Compound Detail
CHEMBL2074982
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C[C@]12CC[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2074982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLONBVCUAVPJFV-PCDHEYSGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
1.80
ALogP
7
HBA
4
HBD
133.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.1 | 4.1 | 80000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 4 | IC50 | = | 80000.0 | nM | 4.1 | TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf... | 12523936 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 80000.0 | nM | 4.1 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-ex... | 12523936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12523936 | 10.1042/bj20021886 | ATP-binding cassette sub-family C member 4 | 2 |
Data from ChEMBL 36 via Core Engine