Compound Detail
CHEMBL4575987
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C#CC(=O)OC[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC5=C(Cl)C(=O)c6cccnc6C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4575987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHGPVYUKOGMUPQ-OZPGXKQYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
686.3
MW (Da)
9.13
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| C32 CHEMBL1075401 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.61 | 5.61 | 2430.0 | 1 |
| COLO-829 CHEMBL2366275 | IC50 | 5.18 | 5.18 | 6670.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.85 | 4.85 | 14190.0 | 1 |
| SNB-19 CHEMBL614164 | IC50 | 4.38 | 4.38 | 41990.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.0 | 4.0 | 99390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31158746 |
| C32 | IC50 | = | 1270.0 | nM | 5.9 | Antiproliferative activity against human C32 cells assessed as reduction in cell... | 31158746 |
| MDA-MB-231 | IC50 | = | 2430.0 | nM | 5.61 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31158746 |
| COLO-829 | IC50 | = | 6670.0 | nM | 5.18 | Antiproliferative activity against human COLO829 cells assessed as reduction in ... | 31158746 |
| MCF7 | IC50 | = | 14190.0 | nM | 4.85 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31158746 |
| SNB-19 | IC50 | = | 41990.0 | nM | 4.38 | Antiproliferative activity against human SNB19 cells assessed as reduction in ce... | 31158746 |
| T47D | IC50 | = | 99390.0 | nM | 4.0 | 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