Compound Detail
CHEMBL5574245
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Basic Information
| ChEMBL ID | CHEMBL5574245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALRSOLQVKXGWII-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
445.3
MW (Da)
3.55
ALogP
6
HBA
1
HBD
92.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Kd 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.2 | 5.2 | 6330.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.18 | 5.18 | 6560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 38336655 |
| A549 | IC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 38336655 |
| DU-145 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human DU-145 cells assessed as inhibition of ... | 38336655 |
| MDA-MB-231 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38336655 |
| Tubulin | IC50 | = | 6330.0 | nM | 5.2 | Inhibition of tubulin polymerization (unknown origin) measured every 60 secs for... | 38336655 |
| Unchecked | Kd | = | 6560.0 | nM | 5.18 | Binding affinity to porcine brain tubulin polymerization assessed as dissociatio... | 38336655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38336655 | 10.1021/acs.jmedchem.3c02399 | PC-3 | 44 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | Unchecked | 27 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | ADMET | 9 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | Tubulin | 4 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | A549 | 2 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | DU-145 | 1 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | MDA-MB-231 | 1 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | Tubulin beta | 1 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | Cell membrane | 1 |
| 38336655 | 10.1021/acs.jmedchem.3c02399 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine