Compound Detail
CHEMBL508572
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O=C(CN1CCCC1)Nc1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4ccc(NC(=O)CN5CCCC5)cc4)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL508572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CROYNBMTRRPDSN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
5.90
ALogP
7
HBA
6
HBD
164.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.84
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 1.4 | 10'6/M | Homo sapiens |
| KA | 2.1 | 10'6/M | - |
| KA | 5.1 | 10'6/M | - |
| KA | 14.0 | 10'6/M | - |
| KA | 1.0 | 10'3/M | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 19053833 |
| ADMET | IC50 | = | 16400.0 | nM | 4.79 | Cytotoxicity against human WI38 cells after 96 hrs by SRB assay | 19053833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053833 | 10.1021/jm801245v | Unchecked | 14 |
| 19053833 | 10.1021/jm801245v | MCF7 | 6 |
| 19053833 | 10.1021/jm801245v | A549 | 2 |
| 19053833 | 10.1021/jm801245v | Telomerase reverse transcriptase | 2 |
| 19053833 | 10.1021/jm801245v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine