Compound Detail
CHEMBL235506
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Basic Information
| ChEMBL ID | CHEMBL235506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PINOROQDJJEYIM-RUDMXATFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
259.4
MW (Da)
2.35
ALogP
5
HBA
3
HBD
82.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 5.14 | 5.14 | 7300.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.07 | 5.07 | 8530.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.05 | 5.05 | 8850.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.05 | 5.05 | 8830.0 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 7300.0 | nM | 5.14 | Time-independent inhibition of thymidylate synthase from parenteral L1210 cells | 11101356 |
| Carbonic anhydrase 1 | Ki | = | 8530.0 | nM | 5.07 | Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method | 17822907 |
| Carbonic anhydrase 9 | Ki | = | 8830.0 | nM | 5.05 | Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydrat... | 17822907 |
| Carbonic anhydrase 2 | Ki | = | 8850.0 | nM | 5.05 | Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method | 17822907 |
| Thymidylate synthase | Ki | = | 16000.0 | nM | 4.8 | Compound was evaluated for the inhibition of dTMP synthetase with respect to dUM... | 7328576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11101356 | 10.1021/jm000975u | Thymidylate synthase | 1 |
| 11101356 | 10.1021/jm000975u | Unchecked | 1 |
| 7328576 | 10.1021/jm00142a008 | Thymidylate synthase | 1 |
| 17822907 | 10.1016/j.bmc.2007.07.044 | Carbonic anhydrase 1 | 1 |
| 17822907 | 10.1016/j.bmc.2007.07.044 | Carbonic anhydrase 9 | 1 |
| 17822907 | 10.1016/j.bmc.2007.07.044 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine