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Compound Detail

CHEMBL1270533

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CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270533
Phase Preclinical
Structure Type MOL
InChI Key LBQMRSNKEUNXMT-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.47
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O
MW 358.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.39

Activity Summary

IC50 6 meas. best 8.62
Ki 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 IC50 8.62 8.62 2.4 1
Dihydrofolate reductase
CHEMBL3988594
 IC50 8.23 8.23 5.9 1
Dihydrofolate reductase
CHEMBL5270
 Ki 6.64 6.11 230.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 6.52 6.52 300.0 1
Dihydrofolate reductase
CHEMBL5270
 IC50 6.13 5.7733 740.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 2.4 nM 8.62 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase IC50 = 5.9 nM 8.23 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase Ki = 230.0 nM 6.64 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase IC50 = 300.0 nM 6.52 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase IC50 = 740.0 nM 6.13 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962
Dihydrofolate reductase Ki = 1210.0 nM 5.92 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Dihydrofolate reductase Ki = 1700.0 nM 5.77 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962
Dihydrofolate reductase IC50 = 1780.0 nM 5.75 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase IC50 = 3600.0 nM 5.44 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962

Literature References

PubMed DOI Target Context # Activities
20882962 10.1021/jm100727t Dihydrofolate reductase 6
20882962 10.1021/jm100727t Unchecked 2

Data from ChEMBL 36 via Core Engine