Compound Detail
CHEMBL1604546
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Basic Information
| ChEMBL ID | CHEMBL1604546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKXVTYXMGOFJFT-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
4.50
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.01
EC50 3 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.27 | 5.2233 | 5360.0 | 3 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 5.01 | 5.01 | 9756.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 5360.0 | nM | 5.27 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | EC50 | = | 5630.0 | nM | 5.25 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... | - |
| Unchecked | EC50 | = | 7070.0 | nM | 5.15 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... | - |
| Type-1 angiotensin II receptor | IC50 | = | 9756.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... | - |
| COLO 205 | IC50 | = | 28000.0 | nM | 4.55 | Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay | 22365759 |
| K562 | IC50 | = | 36000.0 | nM | 4.44 | Antiproliferative activity against human K562 cells after 24 hrs by MTT assay | 22365759 |
| IMR-32 | IC50 | = | 41000.0 | nM | 4.39 | Antiproliferative activity against human IMR32 cells after 24 hrs by MTT assay | 22365759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22365759 | 10.1016/j.bmcl.2012.01.126 | K562 | 1 |
| 22365759 | 10.1016/j.bmcl.2012.01.126 | COLO 205 | 1 |
| 22365759 | 10.1016/j.bmcl.2012.01.126 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine