Compound Detail
CHEMBL1689438
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O=C1c2ccc3c4ccc5c6c(cc(N7CCCCC7)c(c7ccc(c2c37)C(=O)N1CCOCCN1CCCCC1)c64)C(=O)N(CCOCCN1CCCCC1)C5=O
Basic Information
| ChEMBL ID | CHEMBL1689438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGZRBXCLONSIDZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
784.0
MW (Da)
6.92
ALogP
9
HBA
0
HBD
102.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M14 CHEMBL614317 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| M14 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human M14 cells after 4 days by clonogenic assay relative t... | 21280624 |
| HT-29 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HT-29 cells after 4 days by clonogenic assay relative... | 21280624 |
| Telomerase reverse transcriptase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human Telomerase activity in cell free system by TRAP assay | 21280624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21280624 | 10.1021/jm1013665 | BJ | 29 |
| 21280624 | 10.1021/jm1013665 | Nucleic Acid | 12 |
| 21280624 | 10.1021/jm1013665 | Telomerase reverse transcriptase | 1 |
| 21280624 | 10.1021/jm1013665 | PC-3 | 1 |
| 21280624 | 10.1021/jm1013665 | M14 | 1 |
| 21280624 | 10.1021/jm1013665 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine