Compound Detail
CHEMBL4522434
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CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC=O)[C@H](C(C)(C)C=O)CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4522434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBWXCLWKRPPRKP-RSDHPSSXSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
8.10
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 5.27 | 5.27 | 5400.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... | 27149037 |
| 518A2 | EC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... | 27149037 |
| FaDu | EC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... | 27149037 |
| A549 | EC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... | 27149037 |
| SW-1736 | EC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human SW1736 cells assessed as reduction in cell proliferat... | 27149037 |
| HT-29 | EC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... | 27149037 |
| NIH3T3 | EC50 | = | 12200.0 | nM | 4.91 | 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