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Compound Detail

CHEMBL4483572

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CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483572
Phase Preclinical
Structure Type MOL
InChI Key KEPLBUUTAQCZOE-AWEZNQCLSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.43
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O
MW 373.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

Ki 6 meas. best 8.57
IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.57 7.085 2.7 6
Dihydrofolate reductase
CHEMBL1681620
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 2.68 nM 8.57 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 8.57 nM 8.07 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase IC50 = 15.0 nM 7.82 Inhibition of wild type Staphylococcus aureus DHFR 32298876
Dihydrofolate reductase Ki = 16.72 nM 7.78 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Unchecked IC50 = 510.0 nM 6.29 Inhibition of Staphylococcus aureus DHFR F98Y mutant 32298876
Dihydrofolate reductase Ki = 801.2 nM 6.1 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 894.5 nM 6.05 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 1154.0 nM 5.94 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
32298876 10.1016/j.ejmech.2020.112268 Staphylococcus aureus 2
27308944 10.1021/acs.jmedchem.6b00688 Unchecked 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