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Compound Detail

CHEMBL6011169

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NC(=O)c1nc(Sc2cccnc2C(F)(F)F)c(N)nc1N1CCC2(CC[C@@H]2N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6011169
Phase Preclinical
Structure Type MOL
InChI Key NAIWLOCQHRHCQJ-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
2.43
ALogP
8
HBA
3
HBD
137.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F3N7OS
MW 453.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.28 7.28 53.0 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 = 53.0 nM 7.28 SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through bindi... -

Data from ChEMBL 36 via Core Engine