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Compound Detail

CHEMBL325434

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COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325434
Phase Preclinical
Structure Type MOL
InChI Key YBJANOUTWRTBDK-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.45
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2
MW 339.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.00

Activity Summary

IC50 16 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.41 7.698 3.9 5
Dihydrofolate reductase
CHEMBL1809
 IC50 8.11 8.11 7.8 1
Dihydrofolate reductase
CHEMBL202
 IC50 7.58 7.58 26.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 7.58 7.58 26.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 7.06 7.06 87.0 4
Dihydrofolate reductase
CHEMBL2902
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 3.9 nM 8.41 Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... 9719595
Dihydrofolate reductase IC50 = 7.8 nM 8.11 Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... 9719595
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) 9719595
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of rat liver dihydrofolate reductase 18771252
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 29.99 nM 7.52 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibition of Toxoplasma gondii dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 87.0 nM 7.06 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (p... 9719595
Dihydrofolate reductase IC50 = 87.0 nM 7.06 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 87.1 nM 7.06 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 87.0 nM 7.06 Inhibition of Pneumocystis carinii dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 130.0 nM 6.89 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei ( l... 9719595

Literature References

PubMed DOI Target Context # Activities
9719595 10.1021/jm980081y Dihydrofolate reductase 5
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9719595 10.1021/jm980081y Bifunctional dihydrofolate reductase-thymidylate synthase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
18771252 10.1021/jm800694g Dihydrofolate reductase 2
18771252 10.1021/jm800694g Unchecked 2
18771252 10.1021/jm800694g Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine