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Compound Detail

CHEMBL4583576

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Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583576
Phase Preclinical
Structure Type MOL
InChI Key RQBDYYJQGOGHRD-GDUXWEAWSA-N
Parent Compound CHEMBL4595139
Active Moiety CHEMBL4595139
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
7.11
ALogP
6
HBA
3
HBD
71.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H34Cl2FN3O3S
MW 666.65
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.85

Activity Summary

IC50 7 meas. best 5.92
Ki 5 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.92 5.565 1200.0 2
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 5.89 5.455 1300.0 2
Unchecked
CHEMBL612545
 Ki 5.77 5.3567 1700.0 3
SW480
CHEMBL612544
 IC50 5.7 5.7 2000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.55 5.27 2800.0 2
HCT-116
CHEMBL394
 IC50 5.12 5.12 7500.0 1
A549
CHEMBL392
 IC50 5.03 5.03 9400.0 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 IC50 = 1200.0 nM 5.92 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
beta-catenin-B-cell lymphoma 9 protein complex Ki = 1300.0 nM 5.89 Inhibition of protein interaction between C-terminal 6x-histidine tagged full-le... 29566337
Unchecked Ki = 1700.0 nM 5.77 Inhibition of protein interaction between beta-catenin K181A mutant (unknown ori... 29566337
SW480 IC50 = 2000.0 nM 5.7 Cytotoxicity in human SW480 cells assessed as reduction in cell viability incuba... 29566337
MDA-MB-231 IC50 = 2800.0 nM 5.55 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... 29566337
Unchecked Ki = 4200.0 nM 5.38 Inhibition of protein interaction between beta-catenin D145A mutant (unknown ori... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 6200.0 nM 5.21 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
HCT-116 IC50 = 7500.0 nM 5.12 Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... 29566337
A549 IC50 = 9400.0 nM 5.03 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29566337
beta-catenin-B-cell lymphoma 9 protein complex Ki = 9500.0 nM 5.02 Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) ... -
MDA-MB-231 IC50 = 10200.0 nM 4.99 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... -
Unchecked Ki = 12000.0 nM 4.92 Inhibition of protein interaction between beta-catenin D145A/E155A mutant (unkno... 29566337

Literature References

PubMed DOI Target Context # Activities
29566337 10.1021/acs.jmedchem.8b00068 beta-catenin-B-cell lymphoma 9 protein complex 19
29566337 10.1021/acs.jmedchem.8b00068 Unchecked 7
29566337 10.1021/acs.jmedchem.8b00068 SW480 2
29566337 10.1021/acs.jmedchem.8b00068 HCT-116 1
29566337 10.1021/acs.jmedchem.8b00068 MDA-MB-231 1
29566337 10.1021/acs.jmedchem.8b00068 A549 1

Data from ChEMBL 36 via Core Engine