Compound Detail
CHEMBL2013101
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
CC(=O)N1C(=O)C2(c3ccccc31)N(C(C)=O)N=C1N(N(C(C)=O)C(C)=O)C(=O)C(Cc3ccccc3)=NN12
Basic Information
| ChEMBL ID | CHEMBL2013101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMPIPYUOVLBKIH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
0.92
ALogP
9
HBA
0
HBD
143.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2922 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 7.74 | nM | 8.11 | Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene a... | 22414679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22414679 | 10.1016/j.bmc.2012.02.041 | Cytochrome P450 1A1 | 2 |
Data from ChEMBL 36 via Core Engine