Compound Detail
CHEMBL3322225
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Basic Information
| ChEMBL ID | CHEMBL3322225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVAOFCLTAGCTAU-HXUWFJFHSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
3.89
ALogP
2
HBA
3
HBD
82.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.53
Ki 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 CHEMBL2288 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 CHEMBL2288 | IC50 | 5.53 | 5.53 | 2960.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Ki | = | 138.0 | nM | 6.86 | Inhibition of Pin1 (unknown origin) | 25091930 |
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | IC50 | = | 2960.0 | nM | 5.53 | Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Esc... | 29576270 |
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | IC50 | = | 2960.0 | nM | 5.53 | Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escheric... | 27692510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25091930 | 10.1016/j.bmcl.2014.07.044 | No relevant target | 3 |
| 25091930 | 10.1016/j.bmcl.2014.07.044 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 1 |
| 29576270 | 10.1016/j.bmc.2018.03.024 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 1 |
| 27692510 | 10.1016/j.bmc.2016.09.049 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 1 |
Data from ChEMBL 36 via Core Engine