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Compound Detail

CHEMBL5889094

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Nc1nc(N2CCC3(CCC3N)CC2)cnc1-c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5889094
Phase Preclinical
Structure Type MOL
InChI Key UVVZJMVSBWFQEI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
3.74
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21Cl2N5
MW 378.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.84 6.84 145.0 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 = 145.0 nM 6.84 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine