Compound Detail
CHEMBL1765597
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1765597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBBKABSSSHJZGN-QPOONPPESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
883.1
MW (Da)
1.98
ALogP
15
HBA
9
HBD
254.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16-F10 CHEMBL612656 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.015 | 8200.0 | 2 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16-F10 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against mouse B16F10 cells harboring BRAF V600F mutation assessed a... | 21314099 |
| SK-MEL-28 | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human SK-MEL-28 cells harboring BRAF V600F/PTEN mutation as... | 21314099 |
| NON-PROTEIN TARGET | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human MDA1986 cells assessed as cell viability by MTS assay | 21314099 |
| NON-PROTEIN TARGET | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human JMAR cells assessed as cell viability by MTS assay | 21314099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21314099 | 10.1021/np100702p | NON-PROTEIN TARGET | 4 |
| 21314099 | 10.1021/np100702p | B16-F10 | 2 |
| 21314099 | 10.1021/np100702p | SK-MEL-28 | 2 |
Data from ChEMBL 36 via Core Engine