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Compound Detail

CHEMBL4276680

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CC(C)(C)CNc1nc(NCC(C)(C)C)nc(-c2cccc(N)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276680
Phase Preclinical
Structure Type MOL
InChI Key WSBQTNQHIJTYLI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
3.43
ALogP
7
HBA
3
HBD
101.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29N7
MW 343.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells ... -

Data from ChEMBL 36 via Core Engine