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Compound Detail

CHEMBL2206907

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Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206907
Phase Preclinical
Structure Type MOL
InChI Key FLBPZSHGOYHCPK-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

491.0
MW (Da)
2.88
ALogP
10
HBA
3
HBD
157.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN8O3S
MW 490.98
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 8.85
Ki 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.85 8.85 1.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.7 8.7 2.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.58 7.58 26.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 321.0 ng.hr.mL-1 Rattus norvegicus
CL 29.33 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 14.0 mL.min-1.g-1 Rattus norvegicus
F 27.0 % Rattus norvegicus
MRT 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 Inhibition of PI3K in human U87MG cells assessed as inhibition of Akt phosphoryl... 22832322
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 2.0 nM 8.7 Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculo... 22832322
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 2.0 nM 8.7 Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas... -
Serine/threonine-protein kinase mTOR IC50 = 26.0 nM 7.58 In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of... -

Literature References

PubMed DOI Target Context # Activities
22832322 10.1016/j.bmcl.2012.06.078 Rattus norvegicus 5
22832322 10.1016/j.bmcl.2012.06.078 No relevant target 3
22832322 10.1016/j.bmcl.2012.06.078 Liver microsomes 2
22832322 10.1016/j.bmcl.2012.06.078 Unchecked 1
22832322 10.1016/j.bmcl.2012.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine