Compound Detail
CHEMBL1329235
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Basic Information
| ChEMBL ID | CHEMBL1329235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAHUZYYLADXTHI-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
4.64
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.39
IC50 2 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.39 | 5.23 | 4040.0 | 4 |
| Nucleic Acid CHEMBL345 | EC50 | 5.16 | 5.16 | 6940.0 | 1 |
| HT-1080 CHEMBL614580 | EC50 | 4.55 | 4.55 | 27900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.09 | 4.08 | 80460.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 4040.0 | nM | 5.39 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 6000.0 | nM | 5.22 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | EC50 | = | 6520.0 | nM | 5.19 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Nucleic Acid | EC50 | = | 6940.0 | nM | 5.16 | PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... | - |
| Unchecked | EC50 | = | 7625.0 | nM | 5.12 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... | - |
| HT-1080 | EC50 | = | 27900.0 | nM | 4.55 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... | - |
| Unchecked | IC50 | = | 80460.0 | nM | 4.09 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
| Unchecked | IC50 | = | 85620.0 | nM | 4.07 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
Data from ChEMBL 36 via Core Engine