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Compound Detail

CHEMBL5848614

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Nc1nc(N2CCC3(CC2)C[C@@H](F)C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5848614
Phase Preclinical
Structure Type MOL
InChI Key BPVRZGJLDLZPGD-CMPLNLGQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
2.89
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClFN7S
MW 423.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.79

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 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine