Compound Detail
CHEMBL77789
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Basic Information
| ChEMBL ID | CHEMBL77789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPMBLPVHJHQFHR-OSTLVTSRSA-N |
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
6.02
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.60
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.27 | 242.0 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.04 | 6.04 | 915.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10785.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 13323.33 | nM | Mus musculus |
| MRT | 1.333 | hr | Mus musculus |
| T1/2 | 0.6322 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Vd | 4.207 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 242.0 | nM | 6.62 | Displacement of [3H]R-1881 from Androgen receptor of PC3-AR cells | 15828836 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of [1-beta-2beta-3H]- -testosterone binding to human steroid 5-alpha-... | 15828836 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of [1-beta-3H]-androstenedione binding to human steroid 5-alpha-reduc... | 15828836 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 915.0 | nM | 6.04 | In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid... | 12773039 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 915.0 | nM | 6.04 | In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escher... | 15828836 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Displacement of [3H]R-1881 from Androgen receptor of LNCaP cells | 15828836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828836 | 10.1021/jm040202w | ADMET | 7 |
| 15828836 | 10.1021/jm040202w | Unchecked | 2 |
| 12773039 | 10.1021/jm020576u | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 15828836 | 10.1021/jm040202w | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 15828836 | 10.1021/jm040202w | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 15828836 | 10.1021/jm040202w | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine