Compound Detail
CHEMBL4438063
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
CC1(C)NC[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4438063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVHNCNVISIEAPB-WPYSJIMHSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
1.49
ALogP
6
HBA
3
HBD
120.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| K562 CHEMBL385 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| HeLa CHEMBL399 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| A2780 CHEMBL614004 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Malme-3M CHEMBL614021 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of HDAC1 (unknown origin) | 30245394 |
| MCF7 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human MCF7 cells | 30245394 |
| A2780 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human A2780 cells | 30245394 |
| Malme-3M | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human MALME-3M cells | 30245394 |
| HT-29 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human HT-29 cells | 30245394 |
| HeLa | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human HeLa cells | 30245394 |
| Unchecked | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human H1229 cells | 30245394 |
| K562 | IC50 | = | 0.36 | nM | 9.44 | Antiproliferative activity against human K562 cells | 30245394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Histone deacetylase 1 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | MCF7 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | A2780 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Malme-3M | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | HT-29 | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | HeLa | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | Unchecked | 1 |
| 30245394 | 10.1016/j.ejmech.2018.08.073 | K562 | 1 |
Data from ChEMBL 36 via Core Engine