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

CHEMBL69016

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
Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69016
Phase Preclinical
Structure Type MOL
InChI Key VZPGIYJALNDTGL-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
1.33
ALogP
8
HBA
5
HBD
194.4
PSA (Ų)
0.32
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 C22H24N6O5
MW 452.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 7.64
Ki 1 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 10.55 10.55 0.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 7.64 7.64 23.0 1
L1210
CHEMBL386
 IC50 7.63 7.025 23.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.48 6.48 334.0 1
Thymidylate synthase
CHEMBL5328
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.0283 nM 10.55 Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 c... 3184124
Dihydrofolate reductase IC50 = 23.0 nM 7.64 Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus ca... 3184124
L1210 IC50 = 23.2 nM 7.63 Evaluated for cell growth inhibition of L1210 cells in cultures 3184124
NON-PROTEIN TARGET IC50 = 334.0 nM 6.48 Concentration required to inhibit the growth of chang liver cells. 9022805
L1210 IC50 = 379.0 nM 6.42 Concentration required to inhibit the growth of L1210 cells. 9022805
Thymidylate synthase IC50 = 2900.0 nM 5.54 Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei 3184124

Literature References

PubMed DOI Target Context # Activities
9022805 10.1021/jm950553y Mus musculus 24
3184124 10.1021/jm00119a018 L1210 3
3184124 10.1021/jm00119a018 Dihydrofolate reductase 2
3184124 10.1021/jm00119a018 Thymidylate synthase 1
9022805 10.1021/jm950553y L1210 1
9022805 10.1021/jm950553y NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine