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

CHEMBL419087

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
Cc1nc(N)c2nc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419087
Phase Preclinical
Structure Type MOL
InChI Key GVJOIYLIHIQUPQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
0.99
ALogP
9
HBA
4
HBD
184.5
PSA (Ų)
0.36
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 C21H23N7O5
MW 453.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 220.0 nM 6.66 Compound was evaluated for cell growth inhibition of murine (L1210) leukemic cel... 1992122
Unchecked IC50 = 330.0 nM 6.48 Compound was evaluated for cell growth inhibition of human (WI-L2) leukemic cell... 1992122

Literature References

PubMed DOI Target Context # Activities
1992122 10.1021/jm00105a036 Dihydrofolate reductase 1
1992122 10.1021/jm00105a036 L1210 1
1992122 10.1021/jm00105a036 Unchecked 1

Data from ChEMBL 36 via Core Engine