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Compound Detail

CHEMBL1782075

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c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782075
Phase Preclinical
Structure Type MOL
InChI Key YHUSVRKNGDYNRY-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.34
ALogP
6
HBA
0
HBD
58.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6
MW 382.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

IC50 6 meas. best 6.53
Kd 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 6.96 6.22 110.0 3
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.53 6.515 295.0 2
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.5 6.07 316.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.34 6.34 460.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.17 5.17 6692.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit Kd = 110.0 nM 6.96 Binding affinity to human KIT D816V mutant incubated for 1 hr by kinase binding ... 21429632
Platelet-derived growth factor receptor alpha IC50 = 295.0 nM 6.53 Inhibition of human PDGFRA V561D using gamma-33P-ATP as substrate by scintillati... 21429632
Mast/stem cell growth factor receptor Kit IC50 = 316.0 nM 6.5 Inhibition of human KIT D816H using gamma-33P-ATP as substrate by scintillation ... 21429632
Platelet-derived growth factor receptor alpha IC50 = 316.0 nM 6.5 Inhibition of human PDGFRA D842V using gamma-33P-ATP as substrate by scintillati... 21429632
Receptor-type tyrosine-protein kinase FLT3 Kd = 460.0 nM 6.34 Binding affinity to human FLT3 incubated for 1 hr by kinase binding assay 21429632
Mast/stem cell growth factor receptor Kit IC50 = 699.0 nM 6.16 Inhibition of human KIT V560G using gamma-33P-ATP as substrate by scintillation ... 21429632
Mast/stem cell growth factor receptor Kit Kd = 920.0 nM 6.04 Binding affinity to human KIT D816H mutant incubated for 1 hr by kinase binding ... 21429632
Mast/stem cell growth factor receptor Kit Kd = 2200.0 nM 5.66 Binding affinity to human KIT incubated for 1 hr by kinase binding assay 21429632
Mast/stem cell growth factor receptor Kit IC50 = 2823.0 nM 5.55 Inhibition of human KIT D816V using gamma-33P-ATP as substrate by scintillation ... 21429632
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6692.0 nM 5.17 Inhibition of human FLT3 using gamma-33P-ATP as substrate by scintillation count... 21429632

Literature References

PubMed DOI Target Context # Activities
21429632 10.1016/j.ejmech.2011.02.057 Mast/stem cell growth factor receptor Kit 23
21429632 10.1016/j.ejmech.2011.02.057 Platelet-derived growth factor receptor alpha 10
21429632 10.1016/j.ejmech.2011.02.057 Receptor-type tyrosine-protein kinase FLT3 10
21429632 10.1016/j.ejmech.2011.02.057 MDA-MB-468 6
21429632 10.1016/j.ejmech.2011.02.057 Tyrosine-protein kinase ABL1 6
21429632 10.1016/j.ejmech.2011.02.057 Serine/threonine-protein kinase B-raf 4
21429632 10.1016/j.ejmech.2011.02.057 Casein kinase I isoform delta 4
21429632 10.1016/j.ejmech.2011.02.057 NCI-H23 3
21429632 10.1016/j.ejmech.2011.02.057 HT-29 3
21429632 10.1016/j.ejmech.2011.02.057 HCT-15 3
21429632 10.1016/j.ejmech.2011.02.057 COLO 205 3
21429632 10.1016/j.ejmech.2011.02.057 NCI-H522 3
21429632 10.1016/j.ejmech.2011.02.057 NCI-H460 3
21429632 10.1016/j.ejmech.2011.02.057 NCI-H322M 3
21429632 10.1016/j.ejmech.2011.02.057 HOP-92 3
21429632 10.1016/j.ejmech.2011.02.057 HOP-62 3
21429632 10.1016/j.ejmech.2011.02.057 A549 3
21429632 10.1016/j.ejmech.2011.02.057 RPMI-8226 3
21429632 10.1016/j.ejmech.2011.02.057 K562 3
21429632 10.1016/j.ejmech.2011.02.057 HL-60(TB) 3

Data from ChEMBL 36 via Core Engine