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Compound Detail

CHEMBL5566270

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COCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566270
Phase Preclinical
Structure Type MOL
InChI Key FCDUXQUQGSKWMD-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
3.15
ALogP
9
HBA
3
HBD
123.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FN5O5S
MW 503.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.59

Activity Summary

EC50 6 meas. best 7.51
Kd 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 Kd 8.3 8.3 5.0 1
Cyclin-G-associated kinase
CHEMBL4355
 EC50 7.51 7.51 31.0 1
Ephrin type-A receptor 4
CHEMBL3988
 EC50 7.22 7.22 60.0 1
Ephrin type-A receptor 2
CHEMBL2068
 Kd 6.9 6.9 126.1 1
Ephrin type-A receptor 2
CHEMBL2068
 EC50 5.85 5.85 1400.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 EC50 5.01 5.01 9800.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 EC50 4.64 4.64 23000.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 EC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase Kd = 5.0 nM 8.3 Binding affinity to recombinant his tagged GAK (unknown origin) assessed as diss... 39028937
Cyclin-G-associated kinase EC50 = 31.0 nM 7.51 Inhibition of full length GAK (unknown origin) expressed in HEK293T cells using ... 39028937
Ephrin type-A receptor 4 EC50 = 60.0 nM 7.22 Inhibition of full length EPHA4 (unknown origin) expressed in HEK293T cells usin... 39028937
Ephrin type-A receptor 2 Kd = 126.1 nM 6.9 Binding affinity to recombinant his tagged EPHA2 (D596 to G900 residues) (unknow... 39028937
Ephrin type-A receptor 2 EC50 = 1400.0 nM 5.85 Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells usin... 39028937
Fibroblast growth factor receptor 1 EC50 = 9800.0 nM 5.01 Inhibition of full length FGFR1 (unknown origin) expressed in HEK293T cells usin... 39028937
Vascular endothelial growth factor receptor 1 EC50 = 23000.0 nM 4.64 Inhibition of full length FLT1 (unknown origin) expressed in HEK293T cells using... 39028937
Tyrosine-protein kinase ABL1 EC50 = 32000.0 nM 4.5 Inhibition of full length ABL1 (unknown origin) expressed in HEK293T cells using... 39028937

Literature References

PubMed DOI Target Context # Activities
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-A receptor 2 3
39028937 10.1021/acs.jmedchem.4c00411 Cyclin-G-associated kinase 3
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-A receptor 4 2
39028937 10.1021/acs.jmedchem.4c00411 Fibroblast growth factor receptor 1 2
39028937 10.1021/acs.jmedchem.4c00411 Vascular endothelial growth factor receptor 1 2
39028937 10.1021/acs.jmedchem.4c00411 dengue virus type 2 2
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-A receptor 5 1
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-A receptor 7 1
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-B receptor 1 1
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-B receptor 3 1
39028937 10.1021/acs.jmedchem.4c00411 Fibroblast growth factor receptor 2 1
39028937 10.1021/acs.jmedchem.4c00411 Tyrosine-protein kinase ABL1 1
39028937 10.1021/acs.jmedchem.4c00411 ADMET 1
39028937 10.1021/acs.jmedchem.4c00411 Huh-7 1

Data from ChEMBL 36 via Core Engine