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Compound Detail

CHEMBL1320230

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O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1O

Basic Information

ChEMBL ID CHEMBL1320230
Phase Preclinical
Structure Type MOL
InChI Key RQEWMXYMYOWHQB-OXTPFRESSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.09
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O4S2
MW 372.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.73 5.67 1851.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.62 5.62 2419.4 1
Intestinal-type alkaline phosphatase
CHEMBL3151
IC50 4.8 4.8 15800.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
IC50 4.59 4.59 25900.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
IC50 4.57 4.57 27200.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
IC50 4.51 4.51 30700.0 1
Calpain-2 catalytic subunit
CHEMBL4143
IC50 4.32 4.32 47561.2 1
Aminopeptidase N
CHEMBL4117
IC50 4.13 4.13 73520.0 1
Bifunctional protein GlmU
CHEMBL1293297
IC50 4.09 4.09 80620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine