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Compound Detail

CHEMBL5437417

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N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(Cl)c2)nc1N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437417
Phase Preclinical
Structure Type MOL
InChI Key ILIPBBZWUOMRBX-VULFUBBASA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
4.60
ALogP
7
HBA
1
HBD
86.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl2N6O
MW 453.33
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.04

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SR
CHEMBL614300
 IC50 7.0 7.0 100.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.99 6.535 103.0 2
Unchecked
CHEMBL612545
 IC50 6.99 5.875 103.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.89 6.89 130.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.77 6.77 170.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SR IC50 = 100.0 nM 7.0 Antiproliferative activity against human SR cells assessed as inhibition of cell... 38389871
Unchecked IC50 = 103.0 nM 6.99 Inhibition of PI3K in human SR cells by Western blot analysis 38389871
Serine/threonine-protein kinase mTOR IC50 = 103.0 nM 6.99 Inhibition of mTOR in human SR cells by Western blot analysis 38389871
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 130.0 nM 6.89 Inhibition of PI3Kbeta (unknown origin) 38389871
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 170.0 nM 6.77 Inhibition of PI3Kalpha (unknown origin) 38389871
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 760.0 nM 6.12 Inhibition of PI3Kdelta (unknown origin) 38389871
Serine/threonine-protein kinase mTOR IC50 = 830.0 nM 6.08 Inhibition of mTOR (unknown origin) incubated for 1 hr by ELISA analysis 38389871
Unchecked IC50 = 17500.0 nM 4.76 Cytotoxicity against human PCS-800-011 cells assessed as inhibition of cell grow... 38389871

Literature References

PubMed DOI Target Context # Activities
38389871 10.1039/d3md00693j SR 11
38389871 10.1039/d3md00693j Unchecked 2
38389871 10.1039/d3md00693j Serine/threonine-protein kinase mTOR 2
38389871 10.1039/d3md00693j NCI-H226 1
38389871 10.1039/d3md00693j HCT-15 1
38389871 10.1039/d3md00693j HCT-116 1
38389871 10.1039/d3md00693j HCC 2998 1
38389871 10.1039/d3md00693j COLO 205 1
38389871 10.1039/d3md00693j NCI-H522 1
38389871 10.1039/d3md00693j NCI-H460 1
38389871 10.1039/d3md00693j NCI-H322M 1
38389871 10.1039/d3md00693j NCI-H23 1
38389871 10.1039/d3md00693j CCRF-CEM 1
38389871 10.1039/d3md00693j HOP-92 1
38389871 10.1039/d3md00693j HOP-62 1
38389871 10.1039/d3md00693j EKVX 1
38389871 10.1039/d3md00693j A549 1
38389871 10.1039/d3md00693j RPMI-8226 1
38389871 10.1039/d3md00693j MOLT-4 1
38389871 10.1039/d3md00693j K562 1

Data from ChEMBL 36 via Core Engine