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Compound Detail

CHEMBL3648329

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CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3648329
Phase Preclinical
Structure Type MOL
InChI Key JESNSKPPMWEWAT-JKGBWWFKSA-N
3
Targets
8
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
2.75
ALogP
9
HBA
2
HBD
109.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N7O2S
MW 441.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 8.25 8.1675 5.6 4
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.82 5.78 150.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.043 - Homo sapiens
Fu 0.15 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 5.607 nM 8.25 Enzyme Assay: ATR for use in the in vitro enzyme assay was obtained from HeLa nu... -
Serine/threonine-protein kinase ATR IC50 = 6.0 nM 8.22 Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as s... 30346772
Serine/threonine-protein kinase ATR IC50 = 7.053 nM 8.15 Cellular Assay: ATM and ATR have distinct and overlapping responses to DNA damag... -
Serine/threonine-protein kinase ATR IC50 = 9.0 nM 8.05 Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-ba... 30346772
Serine/threonine-protein kinase mTOR IC50 = 150.0 nM 6.82 Inhibition of mTOR (unknown origin) 30346772
Serine/threonine-protein kinase mTOR IC50 = 3100.0 nM 5.51 Inhibition of mTOR in human MDA-MB-468 cells assessed as decrease in 70S6K S235/... 30346772
Serine/threonine-protein kinase mTOR IC50 = 9800.0 nM 5.01 Inhibition of mTOR in human MDA-MB-468 cells assessed as decrease in AKT phospho... 30346772
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15000.0 nM 4.82 Inhibition of human ERG by whole cell electrophysiology analysis 30346772

Literature References

PubMed DOI Target Context # Activities
30346772 10.1021/acs.jmedchem.8b01187 ADMET 4
30346772 10.1021/acs.jmedchem.8b01187 Serine/threonine-protein kinase mTOR 3
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 3A4 2
30346772 10.1021/acs.jmedchem.8b01187 Serine/threonine-protein kinase ATR 2
30346772 10.1021/acs.jmedchem.8b01187 No relevant target 2
30346772 10.1021/acs.jmedchem.8b01187 Hepatocyte 2
30346772 10.1021/acs.jmedchem.8b01187 LoVo 2
30346772 10.1021/acs.jmedchem.8b01187 Unchecked 1
30346772 10.1021/acs.jmedchem.8b01187 Mus musculus 1
30346772 10.1021/acs.jmedchem.8b01187 HT-29 1
30346772 10.1021/acs.jmedchem.8b01187 DNA-dependent protein kinase catalytic subunit 1
30346772 10.1021/acs.jmedchem.8b01187 Serine-protein kinase ATM 1
30346772 10.1021/acs.jmedchem.8b01187 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30346772 10.1021/acs.jmedchem.8b01187 Rattus norvegicus 1
30346772 10.1021/acs.jmedchem.8b01187 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 2D6 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 2C9 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 2C19 1
30346772 10.1021/acs.jmedchem.8b01187 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine