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Compound Detail

CHEMBL4778736

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Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778736
Phase Preclinical
Structure Type MOL
InChI Key OJYFETIOPQLONV-HDICACEKSA-N
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
4.49
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O3
MW 378.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Long-chain-fatty-acid--CoA ligase 1
CHEMBL4680026
 IC50 7.52 7.52 30.0 1
Long-chain-fatty-acid--CoA ligase 1
CHEMBL4295746
 IC50 7.38 7.38 42.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11800.0 ng.hr.mL-1 Rattus norvegicus
AUC 4970.0 ng.hr.mL-1 Rattus norvegicus
CL 1.75 mL.min-1.kg-1 Rattus norvegicus
Cmax 2932.86 nM Rattus norvegicus
F 119.0 % Rattus norvegicus
Fu 0.017 - Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
Tmax 2.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Long-chain-fatty-acid--CoA ligase 1 IC50 = 30.0 nM 7.52 Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA produt... 33285268
Long-chain-fatty-acid--CoA ligase 1 IC50 = 42.0 nM 7.38 Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA produt... 33285268

Literature References

PubMed DOI Target Context # Activities
33285268 10.1016/j.bmcl.2020.127722 ADMET 12
33285268 10.1016/j.bmcl.2020.127722 Unchecked 4
33285268 10.1016/j.bmcl.2020.127722 No relevant target 3
33285268 10.1016/j.bmcl.2020.127722 Long-chain-fatty-acid--CoA ligase 1 2
33285268 10.1016/j.bmcl.2020.127722 Cytochrome P450 2D6 1
33285268 10.1016/j.bmcl.2020.127722 Cytochrome P450 3A4 1
33285268 10.1016/j.bmcl.2020.127722 Cytochrome P450 2C19 1
33285268 10.1016/j.bmcl.2020.127722 Cytochrome P450 2C9 1
33285268 10.1016/j.bmcl.2020.127722 Cytochrome P450 1A2 1
33285268 10.1016/j.bmcl.2020.127722 Long-chain-fatty-acid--CoA ligase 6 1
33285268 10.1016/j.bmcl.2020.127722 Long-chain-fatty-acid--CoA ligase 4 1
33285268 10.1016/j.bmcl.2020.127722 Long-chain-fatty-acid--CoA ligase 5 1
33285268 10.1016/j.bmcl.2020.127722 Fatty acid CoA ligase Acsl3 1

Data from ChEMBL 36 via Core Engine