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Compound Detail

CHEMBL279983

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COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279983
Phase Preclinical
Structure Type MOL
InChI Key BLXKKGXDOHABAI-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.13
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O2
MW 340.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.86

Activity Summary

IC50 13 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.0 7.4375 10.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 7.21 6.805 61.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 7.04 6.635 91.0 4
Toxoplasma gondii
CHEMBL612888
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 10.0 nM 8.0 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 56.5 nM 7.25 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 56.5 nM 7.25 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 56.49 nM 7.25 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 61.0 nM 7.21 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 91.0 nM 7.04 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Toxoplasma gondii IC50 = 200.0 nM 6.7 Inhibition of Toxoplasma gondii cell growth 8632434
Dihydrofolate reductase IC50 = 214.0 nM 6.67 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 214.0 nM 6.67 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 213.99 nM 6.67 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 316.0 nM 6.5 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 316.0 nM 6.5 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 316.01 nM 6.5 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8632434 10.1021/jm950760y Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7752201 10.1021/jm00010a022 Dihydrofolate reductase 2
7752201 10.1021/jm00010a022 HCT-15 1
7752201 10.1021/jm00010a022 UACC-257 1
7752201 10.1021/jm00010a022 SK-MEL-5 1
7752201 10.1021/jm00010a022 U-251 1
7752201 10.1021/jm00010a022 SF-295 1
7752201 10.1021/jm00010a022 SF-268 1
7752201 10.1021/jm00010a022 SW-620 1
7752201 10.1021/jm00010a022 HT-29 1
7752201 10.1021/jm00010a022 HCT-116 1
7752201 10.1021/jm00010a022 NCI-H460 1
7752201 10.1021/jm00010a022 NCI-H322M 1
7752201 10.1021/jm00010a022 A549 1
7752201 10.1021/jm00010a022 SR 1
7752201 10.1021/jm00010a022 MOLT-4 1
7752201 10.1021/jm00010a022 K562 1
7752201 10.1021/jm00010a022 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine