Compound Detail
CHEMBL3604412
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3604412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXZWPUZPHVPALL-LMOVPXPDSA-N |
| Parent Compound | CHEMBL3606037 |
| Active Moiety | CHEMBL3606037 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
1.81
ALogP
5
HBA
3
HBD
129.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.91 | 6.91 | 124.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.15 | 6.15 | 707.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 9.1 | nM | 8.04 | Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow ... | 26264840 |
| Carbonic anhydrase 9 | Ki | = | 32.0 | nM | 7.5 | Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow C... | 26264840 |
| Carbonic anhydrase 1 | Ki | = | 124.0 | nM | 6.91 | Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow C... | 26264840 |
| Carbonic anhydrase 2 | Ki | = | 707.0 | nM | 6.15 | Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow C... | 26264840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 9 | 1 |
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 2 | 1 |
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 1 | 1 |
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine