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Compound Detail

CHEMBL380487

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CCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380487
Phase Preclinical
Structure Type MOL
InChI Key WUMLUKPMTBLSQX-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
3.37
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.81
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 C15H14F6N2O2
MW 368.28
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malonyl-CoA decarboxylase, mitochondrial
CHEMBL4698
 IC50 9.54 8.04 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malonyl-CoA decarboxylase, mitochondrial IC50 = 0.29 nM 9.54 Inhibition of MCD 16509570
Malonyl-CoA decarboxylase, mitochondrial IC50 = 288.4 nM 6.54 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
16509570 10.1021/jm050109n Malonyl-CoA decarboxylase, mitochondrial 1

Data from ChEMBL 36 via Core Engine