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Compound Detail

CHEMBL6006838

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Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2[nH]nc(-c3ccncc3)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6006838
Phase Preclinical
Structure Type MOL
InChI Key YLPOZGAVZNREHI-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
0.66
ALogP
8
HBA
2
HBD
115.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N7O2
MW 381.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.41 7.41 39.0 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 = 39.0 nM 7.41 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of... -

Data from ChEMBL 36 via Core Engine