Compound Detail
CHEMBL3905394
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O=C(CSSCC(=O)NCCCCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
Basic Information
| ChEMBL ID | CHEMBL3905394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URTLUQRCNIEBGV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
725.0
MW (Da)
7.25
ALogP
10
HBA
4
HBD
142.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.4 | 40000.0 | 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 (unknown origin) using Fluor-Lys as substrate | - |
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Antiproliferative activity against human MCF7 cells | - |
Data from ChEMBL 36 via Core Engine