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Compound Detail

CHEMBL30937

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CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30937
Phase Preclinical
Structure Type MOL
InChI Key CIFOWUCVXDSKSU-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.58
ALogP
5
HBA
2
HBD
87.0
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 C18H26N4O
MW 314.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

Ki 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 7.75 6.495 17.8 4
Dihydrofolate reductase
CHEMBL4888
 Ki 6.1 6.1 794.3 1
Dihydrofolate reductase
CHEMBL1809
 Ki 5.6 5.6 2511.9 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.38 5.38 4168.7 1
Dihydrofolate reductase
CHEMBL2575
 Ki 4.73 4.73 18620.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 17.8 nM 7.75 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 196.3 nM 6.71 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Dihydrofolate reductase Ki = 794.33 nM 6.1 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1380.0 nM 5.86 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R ... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2208.4 nM 5.66 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 14711307
Dihydrofolate reductase Ki = 2511.89 nM 5.6 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 4168.69 nM 5.38 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 18620.87 nM 4.73 Inhibitory activity against chicken liver dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
14711307 10.1021/jm0303352 Bifunctional dihydrofolate reductase-thymidylate synthase 8
7086836 10.1021/jm00347a007 L5178Y 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
11495588 10.1021/jm000226c Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
7069722 10.1021/jm00346a020 Dihydrofolate reductase 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine