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Compound Detail

CHEMBL4461911

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COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461911
Phase Preclinical
Structure Type MOL
InChI Key RYJMAXSFHOPKJH-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
4.52
ALogP
11
HBA
2
HBD
129.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N6O6
MW 558.60
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 7.16
Ki 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.16 6.8467 69.0 3
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Ki 6.89 6.89 129.0 1
Death-associated protein kinase 1
CHEMBL2558
 Ki 6.24 6.24 581.0 1
Death-associated protein kinase 1
CHEMBL2558
 IC50 6.04 5.695 920.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 69.0 nM 7.16 Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins ... 30445265
Macrophage colony-stimulating factor 1 receptor Ki = 129.0 nM 6.89 Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins ... 30445265
Macrophage colony-stimulating factor 1 receptor IC50 = 150.0 nM 6.82 Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins ... 30445265
Macrophage colony-stimulating factor 1 receptor IC50 = 273.0 nM 6.56 Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins ... 30445265
Death-associated protein kinase 1 Ki = 581.0 nM 6.24 Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate a... 30445265
Death-associated protein kinase 1 IC50 = 920.0 nM 6.04 Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate a... 30445265
Death-associated protein kinase 1 IC50 = 1250.0 nM 5.9 Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate a... 30445265
Death-associated protein kinase 1 IC50 = 2894.0 nM 5.54 Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate a... 30445265
Death-associated protein kinase 1 IC50 = 5000.0 nM 5.3 Inhibition of DAPK1 in HEK293 tau-BiFC cells assessed as reduction in forskolin-... 30445265
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17100.0 nM 4.77 Inhibition of red tracer binding to human ERG expressed in membranes preincubate... 30445265

Literature References

PubMed DOI Target Context # Activities
30445265 10.1016/j.ejmech.2018.10.057 Death-associated protein kinase 1 9
30445265 10.1016/j.ejmech.2018.10.057 Macrophage colony-stimulating factor 1 receptor 5
30445265 10.1016/j.ejmech.2018.10.057 BV-2 2
30445265 10.1016/j.ejmech.2018.10.057 Platelet-derived growth factor receptor alpha 1
30445265 10.1016/j.ejmech.2018.10.057 Platelet-derived growth factor receptor beta 1
30445265 10.1016/j.ejmech.2018.10.057 Proto-oncogene tyrosine-protein kinase Src 1
30445265 10.1016/j.ejmech.2018.10.057 Tyrosine-protein kinase Lyn 1
30445265 10.1016/j.ejmech.2018.10.057 Tyrosine-protein kinase Lck 1
30445265 10.1016/j.ejmech.2018.10.057 Death-associated protein kinase 2 1
30445265 10.1016/j.ejmech.2018.10.057 Death-associated protein kinase 3 1
30445265 10.1016/j.ejmech.2018.10.057 Serine/threonine-protein kinase 17A 1
30445265 10.1016/j.ejmech.2018.10.057 Serine/threonine-protein kinase pim-1 1
30445265 10.1016/j.ejmech.2018.10.057 Leucine-rich repeat serine/threonine-protein kinase 2 1
30445265 10.1016/j.ejmech.2018.10.057 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
30445265 10.1016/j.ejmech.2018.10.057 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30445265 10.1016/j.ejmech.2018.10.057 No relevant target 1

Data from ChEMBL 36 via Core Engine