Compound Detail
CHEMBL4225375
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CC(C)NC(=N)c1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C(=N)NC(C)C)cc4s3)sc2c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4225375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGODDPKLLOQJFV-QYDVPGEISA-N |
| Parent Compound | CHEMBL4299997 |
| Active Moiety | CHEMBL4299997 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
566.8
MW (Da)
6.65
ALogP
7
HBA
4
HBD
113.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BJ CHEMBL614358 | IC50 | 5.33 | 5.33 | 4720.0 | 1 |
| CAKI-2 CHEMBL613852 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.31 | 4.31 | 49470.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.28 | 4.28 | 52930.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.16 | 4.16 | 68800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.04 | 4.04 | 90090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | IC50 | = | 4720.0 | nM | 5.33 | Antiproliferative activity against human BJ cells after 72 hrs by MTT assay | 29519603 |
| CAKI-2 | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human Caki2 cells after 72 hrs by MTT assay | 29519603 |
| SW-620 | IC50 | = | 49470.0 | nM | 4.31 | Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay | 29519603 |
| HeLa | IC50 | = | 52930.0 | nM | 4.28 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 29519603 |
| HepG2 | IC50 | = | 68800.0 | nM | 4.16 | Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay | 29519603 |
| MCF7 | IC50 | = | 90090.0 | nM | 4.04 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 29519603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29519603 | 10.1016/j.bmc.2018.02.045 | ADMET | 3 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | Calf thymus DNA | 2 |
| 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 | DNA topoisomerase 1 | 1 |
| 29519603 | 10.1016/j.bmc.2018.02.045 | CAKI-2 | 1 |
Data from ChEMBL 36 via Core Engine