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

CHEMBL42109

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
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(C(=O)O)cc4)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42109
Phase Preclinical
Structure Type MOL
InChI Key LTJHIHURMUQJIC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.6
MW (Da)
1.29
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N9O6
MW 573.57
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.52

Activity Summary

IC50 3 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.26 7.26 55.0 1
SCC-25
CHEMBL614901
 IC50 7.14 7.14 72.0 1
A549
CHEMBL392
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 55.0 nM 7.26 Growth inhibition of CCRF-CEM human leukemic lymphoblasts 10780919
SCC-25 IC50 = 72.0 nM 7.14 In vitro antitumor activity against SCC25 human head and neck squamous carcinoma... 9022795
A549 IC50 = 3300.0 nM 5.48 In vitro antitumor activity against A549 human non-small lung carcinoma cells co... 9022795

Literature References

PubMed DOI Target Context # Activities
10780919 10.1021/jm990630f CCRF-CEM 1
9022795 10.1021/jm9606453 Dihydrofolate reductase 1
9022795 10.1021/jm9606453 A549 1
9022795 10.1021/jm9606453 SCC-25 1

Data from ChEMBL 36 via Core Engine