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Compound Detail

CHEMBL2030442

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CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030442
Phase Preclinical
Structure Type MOL
InChI Key YXULRTVZRGHXHN-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.01
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O3S
MW 372.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.60

Activity Summary

IC50 9 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 7.52 6.74 30.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.48 5.85 330.0 3
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 5.57 5.57 2700.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.42 5.13 3800.0 2
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6300.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.301 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 30.0 nM 7.52 Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... 23394205
Serine/threonine-protein kinase mTOR IC50 = 330.0 nM 6.48 Inhibition of recombinant mTOR (unknown origin) 23394205
Serine/threonine-protein kinase ATR IC50 = 1100.0 nM 5.96 Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cell... 23394205
Serine/threonine-protein kinase mTOR IC50 = 1460.0 nM 5.84 Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells usin... 22607682
DNA-dependent protein kinase catalytic subunit IC50 = 2700.0 nM 5.57 Inhibition of DNA-PK (unknown origin) 23394205
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3800.0 nM 5.42 Inhibition of PI3Kalpha (unknown origin) 23394205
Serine/threonine-protein kinase mTOR IC50 = 5900.0 nM 5.23 Inhibition of mTOR-mediated AKT phosphorylation at serine 473 in human MDA-MB-46... 23394205
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of Akt Ser473 phosphorylation in human MDA-MB-468 cells after 2 hrs 22607682
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 14300.0 nM 4.84 Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using ... 22607682

Literature References

PubMed DOI Target Context # Activities
22607682 10.1016/j.bmcl.2012.04.036 No relevant target 2
23394205 10.1021/jm301859s Serine/threonine-protein kinase mTOR 2
23394205 10.1021/jm301859s Serine/threonine-protein kinase ATR 2
- 10.6019/CHEMBL3301361 No relevant target 2
22607682 10.1016/j.bmcl.2012.04.036 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22607682 10.1016/j.bmcl.2012.04.036 Plasma 1
22607682 10.1016/j.bmcl.2012.04.036 Unchecked 1
22607682 10.1016/j.bmcl.2012.04.036 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22607682 10.1016/j.bmcl.2012.04.036 Serine/threonine-protein kinase mTOR 1
23394205 10.1021/jm301859s No relevant target 1
23394205 10.1021/jm301859s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
23394205 10.1021/jm301859s DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine