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Compound Detail

CHEMBL283518

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COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283518
Phase Preclinical
Structure Type MOL
InChI Key XQDLUHGBAGRVFK-UHFFFAOYSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
16
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 -0.76

Activity Summary

IC50 19 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 9.15 9.15 0.7 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.57 8.058 2.7 5
Dihydrofolate reductase
CHEMBL202
 IC50 8.29 8.29 5.1 1
Dihydrofolate reductase
CHEMBL2363
 IC50 8.19 7.982 6.5 5
Dihydrofolate reductase
CHEMBL1926
 IC50 7.36 7.346 44.0 5
Dihydrofolate reductase
CHEMBL2902
 IC50 7.08 7.08 83.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.7 nM 9.15 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2.7 nM 8.57 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 5.1 nM 8.29 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578
Dihydrofolate reductase IC50 = 6.5 nM 8.19 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7.603 nM 8.12 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 8.79 nM 8.06 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 8.8 nM 8.06 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 8.8 nM 8.06 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 29.0 nM 7.54 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 44.0 nM 7.36 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 51.0 nM 7.29 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 83.0 nM 7.08 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei 7752201
Toxoplasma gondii IC50 = 600.0 nM 6.22 Inhibition of Toxoplasma gondii cell growth 8632434

Literature References

PubMed DOI Target Context # Activities
11754578 10.1021/jm010360c Dihydrofolate reductase 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7752201 10.1021/jm00010a022 Dihydrofolate reductase 3
8632434 10.1021/jm950760y Dihydrofolate reductase 2
10395486 10.1021/jm990079m Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7752201 10.1021/jm00010a022 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; P. carinii vs rat 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; T. gondii vs rat 1
8632434 10.1021/jm950760y Bifunctional dihydrofolate reductase-thymidylate synthase 1
8632434 10.1021/jm950760y Toxoplasma gondii 1
8632434 10.1021/jm950760y Dihydrofolate reductase; P. carinii vs rat 1
8632434 10.1021/jm950760y Dihydrofolate reductase; T. gondii vs rat 1
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine