Compound Detail
CHEMBL4065449
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CC1(C)CC[C@]2(C(=O)N3CCN(CCC(=O)O)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4065449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWUDSPIYVGZRSA-NJDIOTJMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
612.9
MW (Da)
5.74
ALogP
5
HBA
3
HBD
101.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 4.83 | 4.83 | 14956.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.5 | 4.5 | 31505.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.48 | 4.48 | 32875.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 14956.0 | nM | 4.83 | Cytotoxicity against human KB cells assessed as reduction in cell viability afte... | 28237662 |
| A549 | IC50 | = | 31505.0 | nM | 4.5 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 28237662 |
| MDA-MB-231 | IC50 | = | 32875.0 | nM | 4.48 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 28237662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28237662 | 10.1016/j.ejmech.2017.02.025 | A549 | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | Erythrocyte | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | MDA-MB-231 | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | KB | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | Unchecked | 1 |
| 28237662 | 10.1016/j.ejmech.2017.02.025 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine