Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1235617

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235617
Phase Preclinical
Structure Type MOL
InChI Key YGDVMSPWZQHNMB-NEQMZLFVSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
3.98
ALogP
8
HBA
2
HBD
128.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N6O3
MW 486.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.08

Activity Summary

IC50 8 meas. best 8.74
Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 9.7 9.375 0.2 2
Dihydrofolate reductase
CHEMBL1681620
 IC50 8.74 7.932 1.8 5
Unchecked
CHEMBL612545
 IC50 8.74 8.74 1.8 1
Dihydrofolate reductase
CHEMBL5270
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.2 nM 9.7 Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay 20606069
Dihydrofolate reductase Ki = 0.9 nM 9.05 Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay 20606069
Dihydrofolate reductase IC50 = 1.8 nM 8.74 Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay 20606069
Unchecked IC50 = 1.8 nM 8.74 Inhibition of Staphylococcus aureus DHFR F98Y mutant 32298876
Dihydrofolate reductase IC50 = 2.9 nM 8.54 Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay 20606069
Dihydrofolate reductase IC50 = 2.9 nM 8.54 Inhibition of wild type Staphylococcus aureus DHFR 32298876
Dihydrofolate reductase IC50 = 12.5 nM 7.9 Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay 20606069
Dihydrofolate reductase IC50 = 54.0 nM 7.27 Inhibition of Bacillus anthracis DHFR 19364848
Dihydrofolate reductase IC50 = 1146.0 nM 5.94 Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay 20606069

Literature References

PubMed DOI Target Context # Activities
20606069 10.1128/aac.00361-10 Dihydrofolate reductase 6
19364848 10.1128/aac.01666-08 Dihydrofolate reductase 2
20606069 10.1128/aac.00361-10 Unchecked 2
19364848 10.1128/aac.01666-08 Bacillus anthracis 1
32298876 10.1016/j.ejmech.2020.112268 Dihydrofolate reductase 1
32298876 10.1016/j.ejmech.2020.112268 Unchecked 1

Data from ChEMBL 36 via Core Engine