Compound Detail
CHEMBL3826997
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CCNc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3826997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWAVQHHSGALUAY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
1.84
ALogP
12
HBA
3
HBD
146.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.04 | 8.015 | 9.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 exp... | 27186676 |
| MV4-11 | IC50 | = | 2.51 | nM | 8.6 | Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 h... | 27186676 |
| NON-PROTEIN TARGET | IC50 | = | 9.17 | nM | 8.04 | Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 h... | 27186676 |
| NON-PROTEIN TARGET | IC50 | = | 10.26 | nM | 7.99 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 h... | 27186676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27186676 | 10.1021/acs.jmedchem.6b00579 | NON-PROTEIN TARGET | 2 |
| 27186676 | 10.1021/acs.jmedchem.6b00579 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 27186676 | 10.1021/acs.jmedchem.6b00579 | Histone deacetylase 1 | 1 |
| 27186676 | 10.1021/acs.jmedchem.6b00579 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine