Compound Detail
CHEMBL2420684
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Basic Information
| ChEMBL ID | CHEMBL2420684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFXIOEDBHCGEDY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
271.7
MW (Da)
3.97
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.55 | 5.55 | 2824.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.3 | 5.3 | 5046.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progestero... | 23859149 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... | 23859149 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 2824.0 | nM | 5.55 | Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... | 23859149 |
| Cytochrome P450 3A4 | IC50 | = | 5046.0 | nM | 5.3 | Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infec... | 23859149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23859149 | 10.1021/jm400484p | Cytochrome P450 3A4 | 1 |
| 23859149 | 10.1021/jm400484p | Aromatase | 1 |
| 23859149 | 10.1021/jm400484p | Unchecked | 1 |
| 23859149 | 10.1021/jm400484p | Cytochrome P450 11B1, mitochondrial | 1 |
| 23859149 | 10.1021/jm400484p | Cytochrome P450 11B2, mitochondrial | 1 |
| 23859149 | 10.1021/jm400484p | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine