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Compound Detail

CHEMBL326989

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CCCOc1ccc(Cc2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326989
Phase Preclinical
Structure Type MOL
InChI Key BRKLJPVCTPAPFG-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.02
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.86
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 C14H18N4O
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.51

Activity Summary

Ki 8 meas. best 8.19
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Ki 8.19 6.7125 6.4 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 7.82 6.5675 15.1 4
Trypanosoma brucei
CHEMBL612849
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 6.4 nM 8.19 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 15.1 nM 7.82 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 211.5 nM 6.67 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Dihydrofolate reductase Ki = 230.0 nM 6.64 Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. 10543874
Dihydrofolate reductase Ki = 330.0 nM 6.48 Inhibition of recombinant Dihydrofolate reductase from Leishmania major. 10543874
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1091.3 nM 5.96 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1518.0 nM 5.82 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R ... 14711307
Dihydrofolate reductase Ki = 2900.0 nM 5.54 Inhibition of recombinant Dihydrofolate reductase from humans. 10543874
Trypanosoma brucei IC50 = 10000.0 nM 5.0 Inhibition of Trypanosoma brucei rhodesiense growth 10543874

Literature References

PubMed DOI Target Context # Activities
14711307 10.1021/jm0303352 Bifunctional dihydrofolate reductase-thymidylate synthase 8
10543874 10.1021/jm981130+ Dihydrofolate reductase 4
10543874 10.1021/jm981130+ Trypanosoma cruzi 4
10543874 10.1021/jm981130+ Leishmania infantum 1
10543874 10.1021/jm981130+ MRC5 1
10543874 10.1021/jm981130+ Trypanosoma brucei 1
10543874 10.1021/jm981130+ ADMET 1

Data from ChEMBL 36 via Core Engine