Compound Detail
CHEMBL3905577
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COC1(CC2CCCCC2)CCN(c2ccc(C(=O)NS(=O)(=O)c3cc([N+](=O)[O-])c(N[C@H](CCN(C)C)CSc4ccccc4)s3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3905577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBUOJJKOGMFKBC-GDLZYMKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
744.0
MW (Da)
7.26
ALogP
11
HBA
2
HBD
134.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.29 | 7.29 | 51.5 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.29 | 7.29 | 51.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 51.45 | nM | 7.29 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 51.45 | nM | 7.29 | Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representa... | - |
Data from ChEMBL 36 via Core Engine