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Compound Detail

CHEMBL2323029

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O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323029
Phase Preclinical
Structure Type MOL
InChI Key HWARRBNHGPIIKB-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

395.2
MW (Da)
5.97
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12Cl2N2O2
MW 395.25
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

Ki 8 meas. best 5.06
IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TCF4/beta-catenin
CHEMBL3038511
 Ki 5.06 4.975 8800.0 2
Catenin beta-1
CHEMBL5866
 Ki 5.06 4.975 8800.0 2
HCT-116
CHEMBL394
 IC50 4.66 4.66 22000.0 1
Cadherin-1/Transcription factor 7-like 2
CHEMBL3885533
 Ki 4.55 4.42 28000.0 2
SW480
CHEMBL612544
 IC50 4.42 4.42 38000.0 1
HT-29
CHEMBL384
 IC50 4.39 4.39 41000.0 1
Adenomatous polyposis coli protein/Transcription factor 7-like 2
CHEMBL3885511
 Ki 4.16 4.155 69000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TCF4/beta-catenin Ki = 8800.0 nM 5.06 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence pola... 24900664
Catenin beta-1 Ki = 8800.0 nM 5.06 Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluor... 25985283
TCF4/beta-catenin Ki = 13000.0 nM 4.89 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay 24900664
Catenin beta-1 Ki = 13000.0 nM 4.89 Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... 25985283
HCT-116 IC50 = 22000.0 nM 4.66 Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... 25985283
Cadherin-1/Transcription factor 7-like 2 Ki = 28000.0 nM 4.55 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by alphascreen... 24900664
SW480 IC50 = 38000.0 nM 4.42 Cytotoxicity against human SW480 cells assessed as inhibition of cell growth aft... 25985283
HT-29 IC50 = 41000.0 nM 4.39 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth aft... 25985283
Cadherin-1/Transcription factor 7-like 2 Ki = 51000.0 nM 4.29 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by fluorescenc... 24900664
Adenomatous polyposis coli protein/Transcription factor 7-like 2 Ki = 69000.0 nM 4.16 Inhibition of human beta-casein/APC-R3 interaction after 1 hr by fluorescence po... 24900664
Adenomatous polyposis coli protein/Transcription factor 7-like 2 Ki = 71000.0 nM 4.15 Inhibition of human beta-casein/APC-R3 interaction after 1 hr by alphascreen ass... 24900664

Literature References

PubMed DOI Target Context # Activities
24900664 10.1021/ml300367f Unchecked 4
24900664 10.1021/ml300367f Adenomatous polyposis coli protein/Transcription factor 7-like 2 2
24900664 10.1021/ml300367f Cadherin-1/Transcription factor 7-like 2 2
24900664 10.1021/ml300367f TCF4/beta-catenin 2
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 2
25985283 10.1021/acs.jmedchem.5b00223 Unchecked 1
25985283 10.1021/acs.jmedchem.5b00223 SW480 1
25985283 10.1021/acs.jmedchem.5b00223 HCT-116 1
25985283 10.1021/acs.jmedchem.5b00223 HT-29 1
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 1

Data from ChEMBL 36 via Core Engine