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Compound Detail

CHEMBL18967

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COc1cccc(Cc2cnc(N)nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18967
Phase Preclinical
Structure Type MOL
InChI Key VJSZGADWCZOKOK-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
1.24
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.83
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 C12H14N4O
MW 230.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.41

Activity Summary

Ki 8 meas. best 8.02
IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Ki 8.02 6.545 9.6 4
Dihydrofolate reductase
CHEMBL1809
 Ki 6.93 6.93 117.5 1
Dihydrofolate reductase
CHEMBL4888
 Ki 6.93 6.93 117.5 1
Dihydrofolate reductase
CHEMBL1809
 IC50 6.4 6.4 398.1 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.93 5.93 1174.9 1
Dihydrofolate reductase
CHEMBL2575
 Ki 4.45 4.45 35481.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 9.6 nM 8.02 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 117.49 nM 6.93 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 117.49 nM 6.93 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 300.0 nM 6.52 Inhibition of recombinant Dihydrofolate reductase from Leishmania major. 10543874
Dihydrofolate reductase IC50 = 398.11 nM 6.4 Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. 8941396
Dihydrofolate reductase Ki = 1000.0 nM 6.0 Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. 10543874
Dihydrofolate reductase Ki = 1174.9 nM 5.93 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 2300.0 nM 5.64 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 35481.34 nM 4.45 Inhibitory activity against chicken liver dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
10543874 10.1021/jm981130+ Dihydrofolate reductase 4
7069722 10.1021/jm00346a020 Dihydrofolate reductase 4
7086836 10.1021/jm00347a007 L5178Y 2
9784101 10.1021/jm970776j Dihydrofolate reductase 2
7005446 10.1021/jm00185a011 Dihydrofolate reductase 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
7017146 10.1021/jm00137a012 Dihydrofolate reductase 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
10543874 10.1021/jm981130+ Trypanosoma cruzi 2
10543874 10.1021/jm981130+ ADMET 1
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
10543874 10.1021/jm981130+ MRC5 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 No relevant target 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
7277386 10.1021/jm00139a010 Dihydrofolate reductase 1
319234 10.1021/jm00211a020 Dihydrofolate reductase 1
3882967 10.1021/jm00381a013 Dihydrofolate reductase type 1 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
10543874 10.1021/jm981130+ Leishmania infantum 1

Data from ChEMBL 36 via Core Engine