Compound Detail
CHEMBL4641378
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O=C1CCC(N2C(=O)c3ccc(NCCN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4641378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APRUIDKBAJQJRN-XGDNGBMYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
742.8
MW (Da)
3.91
ALogP
12
HBA
2
HBD
148.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KM12 CHEMBL614709 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KM12 | IC50 | = | 3.4 | nM | 8.47 | Antiproliferative activity against human KM12 cells expressing TPM3-TRKA assesse... | 32550985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32550985 | 10.1021/acsmedchemlett.0c00235 | KM12 | 1 |
Data from ChEMBL 36 via Core Engine