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Compound Detail

CHEMBL23844

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CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23844
Phase Preclinical
Structure Type MOL
InChI Key ZUXUBCJQFVWMFT-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.93
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O2
MW 382.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.96

Activity Summary

IC50 15 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 8.85 8.85 1.4 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.54 7.135 29.0 4
Toxoplasma gondii
CHEMBL612888
 IC50 7.22 7.22 60.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 6.78 5.8275 167.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 6.28 5.71 530.0 4
Dihydrofolate reductase
CHEMBL202
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 1.4 nM 8.85 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 29.0 nM 7.54 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Toxoplasma gondii IC50 = 60.0 nM 7.22 Inhibition of Toxoplasma gondii cell growth 8632434
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 100.0 nM 7.0 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 100.0 nM 7.0 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 100.0 nM 7.0 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 167.0 nM 6.78 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 530.0 nM 6.28 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 1000.0 nM 6.0 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2999.16 nM 5.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3100.0 nM 5.51 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 3100.0 nM 5.51 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3100.27 nM 5.51 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

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 2
8632434 10.1021/jm950760y 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

Data from ChEMBL 36 via Core Engine