Compound Detail
CHEMBL3597014
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C=C1CC[C@@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O)C(C)(C)[C@H]1CC/C(C)=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3597014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMZFMIKOZHNSQU-YRIRXBSJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.7
MW (Da)
8.28
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | Inhibition of His6-tagged Mycobacterium tuberculosis Rv3588c expressed in Escher... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00310A | Unchecked | 6 |
| - | 10.1039/C4MD00310A | Mycobacterium tuberculosis | 1 |
| - | 10.1039/C4MD00310A | Beta-carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine