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Compound Detail

CHEMBL3828771

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CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828771
Phase Preclinical
Structure Type MOL
InChI Key VLQRVOAJCWFFQG-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.17
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O3
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.32

Activity Summary

Ki 6 meas. best 8.79
IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.79 7.6283 1.6 6
Dihydrofolate reductase
CHEMBL6065
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 1.64 nM 8.79 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 3.36 nM 8.47 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 11.36 nM 7.95 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 45.17 nM 7.34 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 184.4 nM 6.73 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 323.9 nM 6.49 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase IC50 = 460.0 nM 6.34 Inhibition of Mycobacterium tuberculosis DHFR 32298876

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
32298876 10.1016/j.ejmech.2020.112268 Mycobacterium tuberculosis 4
32298876 10.1016/j.ejmech.2020.112268 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine