Compound Detail
CHEMBL3968773
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CN(C)CCCNc1ccc(NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc(F)c2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3968773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLRTXOSJRDRRIJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
769.4
MW (Da)
9.58
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 10.8 | 10.8 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.016 | nM | 10.8 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.016 | nM | 10.8 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
Data from ChEMBL 36 via Core Engine