Compound Detail
CHEMBL4582427
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CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)Nc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4582427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSGJKVAMCOMRRR-OPLLWAGLSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
8.90
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 518A2 CHEMBL4483222 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 518A2 | EC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... | 27149037 |
| FaDu | EC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... | 27149037 |
| HT-29 | EC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... | 27149037 |
| SW-1736 | EC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human SW1736 cells assessed as reduction in cell proliferat... | 27149037 |
| MCF7 | EC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... | 27149037 |
| A549 | EC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... | 27149037 |
| NIH3T3 | EC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... | 27149037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27149037 | 10.1016/j.ejmech.2016.04.051 | 518A2 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | FaDu | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | HT-29 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | MCF7 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | A549 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | A2780 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | SW-1736 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine