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Compound Detail

CHEMBL5187855

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CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccnc5[nH]ccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187855
Phase Preclinical
Structure Type MOL
InChI Key VSHUCAXTGXIPAA-LNLSOMNWSA-N
Parent Compound CHEMBL5222026
Active Moiety CHEMBL5222026
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
5.23
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H45ClN6O3
MW 657.26
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 5.66
Ki 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 5.75 5.75 1800.0 1
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.66 5.66 2200.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.26 5.26 5500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.19 5.19 6500.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7700.0 1
SW480
CHEMBL612544
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1
MCF-10A
CHEMBL614321
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
beta-catenin-B-cell lymphoma 9 protein complex Ki = 1800.0 nM 5.75 Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... 35586435
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 2200.0 nM 5.66 Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... 35586435
MDA-MB-468 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35586435
MDA-MB-231 IC50 = 6500.0 nM 5.19 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35586435
HCT-116 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35586435
SW480 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35586435
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Wnt/beta-catenin transactivation signalling in human SW480 cells b... 35586435
MCF-10A IC50 = 29000.0 nM 4.54 Antiproliferative activity against human MCF-10A cells assessed as inhibition of... 35586435

Literature References

PubMed DOI Target Context # Activities
35586435 10.1021/acsmedchemlett.2c00068 beta-catenin-B-cell lymphoma 9 protein complex 2
35586435 10.1021/acsmedchemlett.2c00068 Unchecked 2
35586435 10.1021/acsmedchemlett.2c00068 SW480 1
35586435 10.1021/acsmedchemlett.2c00068 HCT-116 1
35586435 10.1021/acsmedchemlett.2c00068 MDA-MB-231 1
35586435 10.1021/acsmedchemlett.2c00068 MDA-MB-468 1
35586435 10.1021/acsmedchemlett.2c00068 MCF-10A 1

Data from ChEMBL 36 via Core Engine