Compound Detail
CHEMBL2430197
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Basic Information
| ChEMBL ID | CHEMBL2430197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAMAHXVQDCGFBA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.49
ALogP
6
HBA
3
HBD
78.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1867 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 530.0 | nM | 6.28 | Inhibition of TNFalpha-induced nuclear factor-kappa-B activation in human HEK293... | 23994869 |
| Aromatase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of aromatase (unknown origin) using dibenzylfluorscein as substrate i... | 23994869 |
| Nitric oxide synthase, inducible | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of iNOS-mediated NO production in mouse RAW264.7 cells by Griess assa... | 23994869 |
| HEK293 | IC50 | = | 21200.0 | nM | 4.67 | Cytotoxicity against human HEK293 cells assessed as reduction in cell survival | 23994869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994869 | 10.1016/j.ejmech.2013.07.052 | NAD(P)H dehydrogenase [quinone] 1 | 4 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | Aromatase | 3 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | Nitric oxide synthase, inducible | 3 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | RAW264.7 | 2 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | Liver microsomes | 2 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | HEK293 | 2 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | Unchecked | 2 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | Retinoic acid receptor RXR-alpha | 1 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | Radical scavenging activity | 1 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | NON-PROTEIN TARGET | 1 |
| 23994869 | 10.1016/j.ejmech.2013.07.052 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine