Compound Detail
CHEMBL431742
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Basic Information
| ChEMBL ID | CHEMBL431742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANFLDJLUZLSMBK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.3
MW (Da)
-1.74
ALogP
5
HBA
4
HBD
155.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.38
Kd 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 6.54 | 6.54 | 290.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 42.0 | nM | 7.38 | Binding affinity against human carbonic anhydrase II (hCA -II) | 11425561 |
| Carbonic anhydrase 4 | Ki | = | 50.0 | nM | 7.3 | Compound was evaluated for binding affinity against bovine carbonic anhydrase IV... | 11425561 |
| Carbonic anhydrase 2 | Kd | = | 290.0 | nM | 6.54 | Dissociation constant against human carbonic anhydrase II at 37 degree Centigrad... | - |
| Carbonic anhydrase 1 | Ki | = | 350.0 | nM | 6.46 | Binding affinity against human carbonic anhydrase I (hCA I) | 11425561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 1 | 1 |
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 2 | 1 |
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 4 | 1 |
| - | 10.1016/0960-894X(96)00069-8 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine