Compound Detail
CHEMBL2314745
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Basic Information
| ChEMBL ID | CHEMBL2314745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKBYSDUFSXFXMP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 6.73 | 6.73 | 187.3 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.51 | 5.51 | 3110.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.25 | 5.25 | 5643.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 187.26 | nM | 6.73 | Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 c... | 23199480 |
| D(1A) dopamine receptor | IC50 | = | 410.0 | nM | 6.39 | Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells ass... | 30981605 |
| D(2) dopamine receptor | IC50 | = | 3110.0 | nM | 5.51 | Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells ass... | 30981605 |
| ECa-109 cell line | IC50 | = | 5643.0 | nM | 5.25 | Reversal of VCR -resistance in human Eca-109 cells assessed as vincristine IC50 ... | 36892076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36892076 | 10.1021/acs.jmedchem.2c02061 | ECa-109 cell line | 3 |
| 30981605 | 10.1016/j.bmc.2019.04.014 | D(1A) dopamine receptor | 2 |
| 30981605 | 10.1016/j.bmc.2019.04.014 | D(2) dopamine receptor | 2 |
| 23199480 | 10.1016/j.bmc.2012.11.002 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine