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Compound Detail

CHEMBL4075896

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CC1(N)CCN(c2nc(-c3ccc(-c4ccc(F)cc4)cc3)cs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075896
Phase Preclinical
Structure Type MOL
InChI Key VKSQSBWIOHGCSO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
4.93
ALogP
4
HBA
1
HBD
42.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22FN3S
MW 367.49
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14200.0 nM 4.85 Allosteric inhibition of SHP2 E76A mutant (unknown origin) expressed in Escheric... 29155585

Literature References

PubMed DOI Target Context # Activities
29155585 10.1021/acs.jmedchem.7b01520 Unchecked 1

Data from ChEMBL 36 via Core Engine