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Compound Detail

CHEMBL285209

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CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285209
Phase Preclinical
Structure Type MOL
InChI Key ARHDQCNCQPWFCT-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.58
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N4O
MW 314.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

Ki 8 meas. best 6.88
IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Ki 6.88 6.4075 131.0 4
Dihydrofolate reductase
CHEMBL1809
 Ki 6.39 6.39 407.4 1
Dihydrofolate reductase
CHEMBL4888
 Ki 6.39 6.39 407.4 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.6 5.6 2511.9 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.3 5.3 5000.0 1
Dihydrofolate reductase
CHEMBL2575
 Ki 4.79 4.79 16218.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 131.0 nM 6.88 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 221.0 nM 6.66 Inhibition of recombinant Dihydrofolate reductase from Leishmania major. 10543874
Dihydrofolate reductase Ki = 407.38 nM 6.39 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 407.38 nM 6.39 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 620.0 nM 6.21 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Dihydrofolate reductase Ki = 1330.0 nM 5.88 Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. 10543874
Dihydrofolate reductase Ki = 2511.89 nM 5.6 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Trypanosoma brucei IC50 = 5000.0 nM 5.3 Inhibition of Trypanosoma brucei rhodesiense growth 10543874
Dihydrofolate reductase Ki = 16218.1 nM 4.79 Inhibitory activity against chicken liver dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
10543874 10.1021/jm981130+ Trypanosoma cruzi 5
10543874 10.1021/jm981130+ Dihydrofolate reductase 4
7069722 10.1021/jm00346a020 Dihydrofolate reductase 4
7086836 10.1021/jm00347a007 L5178Y 2
3934385 10.1021/jm00150a026 Escherichia coli 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
10543874 10.1021/jm981130+ Leishmania infantum 1
10543874 10.1021/jm981130+ MRC5 1
10543874 10.1021/jm981130+ Trypanosoma brucei 1
11495588 10.1021/jm000226c Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine