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Compound Detail

CHEMBL118202

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CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118202
Phase Preclinical
Structure Type MOL
InChI Key XOBIEFLAIPTPBM-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.89
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.54

Activity Summary

Ki 4 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.64 7.125 2.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2.3 nM 8.64 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 46.9 nM 7.33 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 313.7 nM 6.5 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 937.4 nM 6.03 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R ... 14711307

Literature References

PubMed DOI Target Context # Activities
14711307 10.1021/jm0303352 Bifunctional dihydrofolate reductase-thymidylate synthase 8

Data from ChEMBL 36 via Core Engine