Compound Detail
CHEMBL4638495
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O=C(CN1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1)NCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL4638495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTETXVUOPFSTLY-KWRHIPAJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
799.9
MW (Da)
3.02
ALogP
13
HBA
3
HBD
177.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KM12 CHEMBL614709 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KM12 | IC50 | = | 0.9 | nM | 9.05 | 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