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Compound Detail

CHEMBL5913482

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Nc1cc(Sc2ncc(N3CCC4(CCC[C@H]4N)CC3)nc2N)c(Cl)c(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5913482
Phase Preclinical
Structure Type MOL
InChI Key MICUNLQSIHQTMA-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
3.59
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23Cl2N7S
MW 440.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.03 8.03 9.3 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 = 9.3 nM 8.03 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine