Compound Detail
CHEMBL2172208
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Basic Information
| ChEMBL ID | CHEMBL2172208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTVAWPABNJHKFI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.60
ALogP
5
HBA
2
HBD
77.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.38
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 5.38 | 5.25 | 4220.0 | 2 |
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 4220.0 | nM | 5.38 | Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RX... | 23472886 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 7650.0 | nM | 5.12 | Agonist activity at human RXRalpha expressed in african green monkey COS1 cells ... | 22712432 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-st... | 23259865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22712432 | 10.1021/jm3006806 | Retinoic acid receptor RXR-alpha | 3 |
| 23472886 | 10.1021/jm400026k | Retinoic acid receptor RXR-alpha | 3 |
| 22712432 | 10.1021/jm3006806 | COS-1 | 1 |
| 22712432 | 10.1021/jm3006806 | HEK293 | 1 |
| 22712432 | 10.1021/jm3006806 | Unchecked | 1 |
| 23259865 | 10.1021/jm3014458 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23472886 | 10.1021/jm400026k | COS-1 | 1 |
Data from ChEMBL 36 via Core Engine