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Compound Detail

CHEMBL4084959

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CC1(N)CCN(c2nc(-c3cccc(-c4ccc(C#N)cc4)c3)cs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084959
Phase Preclinical
Structure Type MOL
InChI Key MOTDBYINHJSAPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.67
ALogP
5
HBA
1
HBD
65.9
PSA (Ų)
0.72
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 C22H22N4S
MW 374.51
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1760.0 nM 5.75 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