Compound Detail
CHEMBL1212954
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CC(C)(C)OC(=O)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1212954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOCFWFDAYHFZPF-UHFFFAOYSA-N |
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
4.38
ALogP
6
HBA
2
HBD
117.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 11 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 14 | Ki | = | 85000.0 | nM | 4.07 | Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method | 20590092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 1 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 2 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 3 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 4 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 6 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 7 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 9 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 12 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 13 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 14 | 1 |
| 20590092 | 10.1021/jm1003667 | Carbonic anhydrase 15 | 1 |
Data from ChEMBL 36 via Core Engine