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Compound Detail

CHEMBL2323033

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COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323033
Phase Preclinical
Structure Type MOL
InChI Key DGAZLNHJYDOWLG-QWRGUYRKSA-N
9
Targets
26
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

534.5
MW (Da)
2.90
ALogP
10
HBA
4
HBD
152.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H26O10
MW 534.52
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness 1.04

Activity Summary

Ki 17 meas. best 5.23
IC50 9 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.92 5.92 1200.0 1
HT-29
CHEMBL384
 IC50 5.75 5.75 1800.0 1
SW480
CHEMBL612544
 IC50 5.26 5.26 5500.0 1
TCF4/beta-catenin
CHEMBL3038511
 Ki 5.23 4.8375 5870.0 4
Catenin beta-1
CHEMBL5866
 Ki 5.23 4.604 5900.0 5
Adenomatous polyposis coli protein/Transcription factor 7-like 2
CHEMBL3885511
 Ki 5.08 4.64 8300.0 2
Unchecked
CHEMBL612545
 Ki 5.08 4.7625 8310.0 4
TCF4-CTNNB1 complex
CHEMBL3885541
 IC50 5.06 5.02 8700.0 3
Cadherin-1/Transcription factor 7-like 2
CHEMBL3885533
 Ki 4.92 4.885 12000.0 2
Catenin beta-1
CHEMBL5866
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... 25985283
HT-29 IC50 = 1800.0 nM 5.75 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth aft... 25985283
SW480 IC50 = 5500.0 nM 5.26 Cytotoxicity against human SW480 cells assessed as inhibition of cell growth aft... 25985283
TCF4/beta-catenin Ki = 5900.0 nM 5.23 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay 24900664
Catenin beta-1 Ki = 5900.0 nM 5.23 Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-t... 25985283
TCF4/beta-catenin Ki = 5870.0 nM 5.23 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -
Adenomatous polyposis coli protein/Transcription factor 7-like 2 Ki = 8300.0 nM 5.08 Inhibition of human beta-casein/APC-R3 interaction after 1 hr by alphascreen ass... 24900664
Unchecked Ki = 8310.0 nM 5.08 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -
TCF4-CTNNB1 complex IC50 = 8700.0 nM 5.06 Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protei... 36183504
TCF4-CTNNB1 complex IC50 = 10000.0 nM 5.0 Inhibition of beta catenin/recombinant GST tagged Tcf4 protein protein interacti... 35581674
TCF4-CTNNB1 complex IC50 = 10000.0 nM 5.0 Inhibition of beta-Catenin/GST-tagged TCF4 protein-protein interaction in human ... 36183504
Unchecked Ki = 11670.0 nM 4.93 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -
Cadherin-1/Transcription factor 7-like 2 Ki = 12000.0 nM 4.92 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by alphascreen... 24900664
Cadherin-1/Transcription factor 7-like 2 Ki = 14000.0 nM 4.85 Inhibition of human beta-casein/E-cadherin interaction after 1 hr by fluorescenc... 24900664
Unchecked Ki = 14390.0 nM 4.84 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
Catenin beta-1 Ki = 35560.0 nM 4.45 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
TCF4/beta-catenin Ki = 35560.0 nM 4.45 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
Catenin beta-1 Ki = 35560.0 nM 4.45 Fluorescence Polarization (FP) Assay: Experiments were performed in 96-well Micr... -
Catenin beta-1 Ki = 35560.0 nM 4.45 AlphaScreen Assay: Experiments were performed in white opaque 384-well plates fr... -
TCF4/beta-catenin Ki = 36000.0 nM 4.44 Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence pola... 24900664

Literature References

PubMed DOI Target Context # Activities
25985283 10.1021/acs.jmedchem.5b00223 Catenin beta-1 5
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
36183504 10.1016/j.ejmech.2022.114789 TCF4-CTNNB1 complex 2
23566764 10.1016/j.bmc.2013.02.050 Catenin beta-1 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 TCF4-CTNNB1 complex 1
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 1

Data from ChEMBL 36 via Core Engine