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Compound Detail

CHEMBL4104973

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CC1(C)CC(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC(C)(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104973
Phase Preclinical
Structure Type MOL
InChI Key AMGMZJJJNDOYGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.6
MW (Da)
6.20
ALogP
4
HBA
2
HBD
37.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3S
MW 391.58
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5320.0 nM 5.27 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