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Compound Detail

CHEMBL5921242

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COc1nccc(Sc2ncc(N3CCC4(CCC[C@H]4N)CC3)nc2N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5921242
Phase Preclinical
Structure Type MOL
InChI Key BVMGFHBKWCPQQH-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.0
MW (Da)
3.36
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25ClN6OS
MW 420.97
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.82 7.82 15.0 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 = 15.0 nM 7.82 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine