Compound Detail
CHEMBL441617
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CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CCC(=O)NCCc3c[nH]cn3)c1C)/C=c1\[nH]/c(c(CC)c1CC)=C\c1[nH]c(c(C)c1CCC(=O)NCCc1c[nH]cn1)/C=C1\N=C(C2)C(C)=C1CC
Basic Information
| ChEMBL ID | CHEMBL441617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFOHFSZIXFGWLI-KVMFXJCQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
888.2
MW (Da)
7.55
ALogP
6
HBA
7
HBD
187.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.07 | 5.07 | 8500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity for relative cell viability compared to untreated control in Primar... | 12747777 |
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity for relative cell viability compared to untreated control in CEF ce... | 12747777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747777 | 10.1021/jm021060d | NON-PROTEIN TARGET | 2 |
| 12747777 | 10.1021/jm021060d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine