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Compound Detail

CHEMBL2325704

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CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325704
Phase Preclinical
Structure Type MOL
InChI Key UUEAFRKZMCDHFV-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.50
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.73
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 C20H22N4O3S
MW 398.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 8.1 7.295 8.0 4
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.75 6.125 180.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.03 6.03 940.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1235.32 ng.hr.mL-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 11.22 mL.min-1.g-1 Homo sapiens
F 70.0 % Rattus norvegicus
Fu 0.23 - Rattus norvegicus
Vd 2.1 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 ATR IC50 = 8.0 nM 8.1 Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... 23394205
Serine/threonine-protein kinase ATR IC50 = 8.0 nM 8.1 Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as s... 30346772
Serine/threonine-protein kinase mTOR IC50 = 180.0 nM 6.75 Inhibition of recombinant mTOR (unknown origin) 23394205
Serine/threonine-protein kinase ATR IC50 = 290.0 nM 6.54 Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-ba... 30346772
Serine/threonine-protein kinase ATR IC50 = 360.0 nM 6.44 Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cell... 23394205
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 940.0 nM 6.03 Inhibition of PI3Kalpha (unknown origin) 23394205
Serine/threonine-protein kinase mTOR IC50 = 3200.0 nM 5.5 Inhibition of mTOR-mediated AKT phosphorylation at serine 473 in human MDA-MB-46... 23394205

Literature References

PubMed DOI Target Context # Activities
23394205 10.1021/jm301859s Rattus norvegicus 4
- 10.6019/CHEMBL3301361 No relevant target 2
30346772 10.1021/acs.jmedchem.8b01187 Serine/threonine-protein kinase ATR 2
23394205 10.1021/jm301859s Serine/threonine-protein kinase ATR 2
23394205 10.1021/jm301859s Serine/threonine-protein kinase mTOR 2
23394205 10.1021/jm301859s No relevant target 2
23394205 10.1021/jm301859s Voltage-gated inwardly rectifying potassium channel KCNH2 1
23394205 10.1021/jm301859s Caco-2 1
23394205 10.1021/jm301859s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
23394205 10.1021/jm301859s Plasma 1
- 10.6019/CHEMBL3301361 ADMET 1
23394205 10.1021/jm301859s Hepatocyte 1
30346772 10.1021/acs.jmedchem.8b01187 No relevant target 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 3A4 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 1A2 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 2C19 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 2C9 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine