Compound Detail
CHEMBL12995
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Basic Information
| ChEMBL ID | CHEMBL12995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRVLEDLJKOSANT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
234.1
MW (Da)
2.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.42 | 5.42 | 3780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1733 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory concentration was evaluated against colorectal tumar cell line LoVo | 8676345 |
| NON-PROTEIN TARGET | IC50 | = | 3780.0 | nM | 5.42 | Cytotoxicity was evaluated against LS174T-stCPG2(Q)3-expressing cell clone | 9857097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24801734 | 10.1021/jm401349g | Unchecked | 6 |
| 513075 | 10.1021/jm00196a023 | B16 | 2 |
| 619146 | 10.1021/jm00199a004 | No relevant target | 2 |
| 8676345 | 10.1021/jm950671l | LoVo | 1 |
| 9857097 | 10.1021/jm980425k | ADMET | 1 |
| 9857097 | 10.1021/jm980425k | NON-PROTEIN TARGET | 1 |
| 619146 | 10.1021/jm00199a004 | W256 | 1 |
| 619146 | 10.1021/jm00199a004 | Rattus norvegicus | 1 |
| 619146 | 10.1021/jm00199a004 | Unchecked | 1 |
| 30247905 | 10.1021/acs.jmedchem.8b00559 | DNA | 1 |
Data from ChEMBL 36 via Core Engine