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Compound Detail

CHEMBL5807053

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Nc1nc(N2CCC3(CC2)C[C@H](O)C[C@H]3N)cnc1Sc1cccnc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5807053
Phase Preclinical
Structure Type MOL
InChI Key COBYATDUTRMEHT-DGCLKSJQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.69
ALogP
8
HBA
3
HBD
114.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23F3N6OS
MW 440.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.22 8.22 6.0 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 = 6.0 nM 8.22 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine