Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL280864

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280864
Phase Preclinical
Structure Type MOL
InChI Key WNGBWNCQSARWSJ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
0.12
ALogP
10
HBA
6
HBD
208.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N9O3
MW 425.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.41

Activity Summary

IC50 9 meas. best 7.14
Ki 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 IC50 7.14 7.14 72.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 7.14 7.14 72.0 2
Folylpolyglutamate synthase, mitochondrial
CHEMBL2890
 Ki 6.82 6.82 150.0 1
Unchecked
CHEMBL612545
 Ki 6.82 6.82 150.0 1
L1210
CHEMBL386
 IC50 5.89 5.89 1300.0 3
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1
L1210 ( R81)
CHEMBL614710
 IC50 4.5 4.5 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Compound was tested for its ability to inhibit purified dihydrofolate reductase(... 2871191
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphobla... 2016722
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells 3385730
Folylpolyglutamate synthase, mitochondrial Ki = 150.0 nM 6.82 Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from... 2871191
Unchecked Ki = 150.0 nM 6.82 Inhibition of FPGS from mouse liver in the presence of folic acid 3385730
L1210 IC50 = 1300.0 nM 5.89 Compound was tested for its ability to inhibit growth of L1210 mouse leukemia ce... 2871191
L1210 IC50 = 1300.0 nM 5.89 Inhibitory activity against growth of L1210 murine leukemic cells 2016722
L1210 IC50 = 1300.0 nM 5.89 Inhibitory concentration against growth of L1210 cell line 3385730
Unchecked IC50 = 2600.0 nM 5.58 Inhibitory activity against growth of WI-L2 murine leukemic cells 2016722
L1210 ( R81) IC50 = 32000.0 nM 4.5 Compound was tested for its ability to inhibit growth of L1210/R81 cells 2871191
L1210 ( R81) IC50 = 32000.0 nM 4.5 Inhibitory concentration against growth of L1210/R81 cell line 3385730

Literature References

PubMed DOI Target Context # Activities
2871191 10.1021/jm00155a012 Dihydrofolate reductase 1
2871191 10.1021/jm00155a012 Folylpolyglutamate synthase, mitochondrial 1
2871191 10.1021/jm00155a012 L1210 1
2871191 10.1021/jm00155a012 L1210 ( R81) 1
2016722 10.1021/jm00108a032 Dihydrofolate reductase 1
2016722 10.1021/jm00108a032 L1210 1
2016722 10.1021/jm00108a032 Unchecked 1
3385730 10.1021/jm00402a013 Dihydrofolate reductase 1
3385730 10.1021/jm00402a013 Unchecked 1
3385730 10.1021/jm00402a013 L1210 1
3385730 10.1021/jm00402a013 L1210 ( R81) 1

Data from ChEMBL 36 via Core Engine