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Compound Detail

CHEMBL324775

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CCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324775
Phase Preclinical
Structure Type MOL
InChI Key XVRRLCDIHFGWQI-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.59
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N4O2
MW 344.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.09

Activity Summary

Ki 4 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.51 7.095 3.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 3.1 nM 8.51 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 103.5 nM 6.99 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 292.4 nM 6.53 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 445.1 nM 6.35 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