Compound Detail
CHEMBL1089731
KIRENOL Enter ChEMBL ID:
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C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1089731 |
| Name | KIRENOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRYNTARIOIRWAB-JPDRSCFKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.5
MW (Da)
2.25
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 5.6 | 5.595 | 2500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preinc... | 30792102 |
| Coagulation factor X | IC50 | = | 2568.0 | nM | 5.59 | Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as sub... | 30340898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928884 | 10.1021/np9005579 | NON-PROTEIN TARGET | 1 |
| 19928884 | 10.1021/np9005579 | HeLa | 1 |
| 19928884 | 10.1021/np9005579 | B16 | 1 |
| 28009521 | 10.1021/acs.jnatprod.6b00150 | RAW264.7 | 1 |
| 28009521 | 10.1021/acs.jnatprod.6b00150 | MDA-MB-231 | 1 |
| 30340898 | 10.1016/j.bmcl.2018.05.036 | Coagulation factor X | 1 |
| 30792102 | 10.1016/j.bmc.2019.02.032 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine