Compound Detail
CHEMBL308819
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Basic Information
| ChEMBL ID | CHEMBL308819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEHFVZKMAOKFTR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
200.2
MW (Da)
1.80
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.12 | 7.12 | 76.4 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.14 | 6.14 | 730.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.87 | 5.87 | 1350.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 76.4 | nM | 7.12 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior t... | 31287314 |
| Carbonic anhydrase 12 | Ki | = | 730.0 | nM | 6.14 | Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 H... | 26688270 |
| Carbonic anhydrase 9 | Ki | = | 1350.0 | nM | 5.87 | Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hy... | 26688270 |
| Carbonic anhydrase 1 | Ki | = | 72000.0 | nM | 4.14 | Inhibition of human carbonic anhydrase 1 by Stopped-Flow CO2 Hydrase assay | 26688270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37482022 | 10.1016/j.ejmech.2023.115646 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 2 |
| 11527731 | 10.1016/s0960-894x(01)00429-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 1 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 2 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 9 | 1 |
| 26688270 | 10.1021/acs.jmedchem.5b01720 | Carbonic anhydrase 12 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 4 | 1 |
| 30690300 | 10.1016/j.ejmech.2019.01.033 | PC-3 | 1 |
| 30690300 | 10.1016/j.ejmech.2019.01.033 | MGC-803 | 1 |
| 30690300 | 10.1016/j.ejmech.2019.01.033 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine