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Compound Detail

CHEMBL1673173

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COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673173
Phase Preclinical
Structure Type MOL
InChI Key DQACSDIFXYEAFK-DRUWVYPFSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
3.03
ALogP
11
HBA
2
HBD
164.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N8O4
MW 552.60
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.18

Activity Summary

IC50 7 meas. best 8.41
Ki 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.46 8.325 3.5 2
Dihydrofolate reductase
CHEMBL1681620
 IC50 8.41 7.854 3.9 5
Unchecked
CHEMBL612545
 IC50 8.41 7.71 3.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 3.5 nM 8.46 Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay 20606069
Unchecked IC50 = 3.9 nM 8.41 Inhibition of trimethoprim-sensitive Staphylococcus aureus DfrB type dihydrofola... 19546364
Dihydrofolate reductase IC50 = 3.9 nM 8.41 Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay 20606069
Dihydrofolate reductase Ki = 6.5 nM 8.19 Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay 20606069
Dihydrofolate reductase IC50 = 11.5 nM 7.94 Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay 20606069
Dihydrofolate reductase IC50 = 13.5 nM 7.87 Inhibition of trimethoprim-resistant Staphylococcus aureus DfrB type dihydrofola... 19546364
Dihydrofolate reductase IC50 = 13.5 nM 7.87 Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay 20606069
Dihydrofolate reductase IC50 = 65.4 nM 7.18 Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay 20606069
Unchecked IC50 = 98.3 nM 7.01 Inhibition of trimethoprim-resistant Staphylococcus aureus Type S1 dihydrofolate... 19546364

Literature References

PubMed DOI Target Context # Activities
20606069 10.1128/aac.00361-10 Dihydrofolate reductase 6
19546364 10.1128/aac.00377-09 Staphylococcus aureus 3
19546364 10.1128/aac.00377-09 Unchecked 2
19546364 10.1128/aac.00377-09 Dihydrofolate reductase 2
19546364 10.1128/aac.00377-09 Staphylococcus epidermidis 2
20606069 10.1128/aac.00361-10 Unchecked 2

Data from ChEMBL 36 via Core Engine