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Compound Detail

CHEMBL4752237

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CCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752237
Phase Preclinical
Structure Type MOL
InChI Key ZJUNBYODVQMUCZ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

587.0
MW (Da)
6.96
ALogP
4
HBA
2
HBD
82.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33BrClN3O3
MW 586.96
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.83

Activity Summary

IC50 8 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin F2-alpha receptor
CHEMBL1987
 IC50 9.28 8.61 0.5 4
Cytochrome P450 3A4
CHEMBL340
 IC50 5.7 5.325 2000.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 48.33 mL.min-1.kg-1 Rattus norvegicus
CL 21.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin F2-alpha receptor IC50 = 0.53 nM 9.28 Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... 32969660
Prostaglandin F2-alpha receptor IC50 = 0.83 nM 9.08 Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... 32969660
Prostaglandin F2-alpha receptor IC50 = 7.6 nM 8.12 Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... 32969660
Prostaglandin F2-alpha receptor IC50 = 11.0 nM 7.96 Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... 32969660
Cytochrome P450 3A4 IC50 = 2000.0 nM 5.7 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32969660
Cytochrome P450 3A4 IC50 = 5000.0 nM 5.3 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32969660
Cytochrome P450 3A4 IC50 = 5000.0 nM 5.3 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32969660
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32969660

Literature References

PubMed DOI Target Context # Activities
32969660 10.1021/acs.jmedchem.0c00834 Unchecked 24
32969660 10.1021/acs.jmedchem.0c00834 Cytochrome P450 3A4 4
32969660 10.1021/acs.jmedchem.0c00834 No relevant target 4
32969660 10.1021/acs.jmedchem.0c00834 Prostaglandin F2-alpha receptor 4
32969660 10.1021/acs.jmedchem.0c00834 ADMET 2

Data from ChEMBL 36 via Core Engine