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Compound Detail

CHEMBL31547

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CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31547
Phase Preclinical
Structure Type MOL
InChI Key FBTWFHMLKCKSPR-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.19
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O
MW 300.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.37

Activity Summary

Ki 8 meas. best 8.01
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Ki 8.01 6.68 9.8 4
Dihydrofolate reductase
CHEMBL4888
 Ki 6.86 6.86 138.0 1
Dihydrofolate reductase
CHEMBL1809
 Ki 6.82 6.82 151.4 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.77 5.77 1698.2 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.7 5.7 2000.0 1
Dihydrofolate reductase
CHEMBL2575
 Ki 5.67 5.67 2138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 9.8 nM 8.01 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 138.04 nM 6.86 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 151.36 nM 6.82 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 171.0 nM 6.77 Inhibition of recombinant Dihydrofolate reductase from Leishmania major. 10543874
Dihydrofolate reductase Ki = 600.0 nM 6.22 Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. 10543874
Dihydrofolate reductase Ki = 1698.24 nM 5.77 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 1900.0 nM 5.72 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Trypanosoma brucei IC50 = 2000.0 nM 5.7 Inhibition of Trypanosoma brucei rhodesiense growth 10543874
Dihydrofolate reductase Ki = 2137.96 nM 5.67 Inhibitory activity against chicken liver dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
10543874 10.1021/jm981130+ Dihydrofolate reductase 4
10543874 10.1021/jm981130+ Trypanosoma cruzi 4
7069722 10.1021/jm00346a020 Dihydrofolate reductase 4
10543874 10.1021/jm981130+ Leishmania infantum 2
7017146 10.1021/jm00137a012 Dihydrofolate reductase 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
7086836 10.1021/jm00347a007 L5178Y 2
3934385 10.1021/jm00150a026 Escherichia coli 2
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
11495588 10.1021/jm000226c Dihydrofolate reductase 1
10543874 10.1021/jm981130+ ADMET 1
10543874 10.1021/jm981130+ Trypanosoma brucei 1
10543874 10.1021/jm981130+ MRC5 1

Data from ChEMBL 36 via Core Engine