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Compound Detail

CHEMBL5197792

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COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197792
Phase Preclinical
Structure Type MOL
InChI Key QBRQTJMZEYORSP-UHFFFAOYSA-N
13
Targets
17
Activities
2
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

632.7
MW (Da)
5.82
ALogP
10
HBA
2
HBD
112.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H41FN6O5
MW 632.74
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.45

Activity Summary

Kd 12 meas. best 9.59
IC50 5 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Kd 9.59 9.59 0.3 1
Tyrosine-protein kinase receptor Tie-1
CHEMBL5274
 Kd 9.13 9.13 0.7 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 8.8 8.8 1.6 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 8.64 8.64 2.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 8.6 8.6 2.5 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 8.59 8.59 2.6 1
BaF3
CHEMBL614524
 IC50 8.33 8.33 4.7 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 Kd 7.85 7.85 14.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 Kd 7.72 7.72 19.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.57 7.57 26.7 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 7.54 7.54 29.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.82 6.82 150.7 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.81 6.81 155.8 1
Tyrosine-protein kinase Mer
CHEMBL5331
 Kd 6.25 6.25 560.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Kd 6.22 6.22 600.0 1
Serine/threonine-protein kinase 10
CHEMBL3981
 Kd 6.06 6.06 880.0 1
Angiopoietin-1 receptor
CHEMBL4128
 Kd 6.02 6.02 950.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11684.24 ng.hr.mL-1 Rattus norvegicus
AUC 8410.21 ng.hr.mL-1 Rattus norvegicus
AUC 11705.78 ng.hr.mL-1 Rattus norvegicus
AUC 8628.83 ng.hr.mL-1 Rattus norvegicus
Cmax 19407.66 nM Rattus norvegicus
Cmax 1403.1 nM Rattus norvegicus
F 14.4 % Rattus norvegicus
MRT 1.82 hr Rattus norvegicus
MRT 6.55 hr Rattus norvegicus
T1/2 3.31 hr Rattus norvegicus
T1/2 4.22 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase receptor UFO Kd = 0.26 nM 9.59 Binding affinity to AXL (unknown origin) assessed as dissociation constant by co... 36358010
Tyrosine-protein kinase receptor Tie-1 Kd = 0.74 nM 9.13 Binding affinity to TIE1 (unknown origin) assessed as dissociation constant by c... 36358010
Tyrosine-protein kinase receptor UFO IC50 = 1.6 nM 8.8 Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 36358010
Platelet-derived growth factor receptor beta Kd = 2.3 nM 8.64 Binding affinity to PDGFRB (unknown origin) assessed as dissociation constant by... 36358010
Receptor-type tyrosine-protein kinase FLT3 Kd = 2.5 nM 8.6 Binding affinity to FLT3 (unknown origin) assessed as dissociation constant by c... 36358010
Mast/stem cell growth factor receptor Kit Kd = 2.6 nM 8.59 Binding affinity to KIT (unknown origin) assessed as dissociation constant by co... 36358010
BaF3 IC50 = 4.7 nM 8.33 Antiproliferative activity against mouse BaF3 cells transfected with TEL-AXL ass... 36358010
Vascular endothelial growth factor receptor 1 Kd = 14.0 nM 7.85 Binding affinity to FLT1 (unknown origin) assessed as dissociation constant by c... 36358010
Vascular endothelial growth factor receptor 3 Kd = 19.0 nM 7.72 Binding affinity to FLT4 (unknown origin) assessed as dissociation constant by c... 36358010
Macrophage colony-stimulating factor 1 receptor IC50 = 26.7 nM 7.57 Inhibition of CSF1R (unknown origin) 36358010
Macrophage colony-stimulating factor 1 receptor Kd = 29.0 nM 7.54 Binding affinity to CSF1R (unknown origin) assessed as dissociation constant by ... 36358010
Mast/stem cell growth factor receptor Kit IC50 = 150.7 nM 6.82 Inhibition of KIT (unknown origin) 36358010
Receptor-type tyrosine-protein kinase FLT3 IC50 = 155.8 nM 6.81 Inhibition of FLT3 (unknown origin) 36358010
Tyrosine-protein kinase Mer Kd = 560.0 nM 6.25 Binding affinity to MERTK (unknown origin) assessed as dissociation constant by ... 36358010
Proto-oncogene tyrosine-protein kinase receptor Ret Kd = 600.0 nM 6.22 Binding affinity to RET (unknown origin) assessed as dissociation constant by co... 36358010
Serine/threonine-protein kinase 10 Kd = 880.0 nM 6.06 Binding affinity to LOK (unknown origin) assessed as dissociation constant by co... 36358010
Angiopoietin-1 receptor Kd = 950.0 nM 6.02 Binding affinity to TIE2 (unknown origin) assessed as dissociation constant by c... 36358010

Literature References

PubMed DOI Target Context # Activities
36358010 10.1021/acs.jmedchem.2c01346 Unchecked 28
36358010 10.1021/acs.jmedchem.2c01346 ADMET 16
36358010 10.1021/acs.jmedchem.2c01346 4T1 6
36358010 10.1021/acs.jmedchem.2c01346 Tyrosine-protein kinase receptor UFO 4
36358010 10.1021/acs.jmedchem.2c01346 Macrophage colony-stimulating factor 1 receptor 2
36358010 10.1021/acs.jmedchem.2c01346 Receptor-type tyrosine-protein kinase FLT3 2
36358010 10.1021/acs.jmedchem.2c01346 Mast/stem cell growth factor receptor Kit 2
36358010 10.1021/acs.jmedchem.2c01346 Platelet-derived growth factor receptor beta 2
36358010 10.1021/acs.jmedchem.2c01346 Tyrosine-protein kinase Mer 1
36358010 10.1021/acs.jmedchem.2c01346 BaF3 1
36358010 10.1021/acs.jmedchem.2c01346 Angiopoietin-1 receptor 1
36358010 10.1021/acs.jmedchem.2c01346 Tyrosine-protein kinase receptor Tie-1 1
36358010 10.1021/acs.jmedchem.2c01346 Proto-oncogene tyrosine-protein kinase receptor Ret 1
36358010 10.1021/acs.jmedchem.2c01346 Macrophage-stimulating protein receptor 1
36358010 10.1021/acs.jmedchem.2c01346 Hepatocyte growth factor receptor 1
36358010 10.1021/acs.jmedchem.2c01346 Epithelial discoidin domain-containing receptor 1 1
36358010 10.1021/acs.jmedchem.2c01346 Mitogen-activated protein kinase kinase kinase kinase 5 1
36358010 10.1021/acs.jmedchem.2c01346 Serine/threonine-protein kinase 10 1
36358010 10.1021/acs.jmedchem.2c01346 Vascular endothelial growth factor receptor 3 1
36358010 10.1021/acs.jmedchem.2c01346 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine