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Compound Detail

CHEMBL4277032

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C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(N)=O)n2)n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277032
Phase Preclinical
Structure Type MOL
InChI Key ANCUHZOTRVEMID-GHMZBOCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
2.45
ALogP
7
HBA
3
HBD
118.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N7O
MW 367.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.76 5.76 1749.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1749.0 nM 5.76 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674

Literature References

PubMed DOI Target Context # Activities
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 1

Data from ChEMBL 36 via Core Engine