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Compound Detail

CHEMBL587612

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Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(-c3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL587612
Phase Preclinical
Structure Type MOL
InChI Key CKQXMSDRDDHCOR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.46
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N5
MW 365.44
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

IC50 7 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.5 7.5 32.0 1
HGC-27
CHEMBL1075463
 IC50 7.07 7.07 85.0 1
HepG2
CHEMBL395
 IC50 6.28 6.28 530.0 1
MCF7
CHEMBL387
 IC50 6.24 6.24 580.0 1
Glucose transporter
CHEMBL3431938
 IC50 6.11 6.11 769.0 1
Hexose transporter 1
CHEMBL4697
 IC50 6.06 6.06 873.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 6.0 6.0 1004.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 32.0 nM 7.5 Cytotoxicity against human HCT-116 cells measured after 72 hrs by MTT assay 37698518
HGC-27 IC50 = 85.0 nM 7.07 Cytotoxicity against human HGC-27 cells measured after 72 hrs by MTT assay 37698518
HepG2 IC50 = 530.0 nM 6.28 Cytotoxicity against human HepG2 cells measured after 72 hrs by MTT assay 37698518
MCF7 IC50 = 580.0 nM 6.24 Cytotoxicity against human MCF7 cells measured after 72 hrs by MTT assay 37698518
Glucose transporter IC50 = 769.0 nM 6.11 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 873.0 nM 6.06 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 1004.0 nM 6.0 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
37698518 10.1021/acs.jmedchem.3c00891 Staphylococcus aureus 3
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
37698518 10.1021/acs.jmedchem.3c00891 Dihydrofolate reductase 2
34458737 10.1039/D1MD00151E Pseudomonas aeruginosa 1
37698518 10.1021/acs.jmedchem.3c00891 ADMET 1
37698518 10.1021/acs.jmedchem.3c00891 HGC-27 1
37698518 10.1021/acs.jmedchem.3c00891 MCF7 1
37698518 10.1021/acs.jmedchem.3c00891 Escherichia coli 1
37698518 10.1021/acs.jmedchem.3c00891 Enterococcus faecalis 1
37698518 10.1021/acs.jmedchem.3c00891 Acinetobacter baumannii 1
37698518 10.1021/acs.jmedchem.3c00891 Staphylococcus epidermidis 1
34458737 10.1039/D1MD00151E Enterobacter sp. 1
34458737 10.1039/D1MD00151E Acinetobacter baumannii 1
34458737 10.1039/D1MD00151E Klebsiella pneumoniae 1
34458737 10.1039/D1MD00151E Staphylococcus aureus 1
34458737 10.1039/D1MD00151E Enterococcus faecium 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine