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Compound Detail

CHEMBL4282989

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CCC(Nc1nc(NC(CC)C2CC2)nc(-c2cccc(Cl)n2)n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282989
Phase Preclinical
Structure Type MOL
InChI Key SDVGLHHVYYZRJZ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
4.79
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27ClN6
MW 386.93
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.52

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.4 7.3933 4.0 6
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.0 nM 8.4 Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher... 32071674
Unchecked IC50 = 6.0 nM 8.22 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 14.0 nM 7.85 Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reductio... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -

Literature References

PubMed DOI Target Context # Activities
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 1
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP] cytoplasmic 1
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP], mitochondrial 1

Data from ChEMBL 36 via Core Engine