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Compound Detail

CHEMBL1270439

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CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270439
Phase Preclinical
Structure Type MOL
InChI Key DGJGWMFHVPDAKM-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.46
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.72
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 C21H20N4
MW 328.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.49

Activity Summary

IC50 7 meas. best 7.58
Ki 3 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL3988594
 IC50 7.58 7.58 26.0 1
Dihydrofolate reductase
CHEMBL1681620
 IC50 7.55 7.55 28.0 1
Dihydrofolate reductase
CHEMBL5270
 Ki 7.08 6.4633 83.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 6.54 6.54 290.0 1
Dihydrofolate reductase
CHEMBL5270
 IC50 6.24 6.1267 570.0 3
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase IC50 = 28.0 nM 7.55 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase Ki = 83.0 nM 7.08 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase Ki = 370.0 nM 6.43 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Dihydrofolate reductase IC50 = 570.0 nM 6.24 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962
Dihydrofolate reductase IC50 = 655.0 nM 6.18 Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant 20882962
Dihydrofolate reductase IC50 = 1100.0 nM 5.96 Inhibition of wild type Bacillus anthracis recombinant DHFR 20882962
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of Bacillus anthracis DHFR -
Dihydrofolate reductase Ki = 1310.0 nM 5.88 Inhibition of Bacillus anthracis recombinant DHFR F96I mutant 20882962

Literature References

PubMed DOI Target Context # Activities
20882962 10.1021/jm100727t Dihydrofolate reductase 6
20882962 10.1021/jm100727t Unchecked 2
- 10.1039/C3MD00104K Bacillus anthracis 1
- 10.1039/C3MD00104K Unchecked 1

Data from ChEMBL 36 via Core Engine