Compound Detail
CHEMBL127898
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Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL127898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXIVWWPYPSYJLD-UHFFFAOYSA-N |
11
Targets
12
Activities
3
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.73
ALogP
8
HBA
0
HBD
105.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 6.8
IC50 2 meas. best 9.14
EC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| MAP/microtubule affinity-regulating kinase 3 CHEMBL5600 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Serine/threonine-protein kinase TAO1 CHEMBL5261 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
| Serine/threonine-protein kinase 3 CHEMBL4708 | Ki | 5.1 | 5.1 | 7943.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 52.0 | % | Canis lupus familiaris |
| F | 34.0 | % | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Protein farnesyltransferase | 2 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Geranylgeranyl transferase type I | 1 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Canis familiaris | 1 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine