Compound Detail
CHEMBL1332404
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Basic Information
| ChEMBL ID | CHEMBL1332404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJRRXUGZZNAGQS-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
386.8
MW (Da)
3.84
ALogP
5
HBA
2
HBD
80.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.03
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Daoy CHEMBL612519 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.03 | 6.015 | 941.0 | 2 |
| Streptococcus CHEMBL612313 | EC50 | 5.43 | 5.43 | 3672.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.4 | 5.4 | 3994.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.28 | 5.28 | 5195.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human A375 cells assessed as reduction in cel... | 35978701 |
| Daoy | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human DaOY cells assessed as reduction in cel... | 35978701 |
| Unchecked | EC50 | = | 941.0 | nM | 6.03 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 1009.0 | nM | 6.0 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Streptococcus | EC50 | = | 3672.0 | nM | 5.43 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
| Streptococcus sp. 'group A' | EC50 | = | 3994.0 | nM | 5.4 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 5195.0 | nM | 5.28 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35978701 | 10.1021/acsmedchemlett.2c00249 | Daoy | 1 |
| 35978701 | 10.1021/acsmedchemlett.2c00249 | A-375 | 1 |
| 35978701 | 10.1021/acsmedchemlett.2c00249 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine