Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL445162

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445162
Phase Preclinical
Structure Type MOL
InChI Key QTFCKBFCXDAZIU-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
3.75
ALogP
8
HBA
2
HBD
102.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN4O4S
MW 418.86
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

IC50 12 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.6 7.03 25.0 5
Ephrin type-B receptor 2
CHEMBL3290
 IC50 7.3 7.3 50.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.58 5.58 2600.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 4.97 4.97 10700.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 4.75 4.75 17600.0 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 4.71 4.71 19700.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 4.69 4.69 20500.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1675.44 ng.hr.mL-1 Rattus norvegicus
CL 6.1 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
Fu 0.0074 - Rattus norvegicus
T1/2 5.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 25.0 nM 7.6 Inhibition of EphB4 by acoustic dispensing assay 20850301
Ephrin type-B receptor 2 IC50 = 50.0 nM 7.3 Inhibition of EphB2 18434142
Ephrin type-B receptor 4 IC50 = 90.0 nM 7.05 Inhibition of EphB4 18434142
Ephrin type-B receptor 4 IC50 = 90.0 nM 7.05 Inhibition of EphB4 18851911
Ephrin type-B receptor 4 IC50 = 187.0 nM 6.73 Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells 20850301
Ephrin type-B receptor 4 IC50 = 190.0 nM 6.72 Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphor... 18851911
Cytochrome P450 3A4 IC50 = 2600.0 nM 5.58 Inhibition of CYP3A4 in human liver microsomes by fluorometric assay 20850301
Tyrosine-protein kinase CSK IC50 = 10700.0 nM 4.97 Inhibition of CSK 18434142
Cyclin-dependent kinase 2 IC50 = 17600.0 nM 4.75 Inhibition of CDK2 18434142
Focal adhesion kinase 1 IC50 = 19700.0 nM 4.71 Inhibition of FAK 18434142
Tyrosine-protein kinase JAK3 IC50 = 20500.0 nM 4.69 Inhibition of JAK3 18434142
Unchecked IC50 = 27100.0 nM 4.57 Inhibition of p38 18434142

Literature References

PubMed DOI Target Context # Activities
18434142 10.1016/j.bmcl.2008.04.015 Rattus norvegicus 5
18851911 10.1016/j.bmcl.2008.09.087 Ephrin type-B receptor 4 4
18434142 10.1016/j.bmcl.2008.04.015 Unchecked 4
- 10.6019/CHEMBL3301361 No relevant target 2
20850301 10.1016/j.bmcl.2010.08.100 Cytochrome P450 3A4 2
20850301 10.1016/j.bmcl.2010.08.100 Ephrin type-B receptor 4 2
18434142 10.1016/j.bmcl.2008.04.015 No relevant target 2
18434142 10.1016/j.bmcl.2008.04.015 Epidermal growth factor receptor 1
18434142 10.1016/j.bmcl.2008.04.015 Plasma 1
18434142 10.1016/j.bmcl.2008.04.015 Serine/threonine-protein kinase Chk1 1
18434142 10.1016/j.bmcl.2008.04.015 Serine/threonine-protein kinase PLK1 1
18434142 10.1016/j.bmcl.2008.04.015 Vascular endothelial growth factor receptor 2 1
18434142 10.1016/j.bmcl.2008.04.015 Ephrin type-B receptor 4 1
18434142 10.1016/j.bmcl.2008.04.015 Tyrosine-protein kinase ZAP-70 1
18434142 10.1016/j.bmcl.2008.04.015 Insulin-like growth factor 1 receptor 1
18434142 10.1016/j.bmcl.2008.04.015 Tyrosine-protein kinase JAK3 1
18434142 10.1016/j.bmcl.2008.04.015 Focal adhesion kinase 1 1
18434142 10.1016/j.bmcl.2008.04.015 Cyclin-dependent kinase 2 1
18434142 10.1016/j.bmcl.2008.04.015 Tyrosine-protein kinase CSK 1
18434142 10.1016/j.bmcl.2008.04.015 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine