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Compound Detail

CHEMBL32113

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COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32113
Phase Preclinical
Structure Type MOL
InChI Key HZTFNSCZLJLPEO-UHFFFAOYSA-N
7
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.84
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.72
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 C17H20N6O2
MW 340.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

IC50 25 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 8.2 7.3767 6.3 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.2 7.9214 6.3 7
Dihydrofolate reductase
CHEMBL202
 IC50 7.58 5.9067 26.0 3
Dihydrofolate reductase
CHEMBL2902
 IC50 7.55 6.395 28.0 2
Unchecked
CHEMBL612545
 IC50 7.54 7.54 29.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 7.24 7.24 57.0 5
Dihydrofolate reductase
CHEMBL1926
 IC50 7.08 7.08 84.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.3 nM 8.2 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.3 nM 8.2 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.295 nM 8.2 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.3 nM 8.2 Inhibition of Toxoplasma gondii dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 6.3 nM 8.2 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of human DHFR 34894691
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 28.0 nM 7.55 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 28.0 nM 7.55 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM ... 8691474
Dihydrofolate reductase IC50 = 28.0 nM 7.55 Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihy... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 28.0 nM 7.55 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Unchecked IC50 = 29.0 nM 7.54 Inhibition of Toxoplasma gondii DHFR 34894691
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of rat liver dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of dihydrofolate reductase from rat liver. 14584957
Dihydrofolate reductase IC50 = 84.0 nM 7.08 Inhibition of dihydrofolate reductase from pneumocystis carinii. 14584957
Dihydrofolate reductase IC50 = 84.0 nM 7.08 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 84.0 nM 7.08 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 84.0 nM 7.08 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
8691474 10.1021/jm950786p Dihydrofolate reductase 6
18771252 10.1021/jm800694g Unchecked 4
8691474 10.1021/jm950786p Unchecked 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
14584957 10.1021/jm030312n Dihydrofolate reductase 3
14584957 10.1021/jm030312n Unchecked 2
23627352 10.1021/jm400086g Unchecked 2
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 2
18771252 10.1021/jm800694g Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
34894691 10.1021/acs.jmedchem.1c01569 Unchecked 1
34894691 10.1021/acs.jmedchem.1c01569 Dihydrofolate reductase 1
18771252 10.1021/jm800694g Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Dihydrofolate reductase; T. gondii vs rat 1
12699390 10.1021/jm020466n Bifunctional dihydrofolate reductase-thymidylate synthase 1
8691474 10.1021/jm950786p Dihydrofolate reductase; T. gondii vs rat 1
8691474 10.1021/jm950786p Dihydrofolate reductase; P. carinii vs rat 1
9719595 10.1021/jm980081y No relevant target 1
9719595 10.1021/jm980081y Bifunctional dihydrofolate reductase-thymidylate synthase 1
9719595 10.1021/jm980081y Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine