Compound Detail
CHEMBL1807165
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1807165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHVOTBCQBLBMAB-GJIZTULQSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
6.71
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.78
IC50 2 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 4.78 | 4.78 | 16700.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 4.69 | 4.69 | 20500.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.58 | 4.58 | 26100.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.57 | 4.57 | 26700.0 | 1 |
| SW-1736 CHEMBL614773 | IC50 | 4.54 | 4.54 | 29090.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.25 | 4.25 | 56500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human MCF7 cells assessed as cell survival after 96 hrs by ... | 26177446 |
| 8505C | EC50 | = | 20500.0 | nM | 4.69 | Cytotoxicity against human 8505C cells assessed as cell survival after 96 hrs by... | 26177446 |
| A549 | EC50 | = | 26100.0 | nM | 4.58 | Cytotoxicity against human A549 cells assessed as cell survival after 96 hrs by ... | 26177446 |
| HT-29 | EC50 | = | 26700.0 | nM | 4.57 | Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by... | 26177446 |
| SW-1736 | IC50 | = | 29090.0 | nM | 4.54 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 21959232 |
| NON-PROTEIN TARGET | IC50 | = | 56500.0 | nM | 4.25 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 21696969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39231005 | 10.1021/acs.jmedchem.4c01213 | Unchecked | 5 |
| 39231005 | 10.1021/acs.jmedchem.4c01213 | Mus musculus | 4 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | NON-PROTEIN TARGET | 3 |
| 39231005 | 10.1021/acs.jmedchem.4c01213 | ADMET | 1 |
| 21696969 | 10.1016/j.bmc.2011.05.054 | NON-PROTEIN TARGET | 1 |
| 39231005 | 10.1021/acs.jmedchem.4c01213 | No relevant target | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | MCF7 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | HT-29 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | A549 | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | 8505C | 1 |
| 26177446 | 10.1016/j.ejmech.2015.07.004 | NON-PROTEIN TARGET | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | A2780 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | 8505C | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | SW-1736 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | MCF7 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | DLD-1 | 1 |
| 21959232 | 10.1016/j.ejmech.2011.08.038 | A549 | 1 |
Data from ChEMBL 36 via Core Engine