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Compound Detail

CHEMBL3115774

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CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115774
Phase Preclinical
Structure Type MOL
InChI Key HIVUMAXJGBETMO-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

363.9
MW (Da)
5.56
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26ClNO3
MW 363.88
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.12

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxoeicosanoid receptor 1
CHEMBL1628461
 IC50 8.15 7.3688 7.0 8

Pharmacokinetic Data

Parameter Value Units Species
AUC 20013.4 ng.hr.mL-1 Macaca fascicularis
Cmax 27000.0 nM Macaca fascicularis
T1/2 1.2 hr Macaca fascicularis
Tmax 0.9 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxoeicosanoid receptor 1 IC50 = 7.0 nM 8.15 Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded ... 24351031
Oxoeicosanoid receptor 1 IC50 = 7.0 nM 8.15 Antagonist activity at OXE receptor in human neutrophils assessed as inhibition ... 25050171
Oxoeicosanoid receptor 1 IC50 = 17.0 nM 7.77 Antagonist activity at OXE receptor in human neutrophils assessed as inhibition ... 29972644
Oxoeicosanoid receptor 1 IC50 = 18.0 nM 7.75 Antagonist activity at 5-oxo-ETE receptor in human neutrophils assessed as inhib... 24948567
Oxoeicosanoid receptor 1 IC50 = 28.0 nM 7.55 Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded ... 24351031
Oxoeicosanoid receptor 1 IC50 = 30.0 nM 7.52 Antagonist activity at OXE receptor (unknown origin) expressed in anti-CD49d-lab... 24351031
Oxoeicosanoid receptor 1 IC50 = 402.0 nM 6.4 Antagonist activity at OXE receptor (unknown origin) expressed in neutrophils as... 24351031
Oxoeicosanoid receptor 1 IC50 = 2175.0 nM 5.66 Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded ... 24351031

Literature References

PubMed DOI Target Context # Activities
24351031 10.1021/jm401292m Oxoeicosanoid receptor 1 8
24351031 10.1021/jm401292m Liver 4
29972644 10.1021/acs.jmedchem.8b00154 Cynomolgus monkey 4
29972644 10.1021/acs.jmedchem.8b00154 ADMET 2
24351031 10.1021/jm401292m Rattus norvegicus 1
24351031 10.1021/jm401292m Unchecked 1
24351031 10.1021/jm401292m fMet-Leu-Phe receptor 1
24351031 10.1021/jm401292m Platelet-activating factor receptor 1
24351031 10.1021/jm401292m Leukotriene B4 receptor 1 1
24948567 10.1016/j.bmcl.2014.05.090 Oxoeicosanoid receptor 1 1
25050171 10.1021/ml500161v Oxoeicosanoid receptor 1 1
29972644 10.1021/acs.jmedchem.8b00154 Oxoeicosanoid receptor 1 1

Data from ChEMBL 36 via Core Engine