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Compound Detail

CHEMBL159040

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Nc1nc(N)c(-c2ccccc2)c(CCCO)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159040
Phase Preclinical
Structure Type MOL
InChI Key YZNAOFOUJPSQCR-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
1.23
ALogP
5
HBA
3
HBD
98.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.12

Activity Summary

Ki 4 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 7.23 6.87 58.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 58.5 nM 7.23 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 85.0 nM 7.07 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 121.0 nM 6.92 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 549.0 nM 6.26 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247

Literature References

PubMed DOI Target Context # Activities
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 7

Data from ChEMBL 36 via Core Engine