Compound Detail
CHEMBL4794577
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C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5(C)CC(O)(C4)CC3(C)C5)C(=O)C2)C(=O)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL4794577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJOHLOWXJFJMOG-DEFXNRNFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
2.59
ALogP
6
HBA
3
HBD
124.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Outer membrane protein MIP CHEMBL1667669 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human FKBP12 assessed as reduction in PPIase activity using succin... | 32786507 |
| Outer membrane protein MIP | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activit... | 32786507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786507 | 10.1021/acs.jmedchem.0c00911 | Outer membrane protein MIP | 1 |
| 32786507 | 10.1021/acs.jmedchem.0c00911 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
Data from ChEMBL 36 via Core Engine