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Compound Detail

CHEMBL4532935

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CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532935
Phase Preclinical
Structure Type MOL
InChI Key BFKKZVMQJNNEFK-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.15
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O2
MW 387.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.26

Activity Summary

Ki 6 meas. best 8.6
IC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.6 7.1483 2.5 6
Dihydrofolate reductase
CHEMBL1809
 IC50 7.41 6.925 39.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 2.53 nM 8.6 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 3.01 nM 8.52 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 33.25 nM 7.48 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase IC50 = 39.0 nM 7.41 Inhibition of Escherichia coli DHFR 32298876
Dihydrofolate reductase IC50 = 366.0 nM 6.44 Inhibition of Escherichia coli DfrA1 32298876
Dihydrofolate reductase Ki = 485.9 nM 6.31 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 779.3 nM 6.11 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 1363.0 nM 5.87 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944

Literature References

PubMed DOI Target Context # Activities
27308944 10.1021/acs.jmedchem.6b00688 Staphylococcus aureus 12
27308944 10.1021/acs.jmedchem.6b00688 Dihydrofolate reductase 6
27308944 10.1021/acs.jmedchem.6b00688 Unchecked 2
32298876 10.1016/j.ejmech.2020.112268 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine