Compound Detail
CHEMBL4218514
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C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(-c5ccc(OC)cc5)cc4[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4218514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUNRCRRAPBQORR-WRHIHAPESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
5.29
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.67
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.43 | 6.43 | 370.0 | 2 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.04 | 5.04 | 9200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant human CYP1B1 incubated for 45 mins using 7-ethyl-O-res... | 30216063 |
| Cytochrome P450 1B1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A1 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of recombinant human CYP1A1 incubated for 25 mins using 7-ethyl-O-res... | 30216063 |
| Cytochrome P450 1A1 | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30216063 | 10.1021/acs.jmedchem.8b00907 | Cytochrome P450 1B1 | 3 |
| 30216063 | 10.1021/acs.jmedchem.8b00907 | Cytochrome P450 1A1 | 3 |
| 30216063 | 10.1021/acs.jmedchem.8b00907 | Unchecked | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1B1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1A1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine