Compound Detail
CHEMBL513491
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL513491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULMVHDYUXBTTIU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208255 |
| Active Moiety | CHEMBL1208255 |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
406.2
MW (Da)
5.40
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.9
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.5 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 12.59 | nM | 7.9 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells | 19332369 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 100.0 | nM | 7.0 | Antagonist activity at human recombinant EP1 receptor expressed in CHO cells ass... | 19332369 |
| Cytochrome P450 2C9 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of human CYP2C9 | 19332369 |
| Cytochrome P450 2C19 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human CYP2C19 | 19332369 |
| Cytochrome P450 3A4 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human CYP3A4 using DEF substrate | 19332369 |
| Cytochrome P450 1A2 | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of human CYP1A2 | 19332369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19332369 | 10.1016/j.bmcl.2009.02.112 | ADMET | 3 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Brain | 3 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Blood | 3 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 3A4 | 2 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | No relevant target | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 1A2 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 2C19 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 2C9 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 2D6 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Liver microsomes | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine