Compound Detail
CHEMBL3113072
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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c(-c6ccccc6)nc(=O)[nH]c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3113072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRCHMLSZNBUZOF-PKGZJSIGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
596.9
MW (Da)
8.43
ALogP
4
HBA
1
HBD
72.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.1 | 4.1 | 78900.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.06 | 4.06 | 87400.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 4.01 | 4.01 | 96700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 78900.0 | nM | 4.1 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 24487188 |
| PC-3 | IC50 | = | 87400.0 | nM | 4.06 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 24487188 |
| MDA-MB-453 | IC50 | = | 96700.0 | nM | 4.01 | Cytotoxicity against human MDA-MB-453 cells after 48 hrs by MTT assay | 24487188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24487188 | 10.1016/j.ejmech.2013.12.040 | HT-29 | 1 |
| 24487188 | 10.1016/j.ejmech.2013.12.040 | PC-3 | 1 |
| 24487188 | 10.1016/j.ejmech.2013.12.040 | MDA-MB-231 | 1 |
| 24487188 | 10.1016/j.ejmech.2013.12.040 | MDA-MB-453 | 1 |
| 24487188 | 10.1016/j.ejmech.2013.12.040 | HeLa | 1 |
| 24487188 | 10.1016/j.ejmech.2013.12.040 | MCF7 | 1 |
| 24487188 | 10.1016/j.ejmech.2013.12.040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine