Compound Detail
CHEMBL1824839
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CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
Basic Information
| ChEMBL ID | CHEMBL1824839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVOWWSRLGCNEGB-VJENCBHGSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.7
MW (Da)
6.21
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LAMA-84 CHEMBL2366090 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LAMA-84 | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human LAMA-84 cells assessed as cell viability after 48 hrs... | 21797280 |
| HT-29 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... | 21797280 |
| HepG2 | IC50 | = | 13300.0 | nM | 4.88 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 21797280 |
| PC-3 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... | 21797280 |
| BJ | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human BJ cells assessed as cell viability after 48 hrs by a... | 21797280 |
| ADMET | IC50 | = | 25800.0 | nM | 4.59 | Cytotoxicity against human ARPE19 cells assessed as cell viability after 48 hrs ... | 21797280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21797280 | 10.1021/jm200803d | HT-29 | 2 |
| 21797280 | 10.1021/jm200803d | ADMET | 1 |
| 21797280 | 10.1021/jm200803d | LAMA-84 | 1 |
| 21797280 | 10.1021/jm200803d | HepG2 | 1 |
| 21797280 | 10.1021/jm200803d | PC-3 | 1 |
| 21797280 | 10.1021/jm200803d | BJ | 1 |
Data from ChEMBL 36 via Core Engine