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Compound Detail

CHEMBL1503793

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CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S

Basic Information

ChEMBL ID CHEMBL1503793
Phase Preclinical
Structure Type MOL
InChI Key DMQCJSQWRZRAFU-RIYZIHGNSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
2.91
ALogP
7
HBA
3
HBD
120.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O6S2
MW 418.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

IC50 5 meas. best 6.01
EC50 3 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
IC50 6.01 6.01 968.0 1
Cysteine protease ATG4B
CHEMBL1741221
IC50 4.96 4.96 11000.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
IC50 4.84 4.84 14600.0 1
Phospholipase A2
CHEMBL4426
IC50 4.58 4.58 26600.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
EC50 4.29 4.29 50800.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
EC50 4.21 4.21 62200.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
EC50 4.12 4.12 76800.0 1
Prothrombin
CHEMBL4471
IC50 4.01 4.01 98500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine