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Compound Detail

CHEMBL5417466

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c1ccc(Oc2ccc(-c3ncnc4c3ncn4C3CCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417466
Phase Preclinical
Structure Type MOL
InChI Key DDUHTJQESVWGOA-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
5.40
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O
MW 356.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.7 8.7 2.0 1
Hep 3B2
CHEMBL4296437
 IC50 7.0 7.0 100.0 1
Mahlavu
CHEMBL4296473
 IC50 7.0 7.0 100.0 1
SNU-398
CHEMBL614454
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1
Huh-7
CHEMBL614039
 IC50 6.16 6.16 700.0 1
HCT-116
CHEMBL394
 IC50 6.1 6.1 800.0 1
SNU-475
CHEMBL1075586
 IC50 5.6 5.6 2500.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2800.0 1
PLC
CHEMBL613522
 IC50 5.19 5.19 6500.0 1
SNU-423
CHEMBL1075584
 IC50 5.0 5.0 9900.0 1
SNU-387
CHEMBL1075583
 IC50 4.7 4.7 20000.0 1
SNU-182
CHEMBL4296495
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2.0 nM 8.7 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 38107180
Hep 3B2 IC50 = 100.0 nM 7.0 Cytotoxicity against human Hep3B cells assessed as cell growth inhibition incuba... 38107180
Mahlavu IC50 = 100.0 nM 7.0 Cytotoxicity against human Mahlavu cells assessed as cell growth inhibition incu... 38107180
SNU-398 IC50 = 200.0 nM 6.7 Cytotoxicity against human SNU-398 cells assessed as cell growth inhibition incu... 38107180
Unchecked IC50 = 500.0 nM 6.3 Cytotoxicity against human FOCUS cells assessed as cell growth inhibition incuba... 38107180
Huh-7 IC50 = 700.0 nM 6.16 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
HCT-116 IC50 = 800.0 nM 6.1 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180
SNU-475 IC50 = 2500.0 nM 5.6 Cytotoxicity against human SNU-475 cells assessed as cell growth inhibition incu... 38107180
MCF7 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
PLC IC50 = 6500.0 nM 5.19 Cytotoxicity against human PLC cells assessed as cell growth inhibition incubate... 38107180
SNU-423 IC50 = 9900.0 nM 5.0 Cytotoxicity against human SNU-423 cells assessed as cell growth inhibition incu... 38107180
SNU-387 IC50 = 20000.0 nM 4.7 Cytotoxicity against human SNU-387 cells assessed as cell growth inhibition incu... 38107180
SNU-182 IC50 = 65000.0 nM 4.19 Cytotoxicity against human SNU-182 cells assessed as cell growth inhibition incu... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 6
38107180 10.1039/d3md00440f Mahlavu 2
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1
38107180 10.1039/d3md00440f HepG2 1
38107180 10.1039/d3md00440f Hep 3B2 1
38107180 10.1039/d3md00440f PLC 1
38107180 10.1039/d3md00440f Unchecked 1
38107180 10.1039/d3md00440f SNU-475 1
38107180 10.1039/d3md00440f SNU-182 1
38107180 10.1039/d3md00440f SNU-387 1
38107180 10.1039/d3md00440f SNU-398 1
38107180 10.1039/d3md00440f SNU-423 1
38107180 10.1039/d3md00440f SNU-449 1
38107180 10.1039/d3md00440f Discoidin domain-containing receptor 2 1

Data from ChEMBL 36 via Core Engine