Compound Detail
CHEMBL139229
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CN(C)CCNC(=O)c1cc(NC(=O)CCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4nc4ccccc34)c2)cn1C
Basic Information
| ChEMBL ID | CHEMBL139229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGJBTLYKVSWBCN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
4.61
ALogP
8
HBA
5
HBD
140.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HONE1 cell line CHEMBL614830 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| TSGH CHEMBL615018 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.16 | 5.125 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HONE1 cell line | IC50 | = | 850.0 | nM | 6.07 | Cytotoxicity against human nasopharyngeal carcinoma HONE-1 | 12238927 |
| HT-29 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human colon HT-29 cell line | 12238927 |
| HepG2 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human hepatoma Hepa-G2 | 12238927 |
| TSGH | IC50 | = | 4600.0 | nM | 5.34 | In vitro cytotoxicity against human TSGH | 12238927 |
| NON-PROTEIN TARGET | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human nasopharyngeal carcinoma BM-1 | 12238927 |
| NON-PROTEIN TARGET | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human Glioblastoma multiformi DBTRG | 12238927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238927 | 10.1021/jm0200714 | NON-PROTEIN TARGET | 2 |
| 12238927 | 10.1021/jm0200714 | HT-29 | 1 |
| 12238927 | 10.1021/jm0200714 | HONE1 cell line | 1 |
| 12238927 | 10.1021/jm0200714 | TSGH | 1 |
| 12238927 | 10.1021/jm0200714 | HepG2 | 1 |
| 12238927 | 10.1021/jm0200714 | MX1 | 1 |
| 12238927 | 10.1021/jm0200714 | CCRF-CEM | 1 |
| 12238927 | 10.1021/jm0200714 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine