Compound Detail
CHEMBL662
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Basic Information
| ChEMBL ID | CHEMBL662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBQKCCHYAOITMY-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
95.1
MW (Da)
0.79
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 2.89
IC50 2 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.17 | 4.165 | 68137.0 | 2 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | Kd | 2.89 | 2.89 | 1300000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 68137.0 | nM | 4.17 | Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay | 17944451 |
| MIA PaCa-2 | IC50 | = | 68804.0 | nM | 4.16 | Cytotoxicity against human MIA PaCa2 cells after 72 hrs by MTT assay | 17944451 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 | Kd | = | 1300000.0 | nM | 2.89 | Binding affinity to 15N-labeled FKBP51 (1 to 140 residues) (unknown origin) expr... | 32420743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4032427 | 10.1021/jm00147a021 | Neuronal acetylcholine receptor | 5 |
| 281531 | 10.1021/jm00207a007 | Unchecked | 5 |
| 6945436 | 10.1021/jm00141a016 | Erythroleukemia cell line | 4 |
| 17944451 | 10.1021/jm070396q | MIA PaCa-2 | 2 |
| 32420743 | 10.1021/acs.jmedchem.0c00120 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 2 |
| 12127537 | 10.1016/s0960-894x(02)00365-7 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine