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Compound Detail

CHEMBL4283608

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C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283608
Phase Preclinical
Structure Type MOL
InChI Key LSXCAWRVGLPZEY-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
24
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
6.86
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32ClNO3
MW 454.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxoeicosanoid receptor 1
CHEMBL1628461
 IC50 9.92 9.92 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 310542.84 ng.hr.mL-1 Macaca fascicularis
AUC 76727.69 ng.hr.mL-1 Macaca fascicularis
AUC 5902.13 ng.hr.mL-1 Macaca fascicularis
AUC 11804.26 ng.hr.mL-1 Macaca fascicularis
AUC 35412.78 ng.hr.mL-1 Macaca fascicularis
AUC 77635.71 ng.hr.mL-1 Macaca fascicularis
Cmax 106000.0 nM Macaca fascicularis
Cmax 32000.0 nM Macaca fascicularis
Cmax 4500.0 nM Macaca fascicularis
Cmax 7800.0 nM Macaca fascicularis
Cmax 18000.0 nM Macaca fascicularis
Cmax 35000.0 nM Macaca fascicularis
T1/2 3.5 hr Macaca fascicularis
T1/2 3.4 hr Macaca fascicularis
T1/2 0.9 hr Macaca fascicularis
T1/2 1.1 hr Macaca fascicularis
T1/2 1.9 hr Macaca fascicularis
T1/2 2.8 hr Macaca fascicularis
Tmax 1.3 hr Macaca fascicularis
Tmax 0.8 hr Macaca fascicularis
Tmax 0.7 hr Macaca fascicularis
Tmax 0.7 hr Macaca fascicularis
Tmax 1.2 hr Macaca fascicularis
Tmax 1.2 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxoeicosanoid receptor 1 IC50 = 0.12 nM 9.92 Antagonist activity at OXE receptor in human neutrophils assessed as inhibition ... 29972644

Literature References

PubMed DOI Target Context # Activities
29972644 10.1021/acs.jmedchem.8b00154 Cynomolgus monkey 24
29972644 10.1021/acs.jmedchem.8b00154 ADMET 5
29972644 10.1021/acs.jmedchem.8b00154 Oxoeicosanoid receptor 1 1

Data from ChEMBL 36 via Core Engine