Compound Detail
CHEMBL2048319
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CC=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2048319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEIPNWLVPIGVLH-PXBBAZSNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.7
MW (Da)
7.70
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.8 | 6.8 | 160.0 | 1 |
| Steroid C26-monooxygenase CHEMBL5629 | Kd | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 160.0 | nM | 6.8 | Binding affinity to Mycobacterium tuberculosis CYP142A1 by UV-visible spectropho... | 22647881 |
| Steroid C26-monooxygenase | Kd | = | 450.0 | nM | 6.35 | Binding affinity to Mycobacterium tuberculosis CYP125A1 by UV-visible spectropho... | 22647881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22647881 | 10.1016/j.bmc.2012.05.003 | Unchecked | 6 |
| 22647881 | 10.1016/j.bmc.2012.05.003 | Steroid C26-monooxygenase | 4 |
Data from ChEMBL 36 via Core Engine