Compound Detail
CHEMBL5955498
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O=C(NS(=O)(=O)c1ccc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CCCC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
Basic Information
| ChEMBL ID | CHEMBL5955498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQHBVBJHHZFRTR-UVATWBARSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
963.6
MW (Da)
9.41
ALogP
12
HBA
3
HBD
175.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 11.0 | 11.0 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.01 | nM | 11.0 | TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay: TR-FRET (T... | - |
| Apoptosis regulator Bcl-2 | Ki | = | 0.01 | nM | 11.0 | TBDTR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) Assay: The inh... | - |
Data from ChEMBL 36 via Core Engine