NPASS Compound

Structure

NPC242872 OpenBabel07101718312D 116121 0 0 1 0 0 0 0 0999 V2000 -2.9754 8.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9576 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5947 9.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 9.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 9.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 11.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 6.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 8.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 2.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 13.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4430 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 3.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7147 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 12.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5440 12.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 13.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5141 12.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1570 13.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -3.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 2.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 13.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0278 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 12.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 4.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9817 7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9996 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 9.1804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1525 0.9727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8804 12.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8206 13.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 5.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 3.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4877 6.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6038 11.5978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5009 2.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4877 0.8589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5282 -2.3484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8493 0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9836 12.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7858 -4.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 4.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 -1.7974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9590 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 10.3071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4959 7.7303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9609 9.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 2.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 11.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 9.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 11.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8493 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 2.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 4.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 10.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 7.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7908 13.3659 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -5.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 5.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 4.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 3.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 3.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 8.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 4.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 6.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 10.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 2.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 1.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 -2.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 11.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -1.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 12.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0428 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 6.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 -4.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 5.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 3.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 9.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 2.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 1.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -3.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9996 2.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 10.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 9.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 10.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7656 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 3.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 1.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 6 74 1 0 0 0 0 7 74 1 0 0 0 0 8 74 1 0 0 0 0 9 75 1 0 0 0 0 10 75 1 0 0 0 0 11 92 1 0 0 0 0 12 75 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 44 2 0 0 0 0 19 45 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 41 2 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 43 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 80 1 0 0 0 0 30 93 1 0 0 0 0 31 94 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 55 1 0 0 0 0 35 42 2 0 0 0 0 35 81 1 0 0 0 0 36116 1 0 0 0 0 37 82 2 3 0 0 0 37 95 1 0 0 0 0 39 4 1 6 0 0 0 39 60 1 0 0 0 0 39 82 1 0 0 0 0 40 5 1 1 0 0 0 40 57 1 0 0 0 0 40115 1 0 0 0 0 42 44 1 0 0 0 0 43 76 1 0 0 0 0 44 45 1 0 0 0 0 45 81 1 0 0 0 0 46 20 1 6 0 0 0 46 61 1 0 0 0 0 46 83 1 0 0 0 0 47 33 1 6 0 0 0 47 62 1 0 0 0 0 47 84 1 0 0 0 0 48 32 1 1 0 0 0 48 69 1 0 0 0 0 48 85 1 0 0 0 0 49 34 1 1 0 0 0 49 72 1 0 0 0 0 49 86 1 0 0 0 0 50 36 1 1 0 0 0 50 63 1 0 0 0 0 50 87 1 0 0 0 0 51 27 1 6 0 0 0 51 64 1 0 0 0 0 51 92 1 0 0 0 0 52 21 1 6 0 0 0 52 65 1 0 0 0 0 52 94 1 0 0 0 0 53 66 1 1 0 0 0 53 93 1 0 0 0 0 54 77 2 0 0 0 0 54 96 1 0 0 0 0 55 97 2 0 0 0 0 55 98 1 0 0 0 0 56 38 1 1 0 0 0 56 71 1 0 0 0 0 56 88 1 0 0 0 0 57 70 1 0 0 0 0 57 89 1 1 0 0 0 58 67 1 6 0 0 0 58 74 1 0 0 0 0 58 90 1 0 0 0 0 59 68 1 6 0 0 0 59 75 1 0 0 0 0 59 91 1 0 0 0 0 60 85 2 3 0 0 0 60 99 1 0 0 0 0 61 87 2 3 0 0 0 61100 1 0 0 0 0 62 83 2 3 0 0 0 62101 1 0 0 0 0 63 89 2 3 0 0 0 63102 1 0 0 0 0 64 88 2 3 0 0 0 64103 1 0 0 0 0 65 86 2 3 0 0 0 65104 1 0 0 0 0 66 90 2 3 0 0 0 66105 1 0 0 0 0 67 91 2 3 0 0 0 67106 1 0 0 0 0 68 84 2 3 0 0 0 68107 1 0 0 0 0 69 93 1 0 0 0 0 69108 2 0 0 0 0 70 92 1 0 0 0 0 70109 2 0 0 0 0 71 94 1 0 0 0 0 71110 2 0 0 0 0 72111 2 0 0 0 0 72115 1 0 0 0 0 73 78 2 0 0 0 0 73 79 1 0 0 0 0 73 80 1 0 0 0 0 112116 1 0 0 0 0 113116 2 0 0 0 0 114116 2 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1708.69
Volume:	1611.471
LogP:	1.259
LogD:	1.283
LogS:	-0.927
# Rotatable Bonds:	40
TPSA:	616.1
# H-Bond Aceptor:	39
# H-Bond Donor:	19
# Rings:	6
# Heavy Atoms:	41

MedChem Properties

QED Drug-Likeness Score:	0.012
Synthetic Accessibility Score:	7.639
Fsp3:	0.587
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.168
MDCK Permeability:	0.00047793122939765453
Pgp-inhibitor:	0.002
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.999
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.989
Plasma Protein Binding (PPB):	45.16216278076172%
Volume Distribution (VD):	0.667
Pgp-substrate:	41.907875061035156%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.002
CYP2C19-substrate:	0.014
CYP2C9-inhibitor:	0.022
CYP2C9-substrate:	0.105
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.02
CYP3A4-inhibitor:	0.022
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	0.301
Half-life (T1/2):	0.628

ADMET: Toxicity

hERG Blockers:	0.0
Human Hepatotoxicity (H-HT):	1.0
Drug-inuced Liver Injury (DILI):	0.953
AMES Toxicity:	0.0
Rat Oral Acute Toxicity:	0.014
Maximum Recommended Daily Dose:	0.775
Skin Sensitization:	0.544
Carcinogencity:	0.029
Eye Corrosion:	0.003
Eye Irritation:	0.003
Respiratory Toxicity:	0.967

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC242872

Natural Product ID:	NPC242872
*Common Name:**	Polydiscamide B
IUPAC Name:	2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
Synonyms:
Standard InCHIKey:	SVMYZZWGWZMWMH-SRZFOLISSA-N
Standard InCHI:	InChI=1S/C75H109BrN18O21S/c1-12-75(9,10)59(91-67(106)58(74(6,7)8)90-66(105)53-22-16-30-93(53)69(108)48(85-60(99)39(4)82-37-95)32-41-23-25-43(76)26-24-41)68(107)84-47(33-42-35-81-45-19-14-13-18-44(42)45)62(101)83-46(20-15-29-80-73(78)79)61(100)87-50(36-116(112,113)114)63(102)89-57-40(5)115-72(111)49(34-55(97)98)86-65(104)52-21-17-31-94(52)71(110)56(38(2)3)88-64(103)51(27-28-54(77)96)92(11)70(57)109/h13-14,18-19,23-26,35,37-40,46-53,56-59,81H,12,15-17,20-22,27-34,36H2,1-11H3,(H2,77,96)(H,82,95)(H,83,101)(H,84,107)(H,85,99)(H,86,104)(H,87,100)(H,88,103)(H,89,102)(H,90,105)(H,91,106)(H,97,98)(H4,78,79,80)(H,112,113,114)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57+,58+,59-/m1/s1
SMILES:	CCC(C)(C)[C@@H](C(=N[C@H](Cc1c[nH]c2ccccc12)C(=N[C@@H](CCCNC(=N)N)C(=N[C@H](CS(=O)(=O)O)C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(=O)O)N=C([C@@H]2CCCN2C(=O)[C@@H](C(C)C)N=C([C@H](CCC(=N)O)N(C)C1=O)O)O)O)O)O)O)N=C([C@@H](C(C)(C)C)N=C([C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)Br)N=C([C@@H](C)N=CO)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL403900
PubChem CID:	25077700
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0001813] Peptidomimetics [CHEMONTID:0001961] Depsipeptides [CHEMONTID:0001994] Cyclic depsipeptides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[11277743]
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[11908961]
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota	n.a.	Okinawan	n.a.	PMID[12608859]
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18163586]
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[7769397]
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota	n.a.	Okinawan	n.a.	PMID[7853011]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		EC50	=	1260.0	nM	PMID[468158]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC242872 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	385
0.1-0.2	2417
0.2-0.3	19919
0.3-0.4	13583
0.4-0.5	2972
0.5-0.6	2581
0.6-0.7	683
0.7-0.8	137
0.8-0.85	10
0.85-0.9	2
0.9-0.95	4
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC263117
1.0	High Similarity	NPC125181
0.9706	High Similarity	NPC321939
0.8101	Intermediate Similarity	NPC64216
0.8074	Intermediate Similarity	NPC478029
0.8026	Intermediate Similarity	NPC54744
0.8017	Intermediate Similarity	NPC320968
0.7992	Intermediate Similarity	NPC478028
0.7871	Intermediate Similarity	NPC477107
0.7871	Intermediate Similarity	NPC477109
0.7871	Intermediate Similarity	NPC477108
0.7854	Intermediate Similarity	NPC478158
0.7854	Intermediate Similarity	NPC162860
0.7831	Intermediate Similarity	NPC201831
0.7831	Intermediate Similarity	NPC17487
0.783	Intermediate Similarity	NPC75634
0.7815	Intermediate Similarity	NPC281049
0.7778	Intermediate Similarity	NPC107077
0.7778	Intermediate Similarity	NPC223791
0.7768	Intermediate Similarity	NPC54420
0.7759	Intermediate Similarity	NPC473376
0.7749	Intermediate Similarity	NPC155143
0.7724	Intermediate Similarity	NPC165743
0.7724	Intermediate Similarity	NPC89987
0.7706	Intermediate Similarity	NPC475506
0.7692	Intermediate Similarity	NPC63279
0.7689	Intermediate Similarity	NPC478157
0.7683	Intermediate Similarity	NPC474877
0.7683	Intermediate Similarity	NPC475859
0.7683	Intermediate Similarity	NPC475969
0.7672	Intermediate Similarity	NPC476874
0.7661	Intermediate Similarity	NPC297642
0.7642	Intermediate Similarity	NPC477175
0.7642	Intermediate Similarity	NPC477176
0.7642	Intermediate Similarity	NPC470729
0.7642	Intermediate Similarity	NPC470730
0.7623	Intermediate Similarity	NPC474196
0.7611	Intermediate Similarity	NPC477177
0.7605	Intermediate Similarity	NPC31385
0.7605	Intermediate Similarity	NPC75726
0.7605	Intermediate Similarity	NPC110602
0.7576	Intermediate Similarity	NPC473640
0.7547	Intermediate Similarity	NPC478013
0.7543	Intermediate Similarity	NPC293917
0.7543	Intermediate Similarity	NPC100321
0.7531	Intermediate Similarity	NPC474195
0.7521	Intermediate Similarity	NPC475736
0.751	Intermediate Similarity	NPC477630
0.751	Intermediate Similarity	NPC63031
0.751	Intermediate Similarity	NPC477635
0.7452	Intermediate Similarity	NPC153400
0.7445	Intermediate Similarity	NPC477633
0.7434	Intermediate Similarity	NPC314056
0.743	Intermediate Similarity	NPC69843
0.7425	Intermediate Similarity	NPC171317
0.7423	Intermediate Similarity	NPC314882
0.74	Intermediate Similarity	NPC14288
0.7395	Intermediate Similarity	NPC323927
0.7377	Intermediate Similarity	NPC477714
0.7371	Intermediate Similarity	NPC321592
0.7371	Intermediate Similarity	NPC54803
0.7366	Intermediate Similarity	NPC470732
0.7366	Intermediate Similarity	NPC470731
0.736	Intermediate Similarity	NPC95240
0.736	Intermediate Similarity	NPC223409
0.7336	Intermediate Similarity	NPC477114
0.732	Intermediate Similarity	NPC100547
0.7312	Intermediate Similarity	NPC245055
0.7309	Intermediate Similarity	NPC24370
0.7309	Intermediate Similarity	NPC319232
0.7291	Intermediate Similarity	NPC322135
0.728	Intermediate Similarity	NPC34580
0.728	Intermediate Similarity	NPC304307
0.728	Intermediate Similarity	NPC118559
0.728	Intermediate Similarity	NPC124920
0.728	Intermediate Similarity	NPC261251
0.7265	Intermediate Similarity	NPC477715
0.7245	Intermediate Similarity	NPC478006
0.7244	Intermediate Similarity	NPC325976
0.7243	Intermediate Similarity	NPC207020
0.7243	Intermediate Similarity	NPC478011
0.7243	Intermediate Similarity	NPC478012
0.7241	Intermediate Similarity	NPC243716
0.724	Intermediate Similarity	NPC214142
0.7229	Intermediate Similarity	NPC213629
0.7227	Intermediate Similarity	NPC193761
0.7216	Intermediate Similarity	NPC314176
0.7213	Intermediate Similarity	NPC229348
0.7205	Intermediate Similarity	NPC284888
0.7205	Intermediate Similarity	NPC323752
0.72	Intermediate Similarity	NPC125597
0.7195	Intermediate Similarity	NPC238945
0.7176	Intermediate Similarity	NPC33064
0.7154	Intermediate Similarity	NPC326363
0.7153	Intermediate Similarity	NPC477634
0.7148	Intermediate Similarity	NPC315467
0.7137	Intermediate Similarity	NPC220852
0.7131	Intermediate Similarity	NPC474389
0.7121	Intermediate Similarity	NPC28945
0.7115	Intermediate Similarity	NPC56109
0.7115	Intermediate Similarity	NPC191382
0.7093	Intermediate Similarity	NPC82472
0.7089	Intermediate Similarity	NPC262898
0.708	Intermediate Similarity	NPC473317
0.7069	Intermediate Similarity	NPC94752
0.7064	Intermediate Similarity	NPC473342
0.7064	Intermediate Similarity	NPC477167
0.7063	Intermediate Similarity	NPC19170
0.7059	Intermediate Similarity	NPC478010
0.7059	Intermediate Similarity	NPC478009
0.7057	Intermediate Similarity	NPC471536
0.7054	Intermediate Similarity	NPC285343
0.7052	Intermediate Similarity	NPC155444
0.7046	Intermediate Similarity	NPC179701
0.7009	Intermediate Similarity	NPC321708
0.6996	Remote Similarity	NPC277350
0.698	Remote Similarity	NPC297862
0.6966	Remote Similarity	NPC17059
0.6955	Remote Similarity	NPC14812
0.6948	Remote Similarity	NPC471192
0.6929	Remote Similarity	NPC235885
0.692	Remote Similarity	NPC79386
0.6917	Remote Similarity	NPC327095
0.6917	Remote Similarity	NPC312942
0.6917	Remote Similarity	NPC253987
0.6911	Remote Similarity	NPC469743
0.6908	Remote Similarity	NPC313640
0.6895	Remote Similarity	NPC6865
0.6895	Remote Similarity	NPC153980
0.6891	Remote Similarity	NPC181081
0.689	Remote Similarity	NPC40455
0.688	Remote Similarity	NPC74969
0.6878	Remote Similarity	NPC473763
0.6878	Remote Similarity	NPC117244
0.6877	Remote Similarity	NPC2395
0.6877	Remote Similarity	NPC474896
0.6875	Remote Similarity	NPC476491
0.6873	Remote Similarity	NPC70155
0.686	Remote Similarity	NPC205254
0.686	Remote Similarity	NPC214428
0.686	Remote Similarity	NPC303820
0.686	Remote Similarity	NPC23420
0.686	Remote Similarity	NPC106771
0.686	Remote Similarity	NPC470497
0.6855	Remote Similarity	NPC72956
0.6855	Remote Similarity	NPC54981
0.6851	Remote Similarity	NPC235684
0.685	Remote Similarity	NPC31097
0.6849	Remote Similarity	NPC477166
0.6849	Remote Similarity	NPC304187
0.6848	Remote Similarity	NPC117980
0.6838	Remote Similarity	NPC272174
0.6838	Remote Similarity	NPC228835
0.6836	Remote Similarity	NPC472762
0.6831	Remote Similarity	NPC475935
0.6831	Remote Similarity	NPC94211
0.6831	Remote Similarity	NPC300183
0.6831	Remote Similarity	NPC52909
0.6827	Remote Similarity	NPC471193
0.6827	Remote Similarity	NPC471194
0.6824	Remote Similarity	NPC266192
0.6824	Remote Similarity	NPC476817
0.682	Remote Similarity	NPC474180
0.682	Remote Similarity	NPC188821
0.6813	Remote Similarity	NPC204491
0.6813	Remote Similarity	NPC203614
0.68	Remote Similarity	NPC267965
0.6792	Remote Similarity	NPC294693
0.6783	Remote Similarity	NPC156003
0.6774	Remote Similarity	NPC271862
0.6773	Remote Similarity	NPC474412
0.677	Remote Similarity	NPC267926
0.676	Remote Similarity	NPC151976
0.676	Remote Similarity	NPC87856
0.6758	Remote Similarity	NPC147446
0.6756	Remote Similarity	NPC272549
0.6754	Remote Similarity	NPC66642
0.675	Remote Similarity	NPC88315
0.6749	Remote Similarity	NPC268744
0.6749	Remote Similarity	NPC201266
0.6749	Remote Similarity	NPC220797
0.6749	Remote Similarity	NPC474318
0.6749	Remote Similarity	NPC153123
0.6749	Remote Similarity	NPC475914
0.6747	Remote Similarity	NPC234999
0.6746	Remote Similarity	NPC132211
0.6744	Remote Similarity	NPC57690
0.6744	Remote Similarity	NPC475258
0.6738	Remote Similarity	NPC283219
0.6738	Remote Similarity	NPC213468
0.6738	Remote Similarity	NPC126709
0.6738	Remote Similarity	NPC248041
0.6734	Remote Similarity	NPC71238
0.6734	Remote Similarity	NPC258062
0.6734	Remote Similarity	NPC476525
0.6734	Remote Similarity	NPC476524
0.6734	Remote Similarity	NPC127677
0.6731	Remote Similarity	NPC290529
0.6724	Remote Similarity	NPC267885
0.6721	Remote Similarity	NPC13456

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC242872 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	570
0.2-0.3	1161
0.3-0.4	2541
0.4-0.5	2697
0.5-0.6	1750
0.6-0.7	216
0.7-0.8	26
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8069	Intermediate Similarity	NPD7970	Approved
0.8069	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.7745	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD8272	Phase 2
0.7449	Intermediate Similarity	NPD7711	Discontinued
0.7417	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD8072	Approved
0.73	Intermediate Similarity	NPD8073	Approved
0.7273	Intermediate Similarity	NPD7470	Discontinued
0.7231	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7824	Approved
0.7205	Intermediate Similarity	NPD7791	Approved
0.7205	Intermediate Similarity	NPD7790	Approved
0.7205	Intermediate Similarity	NPD7951	Approved
0.7205	Intermediate Similarity	NPD7950	Approved
0.7205	Intermediate Similarity	NPD7953	Approved
0.7205	Intermediate Similarity	NPD7952	Approved
0.7205	Intermediate Similarity	NPD7789	Approved
0.7185	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7730	Approved
0.7143	Intermediate Similarity	NPD7731	Approved
0.7115	Intermediate Similarity	NPD7781	Approved
0.7115	Intermediate Similarity	NPD7780	Approved
0.7102	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7271	Approved
0.7037	Intermediate Similarity	NPD8322	Phase 2
0.7024	Intermediate Similarity	NPD7716	Approved
0.7024	Intermediate Similarity	NPD7717	Approved
0.7009	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7004	Intermediate Similarity	NPD7944	Discontinued
0.6996	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD7957	Phase 1
0.6969	Remote Similarity	NPD8075	Discontinued
0.6965	Remote Similarity	NPD8119	Discontinued
0.6926	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD8458	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD8169	Discontinued
0.6883	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD8488	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD2095	Phase 2
0.6867	Remote Similarity	NPD2092	Phase 2
0.6867	Remote Similarity	NPD2094	Phase 2
0.6838	Remote Similarity	NPD2096	Phase 2
0.6838	Remote Similarity	NPD2091	Phase 2
0.6815	Remote Similarity	NPD8261	Discontinued
0.6805	Remote Similarity	NPD8375	Approved
0.6792	Remote Similarity	NPD7618	Phase 3
0.6792	Remote Similarity	NPD7619	Phase 3
0.6786	Remote Similarity	NPD8256	Approved
0.6786	Remote Similarity	NPD8257	Approved
0.6786	Remote Similarity	NPD8258	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8271	Discontinued
0.6763	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD8371	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD6595	Phase 3
0.6694	Remote Similarity	NPD7817	Phase 1
0.6692	Remote Similarity	NPD8374	Phase 3
0.6681	Remote Similarity	NPD482	Approved
0.668	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD7001	Phase 3
0.6653	Remote Similarity	NPD4862	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD749	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD8291	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD5426	Phase 3
0.6601	Remote Similarity	NPD8094	Discontinued
0.6591	Remote Similarity	NPD8329	Phase 3
0.6588	Remote Similarity	NPD5818	Discontinued
0.6585	Remote Similarity	NPD4600	Approved
0.6585	Remote Similarity	NPD4601	Approved
0.6585	Remote Similarity	NPD5043	Discontinued
0.6574	Remote Similarity	NPD4520	Approved
0.6569	Remote Similarity	NPD8246	Approved
0.6569	Remote Similarity	NPD8247	Approved
0.6567	Remote Similarity	NPD750	Phase 2
0.6561	Remote Similarity	NPD8093	Discontinued
0.656	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD8284	Discontinued
0.6545	Remote Similarity	NPD8255	Phase 2
0.6534	Remote Similarity	NPD2510	Approved
0.6534	Remote Similarity	NPD7981	Discontinued
0.6534	Remote Similarity	NPD2509	Approved
0.6532	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD8421	Discontinued
0.6531	Remote Similarity	NPD8250	Phase 2
0.6531	Remote Similarity	NPD6664	Approved
0.6525	Remote Similarity	NPD8386	Phase 2
0.6523	Remote Similarity	NPD8325	Phase 3
0.6523	Remote Similarity	NPD8326	Phase 3
0.6523	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD7603	Discontinued
0.6513	Remote Similarity	NPD8289	Discontinued
0.6512	Remote Similarity	NPD1996	Discontinued
0.6498	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7834	Approved
0.6486	Remote Similarity	NPD8484	Phase 2
0.6481	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.648	Remote Similarity	NPD8114	Approved
0.648	Remote Similarity	NPD8115	Approved
0.648	Remote Similarity	NPD8098	Approved
0.6477	Remote Similarity	NPD8316	Phase 2
0.6477	Remote Similarity	NPD8317	Phase 2
0.6468	Remote Similarity	NPD7576	Discontinued
0.6454	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.644	Remote Similarity	NPD6176	Phase 1
0.6437	Remote Similarity	NPD6173	Approved
0.6426	Remote Similarity	NPD6164	Phase 2
0.6426	Remote Similarity	NPD6165	Phase 2
0.6426	Remote Similarity	NPD4086	Phase 1
0.6426	Remote Similarity	NPD7727	Phase 2
0.6426	Remote Similarity	NPD8292	Phase 2
0.6417	Remote Similarity	NPD7465	Suspended
0.6411	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD8431	Approved
0.6397	Remote Similarity	NPD5003	Discontinued
0.639	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD8430	Approved
0.6355	Remote Similarity	NPD8253	Phase 3
0.6349	Remote Similarity	NPD8282	Approved
0.6349	Remote Similarity	NPD8283	Approved
0.6349	Remote Similarity	NPD56	Approved
0.6343	Remote Similarity	NPD7502	Clinical (unspecified phase)
0.6342	Remote Similarity	NPD8524	Approved
0.6337	Remote Similarity	NPD7967	Discontinued
0.6336	Remote Similarity	NPD8356	Approved
0.6332	Remote Similarity	NPD2787	Clinical (unspecified phase)
0.633	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD8459	Approved
0.6323	Remote Similarity	NPD8460	Approved
0.6318	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD8641	Approved
0.6314	Remote Similarity	NPD8359	Phase 2
0.631	Remote Similarity	NPD2893	Phase 3
0.6305	Remote Similarity	NPD7778	Approved
0.6305	Remote Similarity	NPD7777	Approved
0.6305	Remote Similarity	NPD53	Approved
0.6304	Remote Similarity	NPD8097	Phase 3
0.6304	Remote Similarity	NPD8096	Phase 3
0.6293	Remote Similarity	NPD3394	Approved
0.6293	Remote Similarity	NPD8525	Approved
0.6293	Remote Similarity	NPD3393	Approved
0.6293	Remote Similarity	NPD3389	Approved
0.6292	Remote Similarity	NPD7688	Phase 1
0.6286	Remote Similarity	NPD4499	Approved
0.6284	Remote Similarity	NPD5199	Approved
0.6284	Remote Similarity	NPD5198	Approved
0.6279	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD2144	Approved
0.6276	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD3360	Clinical (unspecified phase)
0.627	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD8523	Approved
0.6266	Remote Similarity	NPD3038	Discontinued
0.6265	Remote Similarity	NPD7070	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD2880	Discontinued
0.6264	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.626	Remote Similarity	NPD5884	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD5891	Approved
0.6255	Remote Similarity	NPD8248	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD6479	Discontinued
0.6255	Remote Similarity	NPD484	Approved
0.625	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7661	Clinical (unspecified phase)
0.625	Remote Similarity	NPD4427	Phase 2
0.6245	Remote Similarity	NPD8047	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD7878	Phase 2
0.6241	Remote Similarity	NPD8466	Approved
0.6241	Remote Similarity	NPD8428	Approved
0.6241	Remote Similarity	NPD8465	Approved
0.6241	Remote Similarity	NPD8427	Approved
0.6241	Remote Similarity	NPD8429	Approved
0.6241	Remote Similarity	NPD8467	Approved
0.624	Remote Similarity	NPD4397	Phase 1
0.6235	Remote Similarity	NPD6665	Discontinued
0.6234	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6229	Remote Similarity	NPD2185	Clinical (unspecified phase)
0.622	Remote Similarity	NPD5901	Discontinued
0.6216	Remote Similarity	NPD5679	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD7689	Approved
0.6215	Remote Similarity	NPD6999	Discontinued
0.6215	Remote Similarity	NPD7000	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD5001	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD8399	Phase 1
0.6211	Remote Similarity	NPD7665	Phase 2
0.6211	Remote Similarity	NPD7666	Phase 3
0.6211	Remote Similarity	NPD2442	Approved
0.6211	Remote Similarity	NPD8423	Phase 2
0.6211	Remote Similarity	NPD2443	Approved
0.6204	Remote Similarity	NPD3002	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data