Compound Detail
CHEMBL4072947
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Basic Information
| ChEMBL ID | CHEMBL4072947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRWTURPBKJMNJJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
1.42
ALogP
5
HBA
3
HBD
107.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.46 | 5.46 | 3490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.69 | nM | 9.16 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 1 | Ki | = | 3490.0 | nM | 5.46 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 28253618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Mus musculus | 4 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Unchecked | 3 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 2 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 1 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 7 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine