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Compound Detail

CHEMBL4060253

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CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060253
Phase Preclinical
Structure Type MOL
InChI Key ODPQVXKNLIIEJW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
5.67
ALogP
6
HBA
1
HBD
86.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3O4
MW 443.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 7 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetyl-CoA carboxylase 1
CHEMBL3086
 IC50 9.74 9.74 0.2 1
Acetyl-CoA carboxylase 1
CHEMBL3351
 IC50 9.12 8.8667 0.8 3
Acetyl-CoA carboxylase 2
CHEMBL3108631
 IC50 7.44 7.44 36.0 1
Acetyl-CoA carboxylase 2
CHEMBL4829
 IC50 6.77 6.77 170.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 6880.6 ng.hr.mL-1 Mus musculus
CL 1.467 mL.min-1.kg-1 Mus musculus
Cmax 2514.09 nM Mus musculus
F 60.6 % Mus musculus
MRT 3.69 hr Mus musculus
T1/2 8.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetyl-CoA carboxylase 1 IC50 = 0.18 nM 9.74 Inhibition of mouse His-tagged ACC1 expressed in baculovirus infected SF9 cells ... 31672259
Acetyl-CoA carboxylase 1 IC50 = 0.76 nM 9.12 Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate u... 29232514
Acetyl-CoA carboxylase 1 IC50 = 1.8 nM 8.74 Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60... 29232514
Acetyl-CoA carboxylase 1 IC50 = 1.8 nM 8.74 Inhibition of recombinant human His-tagged ACC1 expressed in baculovirus infecte... 31672259
Acetyl-CoA carboxylase 2 IC50 = 36.0 nM 7.44 Inhibition of mouse His-tagged ACC2 expressed in baculovirus infected SF9 cells ... 31672259
Acetyl-CoA carboxylase 2 IC50 = 170.0 nM 6.77 Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60... 29232514
Acetyl-CoA carboxylase 2 IC50 = 170.0 nM 6.77 Inhibition of recombinant human His-tagged ACC2 expressed in baculovirus infecte... 31672259

Literature References

PubMed DOI Target Context # Activities
31672259 10.1016/j.bmcl.2019.126749 ADMET 10
31672259 10.1016/j.bmcl.2019.126749 Acetyl-CoA carboxylase 1 3
31672259 10.1016/j.bmcl.2019.126749 Acetyl-CoA carboxylase 2 3
29232514 10.1021/acs.jmedchem.7b01547 Acetyl-CoA carboxylase 1 2
31672259 10.1016/j.bmcl.2019.126749 No relevant target 2
29232514 10.1021/acs.jmedchem.7b01547 Acetyl-CoA carboxylase 2 1
29232514 10.1021/acs.jmedchem.7b01547 No relevant target 1
29232514 10.1021/acs.jmedchem.7b01547 Unchecked 1
29232514 10.1021/acs.jmedchem.7b01547 Cytochrome P450 2C8 1
29232514 10.1021/acs.jmedchem.7b01547 Cytochrome P450 2C9 1
31672259 10.1016/j.bmcl.2019.126749 Unchecked 1

Data from ChEMBL 36 via Core Engine