Compound Detail
CHEMBL5273489
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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL5273489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUOMPKHATXIZQO-DBIVOMJMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
6.28
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| NCI-H2170 CHEMBL1075534 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... | 36846362 |
| A-375 | IC50 | = | 850.0 | nM | 6.07 | Cytotoxicity against human A-375 cells assessed as inhibition of cell growth inc... | 36846362 |
| SK-MEL-28 | IC50 | = | 850.0 | nM | 6.07 | Cytotoxicity against human SK-MEL-28 cells assessed as inhibition of cell growth... | 36846362 |
| HT-29 | IC50 | = | 870.0 | nM | 6.06 | Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... | 36846362 |
| A549 | IC50 | = | 1220.0 | nM | 5.91 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... | 36846362 |
| NCI-H2170 | IC50 | = | 2110.0 | nM | 5.68 | Cytotoxicity against human NCI-H2170 cells assessed as inhibition of cell growth... | 36846362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36846362 | 10.1039/d2md00275b | PANC-1 | 1 |
| 36846362 | 10.1039/d2md00275b | HT-29 | 1 |
| 36846362 | 10.1039/d2md00275b | A-375 | 1 |
| 36846362 | 10.1039/d2md00275b | SK-MEL-28 | 1 |
| 36846362 | 10.1039/d2md00275b | A549 | 1 |
| 36846362 | 10.1039/d2md00275b | NCI-H2170 | 1 |
Data from ChEMBL 36 via Core Engine