Compound Detail
CHEMBL30424
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Cc1cccc2nc3cccc(C(=O)NCCNCCNCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12
Basic Information
| ChEMBL ID | CHEMBL30424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFOADSRLCHRTKT-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
3.84
ALogP
8
HBA
4
HBD
133.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 10.33 | 10.33 | 0.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.74 | 9.085 | 0.2 | 2 |
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| D3F CHEMBL614153 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| P388 CHEMBL389 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 0.047 | nM | 10.33 | Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... | 11311063 |
| HT-29 | IC50 | = | 0.08 | nM | 10.1 | Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... | 11311063 |
| NON-PROTEIN TARGET | IC50 | = | 0.18 | nM | 9.74 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| Lewis lung carcinoma cell line | IC50 | = | 2.8 | nM | 8.55 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| NON-PROTEIN TARGET | IC50 | = | 3.7 | nM | 8.43 | Concentration of the drug to reduce cell number to 50% of controls in AuxB1 cell... | 11311063 |
| D3F | IC50 | = | 4.4 | nM | 8.36 | Concentration of the drug to reduce cell number to 50% of controls in D3F cell l... | 11311063 |
| P388 | IC50 | = | 21.0 | nM | 7.68 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311063 | 10.1021/jm0003283 | Unchecked | 5 |
| 11311063 | 10.1021/jm0003283 | Mus musculus | 4 |
| 11311063 | 10.1021/jm0003283 | NON-PROTEIN TARGET | 3 |
| 11311063 | 10.1021/jm0003283 | HT-29 | 2 |
| 11311063 | 10.1021/jm0003283 | P388 | 1 |
| 11311063 | 10.1021/jm0003283 | Lewis lung carcinoma cell line | 1 |
| 11311063 | 10.1021/jm0003283 | MCF7 | 1 |
| 11311063 | 10.1021/jm0003283 | CAKI-1 | 1 |
| 11311063 | 10.1021/jm0003283 | SK-OV-3 | 1 |
| 11311063 | 10.1021/jm0003283 | HCT-116 | 1 |
| 11311063 | 10.1021/jm0003283 | MOLT-4 | 1 |
| 11311063 | 10.1021/jm0003283 | U-937 | 1 |
| 11311063 | 10.1021/jm0003283 | D3F | 1 |
Data from ChEMBL 36 via Core Engine