Compound Detail
CHEMBL4789115
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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL4789115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRDCQGAYWSHBCI-HZCBDIJESA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
4.86
ALogP
7
HBA
3
HBD
119.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.58 | 4.58 | 26420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 959.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 975.7 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 239.65 | nM | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... | 27739679 |
| MDA-MB-231 | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 27739679 |
| HepG2 | IC50 | = | 7400.0 | nM | 5.13 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 27739679 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 26420.0 | nM | 4.58 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by au... | 27739679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27739679 | 10.1021/acs.jmedchem.6b00943 | ADMET | 9 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | MDA-MB-231 | 3 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | MDA-MB-435 | 1 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | HepG2 | 1 |
| 27739679 | 10.1021/acs.jmedchem.6b00943 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine