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Compound Detail

CHEMBL119189

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CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119189
Phase Preclinical
Structure Type MOL
InChI Key HXXIBONKYAMLRF-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.20
ALogP
6
HBA
2
HBD
96.3
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 C18H26N4O2
MW 330.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.34

Activity Summary

Ki 4 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.8 7.025 1.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1.6 nM 8.8 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 46.6 nM 7.33 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 901.7 nM 6.04 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R ... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1162.5 nM 5.93 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 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