Compound Detail
CHEMBL3359180
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Basic Information
| ChEMBL ID | CHEMBL3359180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMDRRXNOPHEJG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
7.17
ALogP
4
HBA
2
HBD
72.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Kd | 8.02 | 7.11 | 9.5 | 2 |
| Carbonic anhydrase 13 CHEMBL3912 | Kd | 5.77 | 5.77 | 1700.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Kd | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Kd | = | 9.5 | nM | 8.02 | Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent therm... | 25358084 |
| Carbonic anhydrase 9 | Kd | = | 630.0 | nM | 6.2 | Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with ful... | 25358084 |
| Carbonic anhydrase 13 | Kd | = | 1700.0 | nM | 5.77 | Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent ther... | 25358084 |
| Carbonic anhydrase 14 | Kd | = | 4300.0 | nM | 5.37 | Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent ther... | 25358084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 9 | 6 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 12 | 4 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 1 | 3 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 2 | 3 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 13 | 3 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 7 | 2 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 3 | 1 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 4 | 1 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 5A, mitochondrial | 1 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 5B, mitochondrial | 1 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 6 | 1 |
| 25358084 | 10.1021/jm501003k | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine