Compound Detail
CHEMBL2336421
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CCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL2336421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZSCJOMKGFGYAC-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
4.74
ALogP
5
HBA
3
HBD
116.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.35 | 5.475 | 450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate | 23402880 |
| Cytochrome P450 3A4 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumari... | 23402880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Calcitonin gene-related peptide type 1 receptor | 2 |
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Cytochrome P450 3A4 | 2 |
Data from ChEMBL 36 via Core Engine