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Compound Detail

CHEMBL569103

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CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569103
Phase Preclinical
Structure Type MOL
InChI Key PIROHBFQHMKAPE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
4.58
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.40
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 C22H19ClN6O
MW 418.89
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.69

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TCF4/beta-catenin
CHEMBL3038511
 IC50 6.22 6.19 596.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.22 6.076 596.0 5
HT-29
CHEMBL384
 IC50 5.86 5.86 1375.0 1
LoVo
CHEMBL614721
 IC50 5.85 5.85 1400.0 1
DLD-1
CHEMBL614285
 IC50 5.76 5.76 1739.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 596.0 nM 6.22 Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf... 20025292
TCF4/beta-catenin IC50 = 596.0 nM 6.22 Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 b... -
NON-PROTEIN TARGET IC50 = 648.0 nM 6.19 Growth inhibition of human Tcf 33.13 cells transiently transfected with pGL3-Tcf... 20025292
NON-PROTEIN TARGET IC50 = 690.0 nM 6.16 Growth inhibition of human Tcf22C11 cells transiently transfected with pGL3-Tcf4... 20025292
TCF4/beta-catenin IC50 = 690.0 nM 6.16 Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 b... -
NON-PROTEIN TARGET IC50 = 749.0 nM 6.13 Growth inhibition of rat RK3E cells expressing S33Y mutant beta-casein after 3 d... 20025292
HT-29 IC50 = 1375.0 nM 5.86 Growth inhibition of human HT-29 cells after 3 days by luminescent cell viabilit... 20025292
LoVo IC50 = 1400.0 nM 5.85 Growth inhibition of human LoVo cells after 3 days by luminescent cell viability... 20025292
DLD-1 IC50 = 1739.0 nM 5.76 Growth inhibition of human DLD1 cells after 3 days by luminescent cell viability... 20025292
NON-PROTEIN TARGET IC50 = 2096.0 nM 5.68 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