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Compound Detail

CHEMBL4782234

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Cl.Cl.Fc1ccc(-c2cc(-c3cnc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4c3)ccc2O[C@H]2CCNC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782234
Phase Preclinical
Structure Type MOL
InChI Key VUTWFLJLRXLDDV-QLBXQKMFSA-N
Parent Compound CHEMBL4803456
Active Moiety CHEMBL4803456
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

581.6
MW (Da)
7.13
ALogP
5
HBA
2
HBD
55.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H32Cl2F3N3O2
MW 654.56
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.57

Activity Summary

IC50 6 meas. best 5.77
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.77 5.77 1700.0 1
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 5.66 5.66 2200.0 1
HCT-116
CHEMBL394
 IC50 5.66 5.66 2200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.51 5.51 3100.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7500.0 1
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.1 4.975 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 1700.0 nM 5.77 Cytotoxicity in human SW480 cells assessed as reduction in cell viability incuba... 29566337
HCT-116 IC50 = 2200.0 nM 5.66 Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... 29566337
beta-catenin-B-cell lymphoma 9 protein complex Ki = 2200.0 nM 5.66 Inhibition of protein interaction between C-terminal 6x-histidine tagged full-le... 29566337
MDA-MB-231 IC50 = 3100.0 nM 5.51 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... 29566337
A549 IC50 = 7500.0 nM 5.12 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 7900.0 nM 5.1 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 14000.0 nM 4.85 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337

Literature References

PubMed DOI Target Context # Activities
29566337 10.1021/acs.jmedchem.8b00068 beta-catenin-B-cell lymphoma 9 protein complex 5
29566337 10.1021/acs.jmedchem.8b00068 SW480 1
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