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Compound Detail

CHEMBL3828581

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CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828581
Phase Preclinical
Structure Type MOL
InChI Key OKJCHFXBCVXSIZ-CQSZACIVSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.73
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.54
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 C24H24N4O3
MW 416.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.41

Activity Summary

Ki 10 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 8.74 8.74 1.8 2
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.68 7.9914 2.1 7
Dihydrofolate reductase
CHEMBL202
 Ki 6.41 6.41 388.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 1.806 nM 8.74 Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL... 27437079
Dihydrofolate reductase Ki = 1.8 nM 8.74 Inhibition of Escherichia coli DHFR 32298876
Dihydrofolate reductase Ki = 2.09 nM 8.68 Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia co... 27437079
Dihydrofolate reductase Ki = 2.09 nM 8.68 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 3.34 nM 8.48 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 5.57 nM 8.25 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 16.57 nM 7.78 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 55.77 nM 7.25 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 153.1 nM 6.82 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 388.62 nM 6.41 Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation us... 27437079

Literature References

PubMed DOI Target Context # Activities
27308944 10.1021/acs.jmedchem.6b00688 Staphylococcus aureus 12
27437079 10.1021/acsmedchemlett.6b00120 Escherichia coli 6
27308944 10.1021/acs.jmedchem.6b00688 Dihydrofolate reductase 6
27437079 10.1021/acsmedchemlett.6b00120 Dihydrofolate reductase 3
27437079 10.1021/acsmedchemlett.6b00120 Staphylococcus aureus 3
27437079 10.1021/acsmedchemlett.6b00120 ADMET 2
32298876 10.1016/j.ejmech.2020.112268 Escherichia coli 2
27437079 10.1021/acsmedchemlett.6b00120 HepG2 1
27437079 10.1021/acsmedchemlett.6b00120 Unchecked 1
32298876 10.1016/j.ejmech.2020.112268 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine