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Compound Detail

CHEMBL190057

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O=C(O)CCCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCCC(=O)O)s2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190057
Phase Preclinical
Structure Type MOL
InChI Key FQTQYVDHMBTSKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
7.05
ALogP
6
HBA
2
HBD
100.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N2O4S2
MW 516.64
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase beta-2
CHEMBL3111
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase beta-2 IC50 = 820.0 nM 6.09 In vitro inhibition of SR protein kinase 1 by compound dissolved in 100% DMSO us... 15925511

Literature References

PubMed DOI Target Context # Activities
15925511 10.1016/j.bmcl.2005.04.064 Unchecked 2
15925511 10.1016/j.bmcl.2005.04.064 Tyrosine-protein kinase Lck 1
15925511 10.1016/j.bmcl.2005.04.064 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
15925511 10.1016/j.bmcl.2005.04.064 Glycogen synthase kinase-3 beta 1
15925511 10.1016/j.bmcl.2005.04.064 Epidermal growth factor receptor 1
15925511 10.1016/j.bmcl.2005.04.064 Casein kinase I isoform alpha 1
15925511 10.1016/j.bmcl.2005.04.064 Tyrosine-protein kinase transforming protein Abl 1
15925511 10.1016/j.bmcl.2005.04.064 RAC-alpha serine/threonine-protein kinase 1
15925511 10.1016/j.bmcl.2005.04.064 No relevant target 1
15925511 10.1016/j.bmcl.2005.04.064 Ribosomal protein S6 kinase (P70S6K) 1
15925511 10.1016/j.bmcl.2005.04.064 Proto-oncogene tyrosine-protein kinase Src 1
15925511 10.1016/j.bmcl.2005.04.064 Ribosomal protein S6 kinase beta-2 1
15925511 10.1016/j.bmcl.2005.04.064 Hepatocyte growth factor receptor 1
15925511 10.1016/j.bmcl.2005.04.064 RAF proto-oncogene serine/threonine-protein kinase 1
15925511 10.1016/j.bmcl.2005.04.064 Rho-associated protein kinase 2 1
15925511 10.1016/j.bmcl.2005.04.064 Platelet-derived growth factor receptor beta 1
15925511 10.1016/j.bmcl.2005.04.064 Mitogen-activated protein kinase 3 1
15925511 10.1016/j.bmcl.2005.04.064 Mast/stem cell growth factor receptor Kit 1
15925511 10.1016/j.bmcl.2005.04.064 Mitogen-activated protein kinase 8 1
15925511 10.1016/j.bmcl.2005.04.064 Insulin receptor 1

Data from ChEMBL 36 via Core Engine