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Compound Detail

CHEMBL3133758

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CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133758
Phase Preclinical
Structure Type MOL
InChI Key ZBXDUDJPTQSVHR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

553.0
MW (Da)
5.89
ALogP
7
HBA
4
HBD
111.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClFN6O3
MW 553.04
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.89 7.775 13.0 4
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.02 7.02 95.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.78 6.78 165.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 13.0 nM 7.89 Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assa... -
Serine/threonine-protein kinase B-raf IC50 = 13.0 nM 7.89 Inhibition of BRAF V600E mutant (unknown origin) 24424304
Serine/threonine-protein kinase B-raf IC50 = 22.0 nM 7.66 Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay -
Serine/threonine-protein kinase B-raf IC50 = 22.0 nM 7.66 Inhibition of BRAF (unknown origin) 24424304
Vascular endothelial growth factor receptor 2 IC50 = 95.0 nM 7.02 Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay -
Vascular endothelial growth factor receptor 2 IC50 = 95.0 nM 7.02 Inhibition of VEGFR2 (unknown origin) 24424304
Epidermal growth factor receptor IC50 = 165.0 nM 6.78 Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay -
Epidermal growth factor receptor IC50 = 165.0 nM 6.78 Inhibition of EGFR (unknown origin) 24424304

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C3MD00096F Serine/threonine-protein kinase B-raf 4
24424304 10.1016/j.ejmech.2013.11.018 Serine/threonine-protein kinase B-raf 4
- 10.1039/C3MD00096F Epidermal growth factor receptor 1
- 10.1039/C3MD00096F Vascular endothelial growth factor receptor 2 1
24424304 10.1016/j.ejmech.2013.11.018 Vascular endothelial growth factor receptor 2 1
24424304 10.1016/j.ejmech.2013.11.018 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine