Compound Detail
CHEMBL4749822
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Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)ccc(F)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4749822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHJPBNFGKNQMK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
594.9
MW (Da)
6.61
ALogP
4
HBA
2
HBD
82.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 9.1 | 8.335 | 0.8 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.92 | 4.86 | 12000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.33 | 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 | = | 0.79 | nM | 9.1 | Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... | 32969660 |
| Prostaglandin F2-alpha receptor | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... | 32969660 |
| Cytochrome P450 3A4 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... | 32969660 |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | 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 | 13 |
| 32969660 | 10.1021/acs.jmedchem.0c00834 | Cytochrome P450 3A4 | 2 |
| 32969660 | 10.1021/acs.jmedchem.0c00834 | No relevant target | 2 |
| 32969660 | 10.1021/acs.jmedchem.0c00834 | Prostaglandin F2-alpha receptor | 2 |
| 32969660 | 10.1021/acs.jmedchem.0c00834 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine