Compound Detail
CHEMBL4751817
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL4751817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZSGJDBAWAUUMC-AIBLZPBVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
823.8
MW (Da)
0.21
ALogP
9
HBA
8
HBD
289.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 CHEMBL2288 | Ki | 7.7 | 7.7 | 20.0 | 1 |
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 | = | 20.0 | nM | 7.7 | 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 |
Data from ChEMBL 36 via Core Engine