Compound Detail
CHEMBL5960981
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COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@@H](C)O)cn5ncc(C#N)c45)cn2)C3)nc1
Basic Information
| ChEMBL ID | CHEMBL5960981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQLOCOBLGCYQDV-WDGBRCNXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
2.89
ALogP
10
HBA
1
HBD
112.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 7.99 | 7.2833 | 10.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 10.2 | nM | 7.99 | RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... | - |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 24.0 | nM | 7.62 | RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... | - |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 576.0 | nM | 6.24 | RET G810R Mutant Assay: The potency of a compound inhibiting G81 OR mutant RET k... | - |
Data from ChEMBL 36 via Core Engine