Compound Detail
CHEMBL4086674
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CNC(=O)c1ccc(Nc2nc(O[C@H]3CC[C@@](C)(O)CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4086674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVDWSAXJONFUFB-ZOXYEEGJSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
5.26
ALogP
9
HBA
4
HBD
147.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.6 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.0 | hr | Mus musculus |
| MRT | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CAL-51 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... | 28991472 |
| CAL-51 | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... | 38795520 |
| BT-474 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human BT474 cells assessed as reduction in cell viability a... | 28991472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28991472 | 10.1021/acs.jmedchem.7b01223 | Rattus norvegicus | 3 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | Mus musculus | 2 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | Liver | 2 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | BT-474 | 1 |
| 28991472 | 10.1021/acs.jmedchem.7b01223 | CAL-51 | 1 |
| 38795520 | 10.1016/j.ejmech.2024.116504 | CAL-51 | 1 |
Data from ChEMBL 36 via Core Engine