Compound Detail
CHEMBL12094
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Cc1c(CN(C)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
Basic Information
| ChEMBL ID | CHEMBL12094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQCFFYVRUFKELC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.18
ALogP
9
HBA
5
HBD
197.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.62
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 9.62 | 9.255 | 0.2 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 0.24 | nM | 9.62 | Compound was evaluated for inhibitory effect on growth of L1210 cells at IC50 (n... | 2423690 |
| L1210 | IC50 | = | 1.3 | nM | 8.89 | Concentration required to inhibit the growth of L1210 cells. | 9022805 |
| NON-PROTEIN TARGET | IC50 | = | 78.0 | nM | 7.11 | Concentration required to inhibit the growth of chang liver cells. | 9022805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022805 | 10.1021/jm950553y | Mus musculus | 16 |
| 2423690 | 10.1021/jm00156a029 | L1210 | 4 |
| 2423690 | 10.1021/jm00156a029 | P388 | 4 |
| 2423690 | 10.1021/jm00156a029 | Dihydrofolate reductase | 1 |
| 9022805 | 10.1021/jm950553y | L1210 | 1 |
| 9022805 | 10.1021/jm950553y | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine