Compound Detail
CHEMBL605530
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COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL605530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGCQKMJALQHROV-ZOPQKVJUSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
7.39
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.94
IC50 1 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.94 | 5.94 | 1150.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.91 | 5.91 | 1240.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 5.81 | 5.81 | 1560.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.79 | 5.79 | 1640.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.53 | 4.53 | 29570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 1150.0 | nM | 5.94 | Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by... | 26177446 |
| NON-PROTEIN TARGET | EC50 | = | 1240.0 | nM | 5.91 | Cytotoxicity against human 518A2 cells assessed as cell survival after 96 hrs by... | 26177446 |
| MCF7 | EC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ... | 26177446 |
| 8505C | EC50 | = | 1560.0 | nM | 5.81 | Cytotoxicity against human 8505C cells assessed as cell survival after 96 hrs by... | 26177446 |
| A549 | EC50 | = | 1640.0 | nM | 5.79 | Cytotoxicity against human A549 cells assessed as cell survival after 96 hrs by ... | 26177446 |
| NON-PROTEIN TARGET | IC50 | = | 29570.0 | nM | 4.53 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 19758808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19758808 | 10.1016/j.bmc.2009.08.046 | NON-PROTEIN TARGET | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | NON-PROTEIN TARGET | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | 8505C | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | A549 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | HT-29 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | MCF7 | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Plasmodium falciparum | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Vero | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine