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Compound Detail

CHEMBL1371777

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Clc1ccccc1CSc1nnc(-c2ccco2)c(-c2ccco2)n1

Basic Information

ChEMBL ID CHEMBL1371777
Phase Preclinical
Structure Type MOL
InChI Key HZYOUKHXCBYDBT-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.8
MW (Da)
5.34
ALogP
6
HBA
0
HBD
65.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClN3O2S
MW 369.83
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 6.48
EC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 6.48 5.73 329.0 2
Ephrin type-A receptor 4
CHEMBL1293259
IC50 5.61 5.61 2460.0 1
Phospholipase A2
CHEMBL4426
IC50 5.12 5.12 7530.0 1
Cysteine protease ATG4B
CHEMBL1741221
IC50 4.94 4.94 11400.0 1
Unchecked
CHEMBL612545
EC50 4.82 4.815 15000.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
IC50 4.71 4.71 19700.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 4.62 4.565 24200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine