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Compound Detail

CHEMBL4291436

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

Basic Information

ChEMBL ID CHEMBL4291436
Phase Preclinical
Structure Type MOL
InChI Key KEBPTIFOURCVEJ-CQSZACIVSA-N
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
2.12
ALogP
9
HBA
1
HBD
102.2
PSA (Ų)
0.64
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 C21H26N6O3S
MW 442.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 8.7 8.4 2.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.28 6.1667 52.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.52 6.52 300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.34 5.34 4600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.022 - Homo sapiens
Fu 0.044 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 2.0 nM 8.7 Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as s... 30346772
Serine/threonine-protein kinase ATR IC50 = 8.0 nM 8.1 Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-ba... 30346772
Serine/threonine-protein kinase mTOR IC50 = 52.0 nM 7.28 Inhibition of mTOR (unknown origin) 30346772
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 300.0 nM 6.52 Inhibition of PI3Kalpha in human BT-474 cells assessed as decrease in AKT phosph... 30346772
Serine/threonine-protein kinase mTOR IC50 = 1500.0 nM 5.82 Inhibition of mTOR in human MDA-MB-468 cells assessed as decrease in 70S6K S235/... 30346772
Serine/threonine-protein kinase mTOR IC50 = 4000.0 nM 5.4 Inhibition of mTOR in human MDA-MB-468 cells assessed as decrease in AKT phospho... 30346772
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 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