Compound Detail
CHEMBL306510
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CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL306510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTXGTJRUYOGULA-FFDWOFMBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
779.0
MW (Da)
4.71
ALogP
7
HBA
5
HBD
168.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 17.0 | nM | 7.77 | Compound was evaluated for the inhibitory constant towards Human Carbonic anhydr... | 8164249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164249 | 10.1021/jm00034a001 | Carbonic anhydrase 2 | 1 |
| 12061879 | 10.1021/jm0105833 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine