Compound Detail
CHEMBL4866742
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COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCC(=O)CCOc3cccc2c3)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4866742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTCMRSFHPJYIPB-FMXQOUBESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
788.0
MW (Da)
7.43
ALogP
11
HBA
0
HBD
128.3
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | Kd | 7.55 | 7.55 | 28.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1B CHEMBL2430 | Kd | 7.28 | 7.28 | 53.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Kd | 7.21 | 7.21 | 62.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP4 CHEMBL4050 | Kd | 5.41 | 5.41 | 3877.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP5 | Kd | = | 28.0 | nM | 7.55 | Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... | 33666419 |
| Peptidyl-prolyl cis-trans isomerase FKBP1B | Kd | = | 53.0 | nM | 7.28 | Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... | 33666419 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Kd | = | 62.0 | nM | 7.21 | Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... | 33666419 |
| Peptidyl-prolyl cis-trans isomerase FKBP4 | Kd | = | 3877.0 | nM | 5.41 | Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... | 33666419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33666419 | 10.1021/acs.jmedchem.0c02195 | Unchecked | 3 |
| 33666419 | 10.1021/acs.jmedchem.0c02195 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 1 |
| 33666419 | 10.1021/acs.jmedchem.0c02195 | Peptidyl-prolyl cis-trans isomerase FKBP4 | 1 |
| 33666419 | 10.1021/acs.jmedchem.0c02195 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 33666419 | 10.1021/acs.jmedchem.0c02195 | Peptidyl-prolyl cis-trans isomerase FKBP1B | 1 |
Data from ChEMBL 36 via Core Engine