Compound Detail
CHEMBL4225631
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CC(C)NC(=N)c1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C(=N)NC(C)C)cc4[nH]3)[nH]c2c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4225631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFSYYCBWJVJJGS-UMDCIIBGSA-N |
| Parent Compound | CHEMBL4302766 |
| Active Moiety | CHEMBL4302766 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
5.18
ALogP
5
HBA
6
HBD
144.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.18
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 66140.0 | nM | 4.18 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 29519603 |
| HepG2 | IC50 | = | 84760.0 | nM | 4.07 | Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay | 29519603 |
| HeLa | IC50 | = | 96780.0 | nM | 4.01 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 29519603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29519603 | 10.1016/j.bmc.2018.02.045 | Calf thymus DNA | 3 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | DNA topoisomerase 1 | 3 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | ADMET | 3 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | MCF7 | 1 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | SW-620 | 1 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | HepG2 | 1 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | HeLa | 1 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | BJ | 1 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | CAKI-2 | 1 |
Data from ChEMBL 36 via Core Engine