Compound Detail
CHEMBL554203
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Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N
Basic Information
| ChEMBL ID | CHEMBL554203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDWUUSQTVXETLJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195278 |
| Active Moiety | CHEMBL1195278 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
1.44
ALogP
10
HBA
7
HBD
212.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | IC50 | = | 500.0 | nM | 6.3 | Inhibitory concentration against human estrogen receptor(ER) polymerase chain re... | 10602698 |
| K562 | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of K-562 cell proliferation | 10602698 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory concentration against human c-myc polymerase chain reaction product | 10602698 |
| Human immunodeficiency virus 1 | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against HIV-1 LTR polymerase chain reaction product | 10602698 |
| Jurkat | IC50 | = | 25000.0 | nM | 4.6 | In vitro inhibition of Jurkat cell proliferation | 10602698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10602698 | 10.1021/jm991033w | Jurkat | 1 |
| 10602698 | 10.1021/jm991033w | K562 | 1 |
| 10602698 | 10.1021/jm991033w | Unchecked | 1 |
| 10602698 | 10.1021/jm991033w | Nucleic Acid | 1 |
| 10602698 | 10.1021/jm991033w | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine