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

CHEMBL1235529

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
O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235529
Phase Preclinical
Structure Type MOL
InChI Key AWSQADBSXFTFKL-UHFFFAOYSA-N
6
Targets
11
Activities
3
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
2.08
ALogP
6
HBA
3
HBD
96.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H14BrN5O2S
MW 384.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 7.7
Kd 2 meas. best 6.95
EC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.7 7.7 20.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.4 7.4 40.0 2
Cyclin-G-associated kinase
CHEMBL4355
 Kd 6.95 6.95 112.4 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.85 6.85 140.0 2
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 2
Ephrin type-A receptor 2
CHEMBL2068
 Kd 6.51 6.51 307.0 1
Ephrin type-A receptor 2
CHEMBL2068
 EC50 5.55 5.55 2800.0 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-dependent kinase 1 IC50 = 20.0 nM 7.7 Inhibition of CDK1 21381769
Cyclin-dependent kinase 1 IC50 = 20.0 nM 7.7 Inhibition of CDK1 (unknown origin) 30639897
Vascular endothelial growth factor receptor 2 IC50 = 40.0 nM 7.4 Inhibition of VEGFR2 21381769
Vascular endothelial growth factor receptor 2 IC50 = 40.0 nM 7.4 Inhibition of VEGFR2 (unknown origin) 30639897
Cyclin-G-associated kinase Kd = 112.4 nM 6.95 Binding affinity to recombinant his tagged GAK (unknown origin) assessed as diss... 39028937
Cyclin-dependent kinase 2 IC50 = 140.0 nM 6.85 Inhibition of CDK2 21381769
Cyclin-dependent kinase 2 IC50 = 140.0 nM 6.85 Inhibition of CDK2 (unknown origin) 30639897
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells 21381769
MCF7 IC50 = 200.0 nM 6.7 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability 30639897
Ephrin type-A receptor 2 Kd = 307.0 nM 6.51 Binding affinity to recombinant his tagged EPHA2 (D596 to G900 residues) (unknow... 39028937
Ephrin type-A receptor 2 EC50 = 2800.0 nM 5.55 Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells usin... 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
21381769 10.1021/jm1012374 Vascular endothelial growth factor receptor 2 1
21381769 10.1021/jm1012374 MCF7 1
21381769 10.1021/jm1012374 Cyclin-dependent kinase 2 1
21381769 10.1021/jm1012374 Cyclin-dependent kinase 1 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 1 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 2 1
30639897 10.1016/j.ejmech.2019.01.003 Vascular endothelial growth factor receptor 2 1
30639897 10.1016/j.ejmech.2019.01.003 MCF7 1
39028937 10.1021/acs.jmedchem.4c00411 Ephrin type-A receptor 4 1
39028937 10.1021/acs.jmedchem.4c00411 ADMET 1

Data from ChEMBL 36 via Core Engine