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Compound Detail

CHEMBL485959

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CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485959
Phase Preclinical
Structure Type MOL
InChI Key VPNXKXUNASBBLU-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.82
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.80
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 C18H22N4O3
MW 342.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.16

Activity Summary

IC50 8 meas. best 7.75
Ki 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2329
 IC50 7.75 7.75 18.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 7.24 7.24 57.0 2
Dihydrofolate reductase
CHEMBL5270
 Ki 7.19 6.5367 64.0 3
Dihydrofolate reductase
CHEMBL5270
 IC50 6.3 6.16 502.0 4
ADMET
CHEMBL612558
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 18.0 nM 7.75 Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... 19560363
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation 19007108
Dihydrofolate reductase IC50 = 57.0 nM 7.24 Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola... 19560363
Dihydrofolate reductase Ki = 64.0 nM 7.19 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase Ki = 320.0 nM 6.5 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Dihydrofolate reductase IC50 = 502.0 nM 6.3 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase IC50 = 520.0 nM 6.28 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962
Dihydrofolate reductase IC50 = 942.0 nM 6.03 Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells a... 19007108
Dihydrofolate reductase IC50 = 942.0 nM 6.03 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Dihydrofolate reductase Ki = 1190.0 nM 5.92 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962
ADMET IC50 = 34000.0 nM 4.47 Cytotoxicity against human MCF10A cells after 4 hrs by alamar blue assay 19560363

Literature References

PubMed DOI Target Context # Activities
20882962 10.1021/jm100727t Dihydrofolate reductase 6
19007108 10.1021/jm800776a Dihydrofolate reductase 2
19560363 10.1016/j.bmc.2009.06.021 Dihydrofolate reductase 2
20882962 10.1021/jm100727t Unchecked 2
19007108 10.1021/jm800776a Unchecked 1
19007108 10.1021/jm800776a Bacillus anthracis 1
19560363 10.1016/j.bmc.2009.06.021 Unchecked 1
19560363 10.1016/j.bmc.2009.06.021 Candida albicans 1
19560363 10.1016/j.bmc.2009.06.021 ADMET 1

Data from ChEMBL 36 via Core Engine