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Compound Detail

CHEMBL3828485

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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 CHEMBL3828485
Phase Preclinical
Structure Type MOL
InChI Key OKJCHFXBCVXSIZ-AWEZNQCLSA-N
4
Targets
10
Activities
2
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 9 meas. best 9.04
IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 9.04 9.04 0.9 1
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.88 8.0186 1.3 7
Dihydrofolate reductase
CHEMBL6065
 IC50 6.75 6.75 177.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 6.63 6.63 234.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.91 nM 9.04 Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL... 27437079
Dihydrofolate reductase Ki = 1.33 nM 8.88 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 1.34 nM 8.87 Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia co... 27437079
Dihydrofolate reductase Ki = 3.54 nM 8.45 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 7.88 nM 8.1 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 19.1 nM 7.72 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 69.41 nM 7.16 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 111.5 nM 6.95 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase IC50 = 177.0 nM 6.75 Inhibition of Mycobacterium tuberculosis DHFR 32298876
Dihydrofolate reductase Ki = 234.23 nM 6.63 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
32298876 10.1016/j.ejmech.2020.112268 Mycobacterium tuberculosis 4
27437079 10.1021/acsmedchemlett.6b00120 Dihydrofolate reductase 3
27437079 10.1021/acsmedchemlett.6b00120 Staphylococcus aureus 3
27437079 10.1021/acsmedchemlett.6b00120 ADMET 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