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Compound Detail

CHEMBL568799

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CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568799
Phase Preclinical
Structure Type MOL
InChI Key UFDQFCNUXSHUFA-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.98
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.41
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 C24H22FN5O
MW 415.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

IC50 10 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TCF4/beta-catenin
CHEMBL3038511
 IC50 6.95 6.89 113.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.38 6.158 415.0 5
DLD-1
CHEMBL614285
 IC50 6.21 6.21 620.0 1
HT-29
CHEMBL384
 IC50 6.12 6.12 767.0 1
LoVo
CHEMBL614721
 IC50 6.12 6.12 750.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TCF4/beta-catenin IC50 = 113.0 nM 6.95 Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 b... -
TCF4/beta-catenin IC50 = 148.0 nM 6.83 Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 b... -
NON-PROTEIN TARGET IC50 = 415.0 nM 6.38 Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf... 20025292
NON-PROTEIN TARGET IC50 = 447.0 nM 6.35 Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf... 20025292
NON-PROTEIN TARGET IC50 = 469.0 nM 6.33 Growth inhibition of human Tcf22C11 cells transiently transfected with pGL3-Tcf4... 20025292
DLD-1 IC50 = 620.0 nM 6.21 Growth inhibition of human DLD1 cells after 3 days by luminescent cell viability... 20025292
HT-29 IC50 = 767.0 nM 6.12 Growth inhibition of human HT-29 cells after 3 days by luminescent cell viabilit... 20025292
LoVo IC50 = 750.0 nM 6.12 Growth inhibition of human LoVo cells after 3 days by luminescent cell viability... 20025292
NON-PROTEIN TARGET IC50 = 912.0 nM 6.04 Growth inhibition of rat RK3E cells expressing S33Y mutant beta-casein after 3 d... 20025292
NON-PROTEIN TARGET IC50 = 2021.0 nM 5.69 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 No relevant target 1
20025292 10.1021/jm901370m Liver microsomes 1
20025292 10.1021/jm901370m ADMET 1
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

Data from ChEMBL 36 via Core Engine