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Compound Detail

CHEMBL286700

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Nc1nc(N)c2cc(NCc3ccccc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286700
Phase Preclinical
Structure Type MOL
InChI Key KMOIFFSVLACNJY-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.80
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.67
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 C14H14N6
MW 266.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.22

Activity Summary

IC50 10 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.28 6.28 520.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 5.68 5.68 2099.9 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.57 5.57 2700.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 520.0 nM 6.28 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 520.0 nM 6.28 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 520.0 nM 6.28 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2100.0 nM 5.68 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 2100.0 nM 5.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2099.91 nM 5.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2700.0 nM 5.57 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 2700.0 nM 5.57 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2700.23 nM 5.57 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 6200.0 nM 5.21 Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM d... 8691474

Literature References

PubMed DOI Target Context # Activities
8691474 10.1021/jm950786p Dihydrofolate reductase 6
8691474 10.1021/jm950786p Unchecked 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
8691474 10.1021/jm950786p Dihydrofolate reductase; P. carinii vs rat 1
8691474 10.1021/jm950786p Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine