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Compound Detail

CHEMBL569919

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CNc1nc(NCc2ccc(-c3ccccc3C(=O)OC)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569919
Phase Preclinical
Structure Type MOL
InChI Key YRYOXLMVSKUYKY-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.74
ALogP
6
HBA
2
HBD
76.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O2
MW 398.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 9 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.42 6.102 385.0 5
HT-29
CHEMBL384
 IC50 6.23 6.23 594.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.22 6.22 600.0 1
LoVo
CHEMBL614721
 IC50 6.07 6.07 850.0 1
DLD-1
CHEMBL614285
 IC50 5.96 5.96 1086.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 385.0 nM 6.42 Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf... 20025292
NON-PROTEIN TARGET IC50 = 455.0 nM 6.34 Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf... 20025292
NON-PROTEIN TARGET IC50 = 561.0 nM 6.25 Growth inhibition of human Tcf22C11 cells transiently transfected with pGL3-Tcf4... 20025292
HT-29 IC50 = 594.0 nM 6.23 Growth inhibition of human HT-29 cells after 3 days by luminescent cell viabilit... 20025292
Molecular identity unknown IC50 = 600.0 nM 6.22 Inhibition of Beta casein/Tcf-4 pathway in human Tcf22C11 cell assessed as inhib... 19640711
LoVo IC50 = 850.0 nM 6.07 Growth inhibition of human LoVo cells after 3 days by luminescent cell viability... 20025292
NON-PROTEIN TARGET IC50 = 1037.0 nM 5.98 Growth inhibition of rat RK3E cells expressing S33Y mutant beta-casein after 3 d... 20025292
DLD-1 IC50 = 1086.0 nM 5.96 Growth inhibition of human DLD1 cells after 3 days by luminescent cell viability... 20025292
NON-PROTEIN TARGET IC50 = 3036.0 nM 5.52 Growth inhibition of rat RK3E cells expressing K-rasG12V after 3 days by cell di... 20025292

Literature References

PubMed DOI Target Context # Activities
20025292 10.1021/jm901370m NON-PROTEIN TARGET 6
20025292 10.1021/jm901370m HT-29 1
20025292 10.1021/jm901370m DLD-1 1
20025292 10.1021/jm901370m LoVo 1
20025292 10.1021/jm901370m Unchecked 1
19640711 10.1016/j.bmcl.2009.07.070 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine