Compound Detail
CHEMBL2430311
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Basic Information
| ChEMBL ID | CHEMBL2430311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWLOALZBDOVWAE-FMEUAVTJSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
2.09
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.98 | 5.225 | 1050.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.59 | 4.59 | 25520.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.56 | 4.56 | 27340.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.48 | 4.48 | 33020.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.47 | 4.47 | 33530.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.41 | 4.41 | 38640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1050.0 | nM | 5.98 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 26774654 |
| A549 | IC50 | = | 25520.0 | nM | 4.59 | Growth inhibition against human A549 cells after 48 hrs by MTT assay | 23999046 |
| HCT-116 | IC50 | = | 27340.0 | nM | 4.56 | Growth inhibition against human HCT116 cells after 48 hrs by MTT assay | 23999046 |
| HT-1080 | IC50 | = | 33020.0 | nM | 4.48 | Growth inhibition against human HT1080 cells after 48 hrs by MTT assay | 23999046 |
| HL-60 | IC50 | = | 33530.0 | nM | 4.47 | Growth inhibition against human HL60 cells after 48 hrs by MTT assay | 23999046 |
| NON-PROTEIN TARGET | IC50 | = | 34190.0 | nM | 4.47 | Growth inhibition against human A375-S2 cells after 48 hrs by MTT assay | 23999046 |
| HepG2 | IC50 | = | 38640.0 | nM | 4.41 | Growth inhibition against human HepG2 cells after 48 hrs by MTT assay | 23999046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23999046 | 10.1016/j.bmcl.2013.08.045 | MRC5 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | K562 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | U-937 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | HL-60 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | HT-1080 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | NON-PROTEIN TARGET | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | A549 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | HCT-116 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | HepG2 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | MCF7 | 2 |
| 23999046 | 10.1016/j.bmcl.2013.08.045 | HeLa | 2 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | ADMET | 1 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine