Compound Detail
CHEMBL4535754
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C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC6=C(Cl)C(=O)c7ccc(C)nc7C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4535754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXANXODIUVKSDK-JCVUFJQVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
690.4
MW (Da)
9.83
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| COLO-829 CHEMBL2366275 | IC50 | 5.33 | 5.33 | 4680.0 | 1 |
| C32 CHEMBL1075401 | IC50 | 5.19 | 5.19 | 6520.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.95 | 4.95 | 11340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 590.0 | nM | 6.23 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31158746 |
| MDA-MB-231 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31158746 |
| MCF7 | IC50 | = | 1580.0 | nM | 5.8 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31158746 |
| COLO-829 | IC50 | = | 4680.0 | nM | 5.33 | Antiproliferative activity against human COLO829 cells assessed as reduction in ... | 31158746 |
| C32 | IC50 | = | 6520.0 | nM | 5.19 | Antiproliferative activity against human C32 cells assessed as reduction in cell... | 31158746 |
| T47D | IC50 | = | 11340.0 | nM | 4.95 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | 31158746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158746 | 10.1016/j.ejmech.2019.05.063 | NAD(P)H dehydrogenase [quinone] 1 | 15 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | C32 | 2 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MCF7 | 2 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | A549 | 2 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | SNB-19 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | COLO-829 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | T47D | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine