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Compound Detail

CHEMBL541643

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Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541643
Phase Preclinical
Structure Type MOL
InChI Key QZNGTGMIDAWLPG-UHFFFAOYSA-N
Parent Compound CHEMBL510164
Active Moiety CHEMBL510164
10
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.90
ALogP
6
HBA
1
HBD
58.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN3O2S
MW 349.84
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.81

Activity Summary

IC50 18 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.7 8.65 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2498
 IC50 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.8 7.8 16.0 3
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 6.66 6.66 220.0 3
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1
A-375
CHEMBL613859
 IC50 6.24 6.24 580.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.18 6.18 660.0 3
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.47 5.47 3400.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 4.55 4.55 28000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.0 nM 8.7 Inhibition of p110-alpha PI kinase 18077363
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.5 nM 8.6 Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system b... 17601739
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.5 nM 8.6 Inhibition of p110alpha by SPA assay 17339109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 16.0 nM 7.8 Inhibition of GST-tagged human p110-beta expressed in SF9/Baculovirus system by ... 17601739
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 16.0 nM 7.8 Inhibition of p110beta 17339109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 16.0 nM 7.8 Inhibition of p110-beta PI kinase 18077363
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 220.0 nM 6.66 Inhibition of PIK3C2B kinase 18077363
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 220.0 nM 6.66 Inhibition of PI3Kc2beta 17339109
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 220.0 nM 6.66 Inhibition of glu-tagged PI3K C2-beta expressed in SF9/Baculovirus system by SPA 17601739
Unchecked IC50 = 370.0 nM 6.43 Inhibition of mouse CaM kinase 2 18077363
A-375 IC50 = 580.0 nM 6.24 Antiproliferative activity against human A375 cells 18077363
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 660.0 nM 6.18 Inhibition of His-tagged human p110gamma expressed in SF9/Baculovirus system by ... 17601739
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 660.0 nM 6.18 Inhibition of p110gamma 17339109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 660.0 nM 6.18 Inhibition of p110gamma PI kinase 18077363
cAMP-dependent protein kinase (PKA) IC50 = 3400.0 nM 5.47 Inhibition of PKA 17339109
Cyclin-dependent kinase 2/cyclin E IC50 = 28000.0 nM 4.55 Inhibition of Cyclin E/CDK2 17339109
Vascular endothelial growth factor receptor 2 IC50 = 91000.0 nM 4.04 Inhibition of KDR 17339109

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Unchecked 4
17339109 10.1016/j.bmcl.2007.02.032 Protein kinase C alpha type 1
18077363 10.1073/pnas.0708800104 Protein kinase C alpha type 1
18077363 10.1073/pnas.0708800104 Vascular endothelial growth factor receptor 2 1
18077363 10.1073/pnas.0708800104 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
18077363 10.1073/pnas.0708800104 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
18077363 10.1073/pnas.0708800104 A-375 1
18077363 10.1073/pnas.0708800104 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
18077363 10.1073/pnas.0708800104 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
17339109 10.1016/j.bmcl.2007.02.032 Cyclin-dependent kinase 2/cyclin E 1
17601739 10.1016/j.bmc.2007.05.070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
17339109 10.1016/j.bmcl.2007.02.032 cAMP-dependent protein kinase (PKA) 1
17339109 10.1016/j.bmcl.2007.02.032 Vascular endothelial growth factor receptor 2 1
17339109 10.1016/j.bmcl.2007.02.032 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
17339109 10.1016/j.bmcl.2007.02.032 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
17339109 10.1016/j.bmcl.2007.02.032 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
17339109 10.1016/j.bmcl.2007.02.032 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
17601739 10.1016/j.bmc.2007.05.070 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
17601739 10.1016/j.bmc.2007.05.070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
17601739 10.1016/j.bmc.2007.05.070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine