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Compound Detail

CHEMBL4101411

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CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101411
Phase Preclinical
Structure Type MOL
InChI Key SKDBXDGKLQALIZ-UHFFFAOYSA-N
15
Targets
17
Activities
1
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

597.7
MW (Da)
4.71
ALogP
11
HBA
3
HBD
158.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N9O4
MW 597.68
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.74

Activity Summary

IC50 17 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.05 7.3767 9.0 3
Unchecked
CHEMBL612545
 IC50 8.05 8.05 9.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.5 7.5 32.0 1
Cyclin-dependent kinase 11B
CHEMBL5808
 IC50 7.44 7.44 36.0 1
CDK8/Cyclin C
CHEMBL3038474
 IC50 7.32 7.32 48.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 7.21 7.21 61.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 7.21 7.21 61.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.2 7.2 63.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.08 7.08 83.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.02 7.02 95.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.85 6.85 141.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.81 6.81 154.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.37 6.37 426.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.37 6.37 425.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.22 6.22 606.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 519.81 ng.hr.mL-1 Rattus norvegicus
AUC 978.32 ng.hr.mL-1 Rattus norvegicus
AUC 524.69 ng.hr.mL-1 Rattus norvegicus
AUC 990.72 ng.hr.mL-1 Rattus norvegicus
CL 0.0345 mL.min-1.kg-1 Rattus norvegicus
CL 0.1927 mL.min-1.kg-1 Rattus norvegicus
Cmax 1404.43 nM Rattus norvegicus
Cmax 139.71 nM Rattus norvegicus
F 18.8 % Rattus norvegicus
MRT 3.13 hr Rattus norvegicus
MRT 7.22 hr Rattus norvegicus
T1/2 3.34 hr Rattus norvegicus
T1/2 3.61 hr Rattus norvegicus
Tmax 0.017 hr Rattus norvegicus
Tmax 6.66 hr Rattus norvegicus
Vd 0.00909 L.kg-1 Rattus norvegicus
Vd 0.06082 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9.0 nM 8.05 Inhibition of FLT3-ITD mutant (unknown origin) 32659083
Unchecked IC50 = 9.0 nM 8.05 Inhibition of human MV4-11 cells-derived His-tagged FLT3 ITD mutant (564 to 993 ... 28956923
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 32.0 nM 7.5 Inhibition of RET (unknown origin) using poly (4:1 Glu, Tyr) as substrate after ... 28956923
Cyclin-dependent kinase 11B IC50 = 36.0 nM 7.44 Inhibition of human GST-tagged CDK11 by Z'Lyte assay 28956923
CDK8/Cyclin C IC50 = 48.0 nM 7.32 Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed i... 28956923
Discoidin domain-containing receptor 2 IC50 = 61.0 nM 7.21 Inhibition of GST-tagged human DDR2 (427 to 855 residues) expressed in Baculovir... 28956923
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 61.0 nM 7.21 Inhibition of full length recombinant human GST-tagged MKNK2 expressed in Baculo... 28956923
Epithelial discoidin domain-containing receptor 1 IC50 = 63.0 nM 7.2 Inhibition of GST-tagged human DDR1 (440 to 876 residues) expressed in Baculovir... 28956923
Mast/stem cell growth factor receptor Kit IC50 = 83.0 nM 7.08 Inhibition of cKIT (unknown origin) using poly (4:1 Glu, Tyr) as substrate after... 28956923
Receptor-type tyrosine-protein kinase FLT3 IC50 = 91.0 nM 7.04 Inhibition of human HL60 cells-derived His-tagged FLT3 (564 to 993 residues) exp... 28956923
Receptor-type tyrosine-protein kinase FLT3 IC50 = 91.0 nM 7.04 Inhibition of wild type FLT3 (unknown origin) 32659083
Tyrosine-protein kinase BTK IC50 = 95.0 nM 7.02 Inhibition of BTK (unknown origin) using poly (4:1 Glu, Tyr) as substrate after ... 28956923
Vascular endothelial growth factor receptor 3 IC50 = 141.0 nM 6.85 Inhibition of GST-tagged human FLT4 (800 to 1297 residues) expressed in Baculovi... 28956923
Macrophage colony-stimulating factor 1 receptor IC50 = 154.0 nM 6.81 Inhibition of recombinant human His-tagged CSF1R (538 to 910 residues) expressed... 28956923
Platelet-derived growth factor receptor alpha IC50 = 426.0 nM 6.37 Inhibition of PDGFRalpha (unknown origin) using poly (4:1 Glu, Tyr) as substrate... 28956923
Tyrosine-protein kinase Lck IC50 = 425.0 nM 6.37 Inhibition of full length recombinant human His-tagged LCK expressed in Baculovi... 28956923
Platelet-derived growth factor receptor beta IC50 = 606.0 nM 6.22 Inhibition of PDGFRbeta (unknown origin) using poly (4:1 Glu, Tyr) as substrate ... 28956923

Literature References

PubMed DOI Target Context # Activities
28956923 10.1021/acs.jmedchem.7b00840 BaF3 23
28956923 10.1021/acs.jmedchem.7b00840 Receptor-type tyrosine-protein kinase FLT3 20
28956923 10.1021/acs.jmedchem.7b00840 Rattus norvegicus 17
28956923 10.1021/acs.jmedchem.7b00840 MV4-11 13
28956923 10.1021/acs.jmedchem.7b00840 MOLM-13 4
28956923 10.1021/acs.jmedchem.7b00840 Mus musculus 4
28956923 10.1021/acs.jmedchem.7b00840 MOLM-14 4
28956923 10.1021/acs.jmedchem.7b00840 Vascular endothelial growth factor receptor 3 2
28956923 10.1021/acs.jmedchem.7b00840 Proto-oncogene tyrosine-protein kinase receptor Ret 2
28956923 10.1021/acs.jmedchem.7b00840 Platelet-derived growth factor receptor beta 2
28956923 10.1021/acs.jmedchem.7b00840 Platelet-derived growth factor receptor alpha 2
28956923 10.1021/acs.jmedchem.7b00840 MAP kinase-interacting serine/threonine-protein kinase 2 2
28956923 10.1021/acs.jmedchem.7b00840 Tyrosine-protein kinase Lck 2
28956923 10.1021/acs.jmedchem.7b00840 Mast/stem cell growth factor receptor Kit 2
28956923 10.1021/acs.jmedchem.7b00840 Discoidin domain-containing receptor 2 2
28956923 10.1021/acs.jmedchem.7b00840 Epithelial discoidin domain-containing receptor 1 2
28956923 10.1021/acs.jmedchem.7b00840 Macrophage colony-stimulating factor 1 receptor 2
32659083 10.1021/acs.jmedchem.0c00696 Receptor-type tyrosine-protein kinase FLT3 2
28956923 10.1021/acs.jmedchem.7b00840 Cyclin-dependent kinase 11B 2
28956923 10.1021/acs.jmedchem.7b00840 Unchecked 2

Data from ChEMBL 36 via Core Engine