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Compound Detail

CHEMBL526243

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N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526243
Phase Preclinical
Structure Type MOL
InChI Key IZYHVTAYLHFZSP-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
2.67
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N6
MW 314.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 11 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.15 9.15 0.7 1
Dihydrofolate reductase
CHEMBL2363
 IC50 8.68 8.68 2.1 1
Dihydrofolate reductase
CHEMBL4564
 IC50 8.4 8.4 4.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 8.19 8.19 6.4 1
Dihydrofolate reductase
CHEMBL202
 IC50 8.17 8.17 6.8 1
Dihydrofolate reductase
CHEMBL6065
 IC50 8.0 8.0 10.1 1
NOMO-1
CHEMBL2366198
 IC50 7.69 7.69 20.6 1
L1210
CHEMBL386
 IC50 7.4 7.4 40.0 1
Glucose transporter
CHEMBL3431938
 IC50 6.27 6.27 537.0 1
Hexose transporter 1
CHEMBL4697
 IC50 6.16 6.16 699.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 6.11 6.11 777.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.7 nM 9.15 Inhibition of DHFR in Crithidia oncopelti using dihydrofolate as substrate prein... 25937878
Dihydrofolate reductase IC50 = 2.1 nM 8.68 Inhibition of rat DHFR extracted from liver using dihydrofolate as substrate pre... 25937878
Dihydrofolate reductase IC50 = 4.0 nM 8.4 Inhibition of DHFR in mouse L1210 cells using dihydrofolate as substrate preincu... 25937878
Dihydrofolate reductase IC50 = 6.4 nM 8.19 Inhibition of DHFR in Lactobacillus casei using dihydrofolate as substrate prein... 25937878
Dihydrofolate reductase IC50 = 6.8 nM 8.17 Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF... 29274493
Dihydrofolate reductase IC50 = 10.1 nM 8.0 Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia col... 29274493
NOMO-1 IC50 = 20.6 nM 7.69 Antiproliferative activity against human NOMO-1 cells assessed as reduction in c... 39150226
L1210 IC50 = 40.0 nM 7.4 Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr... 25937878
Glucose transporter IC50 = 537.0 nM 6.27 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 699.0 nM 6.16 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 777.0 nM 6.11 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
25937878 10.1039/c4md00485j Dihydrofolate reductase 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
29274493 10.1016/j.ejmech.2017.12.017 Dihydrofolate reductase 2
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
25937878 10.1039/c4md00485j L1210 1
25937878 10.1039/c4md00485j Unchecked 1
29274493 10.1016/j.ejmech.2017.12.017 Mycobacterium tuberculosis 1
39150226 10.1021/acs.jmedchem.4c01247 NOMO-1 1

Data from ChEMBL 36 via Core Engine