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Compound Detail

CHEMBL118652

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COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118652
Phase Preclinical
Structure Type MOL
InChI Key JPRNWMXRFQENNV-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.50
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O4
MW 438.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.41

Activity Summary

Ki 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.74 6.895 1.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1.8 nM 8.74 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 153.5 nM 6.81 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 424.8 nM 6.37 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2191.7 nM 5.66 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