Compound Detail
CHEMBL109278
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Basic Information
| ChEMBL ID | CHEMBL109278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUVVOAPMLQTLBJ-NRFANRHFSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.57
ALogP
7
HBA
0
HBD
91.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.64
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 6.64 | 6.64 | 230.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Outer membrane protein MIP CHEMBL1667669 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 200.0 | nM | 6.7 | Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by s... | 21142106 |
| Unchecked | Ki | = | 230.0 | nM | 6.64 | Inhibition constant against peptidyl prolyl isomerase | - |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 230.0 | nM | 6.64 | Inhibition of FKBP12 | 21142106 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 230.0 | nM | 6.64 | Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succi... | 32786507 |
| Outer membrane protein MIP | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in... | 21142106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21142106 | 10.1021/jm101156y | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| - | 10.1016/S0960-894X(01)80135-9 | Unchecked | 1 |
| 21142106 | 10.1021/jm101156y | Outer membrane protein MIP | 1 |
| 21142106 | 10.1021/jm101156y | Legionella pneumophila | 1 |
| 27591009 | 10.1016/j.bmc.2016.08.025 | No relevant target | 1 |
| 32786507 | 10.1021/acs.jmedchem.0c00911 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
Data from ChEMBL 36 via Core Engine