Compound Detail
CHEMBL384538
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL384538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOILCHAIWOKCMX-PTIQDJESSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
6.69
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.02
Ki 2 meas. best 5.3
IC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 4.02 | 4.02 | 95600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | IC50 | = | 6.7 | nM | 8.17 | Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell di... | 17125259 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5000.0 | nM | 5.3 | Binding affinity to 5HT1A receptor | 17064079 |
| D(2) dopamine receptor | Ki | = | 5000.0 | nM | 5.3 | Binding affinity to D2 receptor | 17064079 |
| ATP-dependent translocase ABCB1 | EC50 | = | 95600.0 | nM | 4.02 | Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apica... | 17064079 |
| ATP-dependent translocase ABCB1 | EC50 | = | 95600.0 | nM | 4.02 | Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human C... | 18257545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125259 | 10.1021/jm060797q | Vitamin D3 receptor | 3 |
| 17064079 | 10.1021/jm060639z | Caco-2 | 2 |
| 18257545 | 10.1021/jm701267q | ATP-dependent translocase ABCB1 | 2 |
| 17064079 | 10.1021/jm060639z | 5-hydroxytryptamine receptor 1A | 1 |
| 17064079 | 10.1021/jm060639z | D(2) dopamine receptor | 1 |
| 17064079 | 10.1021/jm060639z | ATP-dependent translocase ABCB1 | 1 |
| 17064079 | 10.1021/jm060639z | NCI/ADR-RES | 1 |
Data from ChEMBL 36 via Core Engine