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Compound Detail

CHEMBL5425754

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Cc1ccc(N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425754
Phase Preclinical
Structure Type MOL
InChI Key NBBLGMDWHKROMS-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.58
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6
MW 362.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 14 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.05 6.05 900.0 1
Huh-7
CHEMBL614039
 IC50 5.85 5.85 1400.0 1
HCT-116
CHEMBL394
 IC50 5.72 5.72 1900.0 1
SNU-398
CHEMBL614454
 IC50 5.72 5.72 1900.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.51 5.51 3100.0 1
Mahlavu
CHEMBL4296473
 IC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 IC50 5.3 5.3 5000.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6400.0 1
SNU-449
CHEMBL1075585
 IC50 4.77 4.77 17000.0 1
SNU-423
CHEMBL1075584
 IC50 4.76 4.76 17500.0 1
SNU-475
CHEMBL1075586
 IC50 4.75 4.75 17700.0 1
PLC
CHEMBL613522
 IC50 4.68 4.68 20700.0 1
SNU-182
CHEMBL4296495
 IC50 4.21 4.21 61000.0 1
SNU-387
CHEMBL1075583
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 900.0 nM 6.05 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 38107180
Huh-7 IC50 = 1400.0 nM 5.85 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
HCT-116 IC50 = 1900.0 nM 5.72 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180
SNU-398 IC50 = 1900.0 nM 5.72 Cytotoxicity against human SNU-398 cells assessed as cell growth inhibition incu... 38107180
Hep 3B2 IC50 = 3100.0 nM 5.51 Cytotoxicity against human Hep3B cells assessed as cell growth inhibition incuba... 38107180
Mahlavu IC50 = 4200.0 nM 5.38 Cytotoxicity against human Mahlavu cells assessed as cell growth inhibition incu... 38107180
Unchecked IC50 = 5000.0 nM 5.3 Cytotoxicity against human FOCUS cells assessed as cell growth inhibition incuba... 38107180
MCF7 IC50 = 6400.0 nM 5.19 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
SNU-449 IC50 = 17000.0 nM 4.77 Cytotoxicity against human SNU-449 cells assessed as cell growth inhibition incu... 38107180
SNU-423 IC50 = 17500.0 nM 4.76 Cytotoxicity against human SNU-423 cells assessed as cell growth inhibition incu... 38107180
SNU-475 IC50 = 17700.0 nM 4.75 Cytotoxicity against human SNU-475 cells assessed as cell growth inhibition incu... 38107180
PLC IC50 = 20700.0 nM 4.68 Cytotoxicity against human PLC cells assessed as cell growth inhibition incubate... 38107180
SNU-182 IC50 = 61000.0 nM 4.21 Cytotoxicity against human SNU-182 cells assessed as cell growth inhibition incu... 38107180
SNU-387 IC50 = 88000.0 nM 4.06 Cytotoxicity against human SNU-387 cells assessed as cell growth inhibition incu... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
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 Mahlavu 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

Data from ChEMBL 36 via Core Engine