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Compound Detail

CHEMBL2323626

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CNc1ccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3C4)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323626
Phase Preclinical
Structure Type MOL
InChI Key LOMMVSNHQQDMLI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
4.28
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N5O2
MW 445.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetyl-CoA carboxylase 2
CHEMBL4829
 IC50 8.89 8.89 1.3 1
Acetyl-CoA carboxylase 1
CHEMBL3351
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetyl-CoA carboxylase 2 IC50 = 1.3 nM 8.89 Inhibition of human recombinant ACC2 24900556
Acetyl-CoA carboxylase 1 IC50 = 2.2 nM 8.66 Inhibition of human recombinant ACC1 24900556

Literature References

PubMed DOI Target Context # Activities
24900556 10.1021/ml3004044 Acetyl-CoA carboxylase 2 1
24900556 10.1021/ml3004044 Acetyl-CoA carboxylase 1 1

Data from ChEMBL 36 via Core Engine