Compound Detail
CHEMBL237251
PRONTOCIL Enter ChEMBL ID:
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CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL237251 |
| Name | PRONTOCIL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RALNLQYPLYWQRT-QURGRASLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
2.06
ALogP
10
HBA
5
HBD
242.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-carbonic anhydrase 1 CHEMBL5631 | Ki | 6.9 | 6.9 | 126.0 | 1 |
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767 | Ki | 6.83 | 6.83 | 148.0 | 1 |
| Carbonic anhydrase 3 CHEMBL2885 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-carbonic anhydrase 1 | Ki | = | 126.0 | nM | 6.9 | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... | 19651511 |
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | Ki | = | 148.0 | nM | 6.83 | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... | 19651511 |
| Carbonic anhydrase 3 | Ki | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow k... | 17826101 |
| Carbonic anhydrase 2 | Ki | = | 13000.0 | nM | 4.89 | Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 ... | 19651511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17826101 | 10.1016/j.bmc.2007.08.037 | Carbonic anhydrase 3 | 1 |
| 19651511 | 10.1016/j.bmcl.2009.07.088 | Carbonic anhydrase 2 | 1 |
| 19651511 | 10.1016/j.bmcl.2009.07.088 | Beta-carbonic anhydrase 1 | 1 |
| 19651511 | 10.1016/j.bmcl.2009.07.088 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 1 |
Data from ChEMBL 36 via Core Engine