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Compound Detail

CHEMBL31235

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CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31235
Phase Preclinical
Structure Type MOL
InChI Key RNZGHILIUCETNY-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

328.5
MW (Da)
3.97
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N4O
MW 328.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.34

Activity Summary

Ki 8 meas. best 7.62
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Ki 7.62 6.55 24.0 4
Dihydrofolate reductase
CHEMBL1809
 Ki 6.25 6.25 562.3 1
Dihydrofolate reductase
CHEMBL4888
 Ki 6.25 6.25 562.3 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.7 5.7 2000.0 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.3 5.3 5011.9 1
Dihydrofolate reductase
CHEMBL2575
 Ki 5.08 5.08 8317.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 24.0 nM 7.62 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 97.0 nM 7.01 Inhibition of recombinant Dihydrofolate reductase from Leishmania major. 10543874
Dihydrofolate reductase Ki = 562.34 nM 6.25 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 562.34 nM 6.25 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 1130.0 nM 5.95 Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. 10543874
Trypanosoma brucei IC50 = 2000.0 nM 5.7 Inhibition of Trypanosoma brucei rhodesiense growth 10543874
Dihydrofolate reductase Ki = 2400.0 nM 5.62 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 5011.87 nM 5.3 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 8317.64 nM 5.08 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
7086836 10.1021/jm00347a007 L5178Y 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
3934385 10.1021/jm00150a026 Escherichia coli 2
7017146 10.1021/jm00137a012 Dihydrofolate reductase 2
10543874 10.1021/jm981130+ Mus musculus 2
11495588 10.1021/jm000226c Dihydrofolate reductase 1
10543874 10.1021/jm981130+ ADMET 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
10543874 10.1021/jm981130+ Trypanosoma brucei 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
10543874 10.1021/jm981130+ MRC5 1
7069722 10.1021/jm00346a020 Dihydrofolate reductase 1
10543874 10.1021/jm981130+ Leishmania infantum 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine