Compound Detail
CHEMBL3969644
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CN(CCCCC(=O)NO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3969644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCNURMXDYMDEIC-KXQOOQHDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
914.5
MW (Da)
7.93
ALogP
12
HBA
4
HBD
177.5
PSA (Ų)
0.02
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate... | - |
Data from ChEMBL 36 via Core Engine