Compound Detail
CHEMBL539574
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COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1cnc(OC)nc1.Cl
Basic Information
| ChEMBL ID | CHEMBL539574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICKMYFOFTQPZRW-QHPUVKLJSA-N |
| Parent Compound | CHEMBL1189850 |
| Active Moiety | CHEMBL1189850 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
627.5
MW (Da)
3.35
ALogP
9
HBA
1
HBD
130.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.77 | 6.33 | 170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 170.0 | nM | 6.77 | Compound was tested in vitro for anticellular activity against HeLa S3 cell grow... | 10052974 |
| HeLa | IC50 | = | 1300.0 | nM | 5.89 | Compound was tested in vitro for anticellular activity against HeLa S3 cell grow... | 10052974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052974 | 10.1021/jm980559y | HeLa | 2 |
| 10052974 | 10.1021/jm980559y | Mus musculus | 2 |
| 10052974 | 10.1021/jm980559y | CCRF S-180 | 1 |
| 10052974 | 10.1021/jm980559y | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine