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Compound Detail

CHEMBL4483336

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CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccncc3)c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483336
Phase Preclinical
Structure Type MOL
InChI Key BFKKZVMQJNNEFK-ZDUSSCGKSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
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 8.28
IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.28 7.3267 5.2 6
Dihydrofolate reductase
CHEMBL202
 IC50 5.54 5.54 2914.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 5.21 nM 8.28 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 8.85 nM 8.05 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 13.6 nM 7.87 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 174.0 nM 6.76 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 289.1 nM 6.54 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 345.7 nM 6.46 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase IC50 = 2914.0 nM 5.54 Enzyme Inhibition: Enzyme activity and inhibition assays were performed by monit... -

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 1

Data from ChEMBL 36 via Core Engine