Compound Detail
CHEMBL436759
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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 | CHEMBL436759 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KZSGJDBAWAUUMC-DHQPFQMDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
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 | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 CHEMBL2288 | Ki | 7.74 | 7.74 | 18.3 | 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 | = | 18.3 | nM | 7.74 | Inhibition of human Pin1 PPIase Activity by protease free PPIase assay | 16570909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570909 | 10.1021/jm060036n | HeLa | 2 |
| 16570909 | 10.1021/jm060036n | Unchecked | 2 |
| 16570909 | 10.1021/jm060036n | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 1 |
| 16570909 | 10.1021/jm060036n | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 | 1 |
| 16570909 | 10.1021/jm060036n | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 16570909 | 10.1021/jm060036n | Peptidyl-prolyl cis-trans isomerase A | 1 |
| 16570909 | 10.1021/jm060036n | Mitogen-activated protein kinase 1 | 1 |
| 16570909 | 10.1021/jm060036n | cAMP-dependent protein kinase (PKA) | 1 |
| 16570909 | 10.1021/jm060036n | Protein kinase C (PKC) | 1 |
| 16570909 | 10.1021/jm060036n | Serine/threonine protein phosphatase PP2B-alpha catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine