Compound Detail
CHEMBL4749329
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Basic Information
| ChEMBL ID | CHEMBL4749329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLCGSAFOPXWKRX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
6.04
ALogP
4
HBA
0
HBD
32.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.54 | 4.54 | 29200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.54 | 4.54 | 28500.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.38 | 4.38 | 42100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.33 | 4.33 | 47100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.14 | 4.14 | 71900.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.1 | 4.1 | 80100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 28500.0 | nM | 4.54 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 30772606 |
| PC-3 | IC50 | = | 29200.0 | nM | 4.54 | Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... | 30772606 |
| DLD-1 | IC50 | = | 42100.0 | nM | 4.38 | Anticancer activity against human DLD-1 cells assessed as cell growth inhibition... | 30772606 |
| HepG2 | IC50 | = | 47100.0 | nM | 4.33 | Anticancer activity against human HepG2 cells assessed as cell growth inhibition... | 30772606 |
| MCF7 | IC50 | = | 71900.0 | nM | 4.14 | Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... | 30772606 |
| A549 | IC50 | = | 80100.0 | nM | 4.1 | Anticancer activity against human A549 cells assessed as cell growth inhibition ... | 30772606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30772606 | 10.1016/j.ejmech.2019.02.003 | MCF7 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | MDA-MB-231 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | DU-145 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | PC-3 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | HepG2 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | DLD-1 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | A549 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine