Compound Detail
CHEMBL4762615
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Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4762615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEHABLKFQZZGAJ-AATRIKPKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
1.01
ALogP
12
HBA
4
HBD
169.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.51 | 6.51 | 307.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.26 | 5.26 | 5440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 136.0 | nM | 6.87 | Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... | 29360358 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 307.0 | nM | 6.51 | Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in b... | 29360358 |
| MV4-11 | IC50 | = | 5440.0 | nM | 5.26 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 29360358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29360358 | 10.1021/acs.jmedchem.7b01465 | Histone deacetylase 1 | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | MV4-11 | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine