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Compound Detail

CHEMBL1710376

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O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710376
Phase Preclinical
Structure Type MOL
InChI Key STBLTBXUEVXXQL-DHRITJCHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
5.68
ALogP
6
HBA
3
HBD
86.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClN4O2S
MW 448.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 24100.0 nM 4.62 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -

Data from ChEMBL 36 via Core Engine