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Compound Detail

CHEMBL5985997

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Cn1c(N2CCC(C)(CN)CC2)nc2[nH]nc(Sc3cccc(Cl)c3Cl)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5985997
Phase Preclinical
Structure Type MOL
InChI Key AIMSTVPTHUHVQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
3.68
ALogP
7
HBA
2
HBD
92.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22Cl2N6OS
MW 453.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 8.0 nM 8.1 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of... -

Data from ChEMBL 36 via Core Engine