Compound Detail
CHEMBL4851816
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COC[C@]1(CCC(C)=C(C)C)Nc2ccc(C(=O)NC3=C(O)CCC3=O)cc2C[C@@H]1Cl
Basic Information
| ChEMBL ID | CHEMBL4851816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDBTUJPKNJGIHJ-URXFXBBRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.0
MW (Da)
4.65
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP C4-2B CHEMBL4296461 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| RWPE-1 CHEMBL4296492 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP C4-2B | IC50 | = | 67.0 | nM | 7.17 | Cytotoxicity against human C42B cells | 34225450 |
| NCI-H446 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human H446 cells | 34225450 |
| MGC-803 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human MGC-803 cells | 34225450 |
| MDA-MB-231 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human MDA-MB-231 cells | 34225450 |
| RWPE-1 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human RWPE-1 cells | 34225450 |
| CWR22R | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human 22Rv1 cells | 34225450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34225450 | 10.1021/acs.jnatprod.1c00297 | LNCaP C4-2B | 14 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | CWR22R | 9 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | Unchecked | 5 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | MDA-MB-231 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | RWPE-1 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | NCI-H446 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine