Compound Detail
CHEMBL3747021
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CN1CCN(C(=O)c2cc3c(NCCN)c4c(c(NCCN)c3o2)C(=O)c2ccccc2C4=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3747021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVMWJXZDYHZJTK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
1.34
ALogP
9
HBA
4
HBD
146.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.6 | 4.6 | 25040.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.6 | 4.6 | 25170.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.58 | 4.58 | 26120.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.21 | 4.21 | 61300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 26633734 |
| K562 | IC50 | = | 25170.0 | nM | 4.6 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 26633734 |
| CCRF-CEM | IC50 | = | 25040.0 | nM | 4.6 | Antiproliferative activity against human CEM cells after 72 hrs by MTT assay | 26633734 |
| L1210 | IC50 | = | 26120.0 | nM | 4.58 | Antiproliferative activity against mouse L1210 cells after 48 hrs by MTT assay | 26633734 |
| HeLa | IC50 | = | 61300.0 | nM | 4.21 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 26633734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26633734 | 10.1021/acs.jmedchem.5b00859 | AGS | 11 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | K562 | 2 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | NON-PROTEIN TARGET | 2 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | HeLa | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | CCRF-CEM | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | L1210 | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | DNA topoisomerase 1 | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine