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Compound Detail

CHEMBL4571241

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CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571241
Phase Preclinical
Structure Type MOL
InChI Key IKENQUDOTQBCJH-UHFFFAOYSA-N
19
Targets
21
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
5.55
ALogP
8
HBA
1
HBD
104.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27FN4O5
MW 542.57
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.23

Activity Summary

Kd 15 meas. best 8.85
IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Mer
CHEMBL5331
 Kd 8.85 8.85 1.4 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Kd 8.57 8.57 2.7 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 8.4 8.4 4.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 8.4 8.4 4.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.31 8.31 4.9 1
Serine/threonine-protein kinase 10
CHEMBL3981
 Kd 8.0 8.0 10.0 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Kd 7.96 7.96 11.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.65 7.65 22.2 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 7.42 7.42 38.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 7.3 7.3 50.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 Kd 7.27 7.27 54.0 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 Kd 7.24 7.24 58.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 Kd 7.1 7.1 79.0 1
Aurora kinase B
CHEMBL2185
 IC50 6.94 6.94 114.4 1
Aurora kinase A
CHEMBL4722
 IC50 6.72 6.72 192.4 1
Tyrosine-protein kinase Blk
CHEMBL2250
 Kd 6.7 6.7 200.0 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Kd 6.62 6.62 240.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 6.46 6.46 349.6 1
Cyclin-dependent kinase 11B
CHEMBL5808
 Kd 6.33 6.33 470.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 5.78 5.78 1673.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 42325.0 ng.hr.mL-1 Rattus norvegicus
AUC 31505.0 ng.hr.mL-1 Rattus norvegicus
CL 1.667 mL.min-1.kg-1 Rattus norvegicus
Cmax 3625.34 nM Rattus norvegicus
Cmax 2152.72 nM Rattus norvegicus
F 14.9 % Rattus norvegicus
T1/2 25.2 hr Rattus norvegicus
T1/2 10.2 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Mer Kd = 1.4 nM 8.85 Binding affinity to human MER 27379978
Tyrosine-protein kinase receptor UFO Kd = 2.7 nM 8.57 Binding affinity to human AXL by active site dependent completion binding assay 27379978
Tyrosine-protein kinase receptor UFO Kd = 2.7 nM 8.57 Binding affinity to human AXL 27379978
Tyrosine-protein kinase receptor UFO IC50 = 4.0 nM 8.4 Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-... 27379978
Receptor-type tyrosine-protein kinase FLT3 Kd = 4.0 nM 8.4 Binding affinity to human FLT3 27379978
ALK tyrosine kinase receptor IC50 = 4.92 nM 8.31 Inhibition of ALK (unknown origin) 36695404
Serine/threonine-protein kinase 10 Kd = 10.0 nM 8.0 Binding affinity to human LOK 27379978
Homeodomain-interacting protein kinase 4 Kd = 11.0 nM 7.96 Binding affinity to human HIPk4 27379978
Epithelial discoidin domain-containing receptor 1 IC50 = 22.2 nM 7.65 Inhibition of DDR1 (unknown origin) 27379978
Dual specificity mitogen-activated protein kinase kinase 5 Kd = 38.0 nM 7.42 Binding affinity to human MEK5 27379978
High affinity nerve growth factor receptor Kd = 50.0 nM 7.3 Binding affinity to human TRKA 27379978
BDNF/NT-3 growth factors receptor Kd = 54.0 nM 7.27 Binding affinity to human TRKB 27379978
Tyrosine-protein kinase receptor TYRO3 Kd = 58.0 nM 7.24 Binding affinity to human Tyro3 27379978
Hepatocyte growth factor receptor Kd = 79.0 nM 7.1 Binding affinity to human MET 27379978
Aurora kinase B IC50 = 114.4 nM 6.94 Inhibition of aurora B (unknown origin) 27379978
Aurora kinase A IC50 = 192.4 nM 6.72 Inhibition of aurora A (unknown origin) 27379978
Tyrosine-protein kinase Blk Kd = 200.0 nM 6.7 Binding affinity to human BLK 27379978
STE20-like serine/threonine-protein kinase Kd = 240.0 nM 6.62 Binding affinity to human SLK 27379978
Discoidin domain-containing receptor 2 IC50 = 349.6 nM 6.46 Inhibition of DDR2 (unknown origin) 27379978
Cyclin-dependent kinase 11B Kd = 470.0 nM 6.33 Binding affinity to human CDK11 27379978

Literature References

PubMed DOI Target Context # Activities
36695404 10.1021/acs.jmedchem.2c01682 MDA-MB-231 28
27379978 10.1021/acs.jmedchem.6b00608 MDA-MB-231 18
27379978 10.1021/acs.jmedchem.6b00608 ADMET 9
27379978 10.1021/acs.jmedchem.6b00608 4T1 6
27379978 10.1021/acs.jmedchem.6b00608 Tyrosine-protein kinase receptor UFO 6
27379978 10.1021/acs.jmedchem.6b00608 Receptor-type tyrosine-protein kinase FLT3 2
27379978 10.1021/acs.jmedchem.6b00608 Mast/stem cell growth factor receptor Kit 1
36695404 10.1021/acs.jmedchem.2c01682 Serine/threonine-protein kinase AKT 1
27379978 10.1021/acs.jmedchem.6b00608 Cyclin-dependent kinase 11B 1
27379978 10.1021/acs.jmedchem.6b00608 Cyclin-dependent kinase 8 1
27379978 10.1021/acs.jmedchem.6b00608 Epithelial discoidin domain-containing receptor 1 1
27379978 10.1021/acs.jmedchem.6b00608 Discoidin domain-containing receptor 2 1
27379978 10.1021/acs.jmedchem.6b00608 Homeodomain-interacting protein kinase 4 1
27379978 10.1021/acs.jmedchem.6b00608 Tyrosine-protein kinase receptor TYRO3 1
27379978 10.1021/acs.jmedchem.6b00608 Serine/threonine-protein kinase 10 1
27379978 10.1021/acs.jmedchem.6b00608 Dual specificity mitogen-activated protein kinase kinase 5 1
27379978 10.1021/acs.jmedchem.6b00608 Tyrosine-protein kinase Mer 1
27379978 10.1021/acs.jmedchem.6b00608 Hepatocyte growth factor receptor 1
27379978 10.1021/acs.jmedchem.6b00608 STE20-like serine/threonine-protein kinase 1
27379978 10.1021/acs.jmedchem.6b00608 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine