Compound Detail
CHEMBL4779307
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COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCNC(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL4779307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHTBDNXLPXHGBS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.42
ALogP
6
HBA
2
HBD
86.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 2.6 | nM | 8.59 | Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058... | 33185101 |
| KARPAS-299 | IC50 | = | 117.0 | nM | 6.93 | Antiproliferative activity against human KARPAS-299 cells incubated for 4 days b... | 33185101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33185101 | 10.1021/acs.jmedchem.0c01550 | ALK tyrosine kinase receptor | 1 |
| 33185101 | 10.1021/acs.jmedchem.0c01550 | KARPAS-299 | 1 |
Data from ChEMBL 36 via Core Engine