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Compound Detail

CHEMBL485960

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COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485960
Phase Preclinical
Structure Type MOL
InChI Key OEYXETAXVXPYMF-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.56
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O2
MW 298.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.40

Activity Summary

IC50 8 meas. best 6.39
Ki 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5270
 Ki 6.7 6.1633 200.0 3
Dihydrofolate reductase
CHEMBL2329
 IC50 6.39 6.39 410.0 1
Dihydrofolate reductase
CHEMBL5270
 IC50 5.97 5.8425 1060.0 4
Dihydrofolate reductase
CHEMBL202
 IC50 5.89 5.89 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 200.0 nM 6.7 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase Ki = 360.0 nM 6.44 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Dihydrofolate reductase IC50 = 410.0 nM 6.39 Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... 19560363
Dihydrofolate reductase IC50 = 1060.0 nM 5.97 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells a... 19007108
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation 19007108
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola... 19560363
Dihydrofolate reductase IC50 = 1600.0 nM 5.8 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase IC50 = 1960.0 nM 5.71 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962
Dihydrofolate reductase Ki = 4510.0 nM 5.35 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962

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