Compound Detail
CHEMBL4750217
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCl
Basic Information
| ChEMBL ID | CHEMBL4750217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUAZSPTYLUTEDZ-ORYMTKCHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
738.3
MW (Da)
2.38
ALogP
7
HBA
5
HBD
196.0
PSA (Ų)
0.08
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 CHEMBL2288 | Ki | 7.82 | 7.57 | 15.0 | 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 | = | 15.0 | nM | 7.82 | Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured aft... | 37438908 |
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Ki | = | 48.0 | nM | 7.32 | Inhibition of GST-tagged Pin1 (unknown origin) using Suc-Ala-pSer-Pro-Phe-pNA as... | 33246256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33246256 | 10.1016/j.bmc.2020.115878 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 1 |
| 37438908 | 10.1021/acs.jmedchem.3c00390 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 1 |
Data from ChEMBL 36 via Core Engine