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Compound Detail

CHEMBL5789354

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CO[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5789354
Phase Preclinical
Structure Type MOL
InChI Key BROHEWIHUOOTIL-WCQYABFASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.0
MW (Da)
2.56
ALogP
9
HBA
3
HBD
129.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClN7OS
MW 435.99
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.0 8.0 10.0 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 = 10.0 nM 8.0 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine