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Compound Detail

CHEMBL139188

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Nc1nc(N)c2nc(Nc3ccccc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139188
Phase Preclinical
Structure Type MOL
InChI Key LKOOXGFMGXIJFK-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
1.93
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.64
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 C13H12N6
MW 252.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.98

Activity Summary

IC50 11 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.91 6.91 122.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.52 6.52 299.9 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.37 6.37 430.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 5.82 5.82 1526.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 5.08 5.08 8300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 122.0 nM 6.91 Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-... 31176699
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 300.0 nM 6.52 Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... 9804692
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 300.0 nM 6.52 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 299.92 nM 6.52 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 430.0 nM 6.37 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 9804692
Dihydrofolate reductase IC50 = 430.0 nM 6.37 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 430.53 nM 6.37 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1526.0 nM 5.82 Inhibition of recombinant human DHFR assessed as reduction in consumption of NAD... 31176699
Dihydrofolate reductase IC50 = 8300.0 nM 5.08 Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... 9804692
Dihydrofolate reductase IC50 = 8300.0 nM 5.08 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8300.42 nM 5.08 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9804692 10.1021/jm980206z UO-31 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
31176699 10.1016/j.bmcl.2019.06.004 Unchecked 2
9804692 10.1021/jm980206z Dihydrofolate reductase 2
9804692 10.1021/jm980206z HCT-116 1
9804692 10.1021/jm980206z SK-MEL-5 1
9804692 10.1021/jm980206z M14 1
9804692 10.1021/jm980206z SF-539 1
9804692 10.1021/jm980206z SF-295 1
9804692 10.1021/jm980206z SF-268 1
9804692 10.1021/jm980206z KM12 1
9804692 10.1021/jm980206z HCT-15 1
9804692 10.1021/jm980206z NCI-H460 1
9804692 10.1021/jm980206z NCI-H322M 1
31176699 10.1016/j.bmcl.2019.06.004 Dihydrofolate reductase 1
9804692 10.1021/jm980206z A549 1
9804692 10.1021/jm980206z SR 1
9804692 10.1021/jm980206z RPMI-8226 1
9804692 10.1021/jm980206z MOLT-4 1

Data from ChEMBL 36 via Core Engine