Compound Detail
CHEMBL4292071
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C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN(C)c6ccccc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4292071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYVIJGVUIFMZKB-YIBAOYKTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
617.9
MW (Da)
7.96
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 CHEMBL2288 | IC50 | 5.9 | 5.9 | 1270.0 | 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 | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-ci... | 30153964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153964 | 10.1016/j.bmcl.2018.08.021 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 2 |
| 30153964 | 10.1016/j.bmcl.2018.08.021 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine