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Compound Detail

CHEMBL252977

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CC(C)C1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252977
Phase Preclinical
Structure Type MOL
InChI Key DGULFQXBQJGUOH-VYYCAZPPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
5.00
ALogP
4
HBA
1
HBD
57.4
PSA (Ų)
0.53
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 C19H23F6N3O2
MW 439.40
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

IC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malonyl-CoA decarboxylase, mitochondrial
CHEMBL4698
 IC50 7.36 7.36 43.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malonyl-CoA decarboxylase, mitochondrial IC50 = 44.0 nM 7.36 Inhibition of human recombinant MCD 17482825
Malonyl-CoA decarboxylase, mitochondrial IC50 = 43.65 nM 7.36 Inhibition of human recombinant MCD 17482825

Literature References

PubMed DOI Target Context # Activities
17482825 10.1016/j.bmc.2007.04.025 Malonyl-CoA decarboxylase, mitochondrial 2

Data from ChEMBL 36 via Core Engine