Compound Detail
CHEMBL4744883
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4744883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJHZCUMSOMYADJ-SOFGYWHQSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.04
ALogP
11
HBA
3
HBD
139.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 0.3833 | hr | Mus musculus |
| T1/2 | 0.3333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... | 29360358 |
| MV4-11 | IC50 | = | 240.0 | nM | 6.62 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 29360358 |
| PC-3 | IC50 | = | 1720.0 | nM | 5.76 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 29360358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29360358 | 10.1021/acs.jmedchem.7b01465 | ADMET | 3 |
| 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 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | No relevant target | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine