Compound Detail
CHEMBL335568
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CN(C)CCNC(=O)c1cc(-c2cc(NC(=O)CCCC(=O)Nc3cc(CO)cc(Nc4c5ccccc5nc5ccccc45)c3)cn2C)cn1C
Basic Information
| ChEMBL ID | CHEMBL335568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCDGAFWTXKKXCZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
700.8
MW (Da)
6.01
ALogP
9
HBA
5
HBD
145.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TSGH CHEMBL615018 | IC50 | 4.43 | 4.43 | 36800.0 | 1 |
| HONE1 cell line CHEMBL614830 | IC50 | 4.19 | 4.19 | 63900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.11 | 4.11 | 77800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TSGH | IC50 | = | 36800.0 | nM | 4.43 | In vitro cytotoxicity against human TSGH | 12238927 |
| HONE1 cell line | IC50 | = | 63900.0 | nM | 4.19 | Cytotoxicity against human nasopharyngeal carcinoma HONE-1 | 12238927 |
| HepG2 | IC50 | = | 68000.0 | nM | 4.17 | Cytotoxicity against human hepatoma Hepa-G2 | 12238927 |
| NON-PROTEIN TARGET | IC50 | = | 77800.0 | nM | 4.11 | Cytotoxicity against human nasopharyngeal carcinoma BM-1 | 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