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Compound Detail

CHEMBL19113

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CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19113
Phase Preclinical
Structure Type MOL
InChI Key QROBKDOXPSLZLP-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
1.19
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.77
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 C13H15N5O
MW 257.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.79

Activity Summary

Ki 4 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 6.89 6.89 128.8 1
Dihydrofolate reductase
CHEMBL4888
 Ki 6.89 6.89 128.8 1
Dihydrofolate reductase
CHEMBL2902
 Ki 6.05 6.05 891.2 1
Dihydrofolate reductase
CHEMBL2575
 Ki 4.26 4.26 54954.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 128.82 nM 6.89 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 128.82 nM 6.89 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 891.25 nM 6.05 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 54954.09 nM 4.26 Inhibitory activity against chicken liver dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
7069722 10.1021/jm00346a020 Dihydrofolate reductase 4
7086836 10.1021/jm00347a007 L5178Y 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
7005446 10.1021/jm00185a011 Dihydrofolate reductase 2
7017146 10.1021/jm00137a012 Dihydrofolate reductase 2
3934385 10.1021/jm00150a026 Escherichia coli 2
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
458817 10.1021/jm00192a003 Dihydrofolate reductase 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1
2502631 10.1021/jm00128a035 No relevant target 1
7005446 10.1021/jm00185a011 No relevant target 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
3882967 10.1021/jm00381a013 Dihydrofolate reductase type 1 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
7277386 10.1021/jm00139a010 Dihydrofolate reductase 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 No relevant target 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
11495588 10.1021/jm000226c Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine