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Compound Detail

CHEMBL2030436

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CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030436
Phase Preclinical
Structure Type MOL
InChI Key CGCKKFFDYBVAMW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
4
PK Parameters
13
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 -1.77

Activity Summary

IC50 7 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.54 6.54 288.0 2
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 5.77 5.77 1700.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5700.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.58 4.58 26300.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
F 3.0 % Rattus norvegicus
Fu 0.193 - Rattus norvegicus
Vd 0.4 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 288.0 nM 6.54 Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells usin... 22607682
Serine/threonine-protein kinase mTOR IC50 = 288.4 nM 6.54 Inhibition of recombinant truncated FLAG-tagged mTOR (1362 to 2549 aa) (unknown ... 25643210
Serine/threonine-protein kinase ATR IC50 = 1700.0 nM 5.77 Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... 23394205
Cytochrome P450 2C9 IC50 = 5000.0 nM 5.3 Inhibition of CYP2C9 22607682
Unchecked IC50 = 5700.0 nM 5.24 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 = 26300.0 nM 4.58 Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using ... 22607682
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 26302.68 nM 4.58 Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as ... 25643210

Literature References

PubMed DOI Target Context # Activities
22607682 10.1016/j.bmcl.2012.04.036 Rattus norvegicus 4
22607682 10.1016/j.bmcl.2012.04.036 No relevant target 2
22607682 10.1016/j.bmcl.2012.04.036 MDCK 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 Cytochrome P450 2C9 1
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
25643210 10.1021/jm501778s Serine/threonine-protein kinase mTOR 1
25643210 10.1021/jm501778s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine