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Compound Detail

CHEMBL4762534

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Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762534
Phase Preclinical
Structure Type MOL
InChI Key FFEPHCHAWQYJQR-WDBMUBOCSA-N
Parent Compound CHEMBL4803147
Active Moiety CHEMBL4803147
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

623.7
MW (Da)
5.21
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33Cl2F2N7O3
MW 696.59
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.14

Activity Summary

IC50 5 meas. best 4.6
Ki 4 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 6.33 6.33 470.0 1
Unchecked
CHEMBL612545
 Ki 5.52 5.2767 3000.0 3
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 4.6 4.6 25000.0 2
SW480
CHEMBL612544
 IC50 4.39 4.39 41000.0 1
HCT-116
CHEMBL394
 IC50 4.26 4.26 55000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.14 4.14 73000.0 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 = 470.0 nM 6.33 Inhibition of protein interaction between C-terminal 6x-histidine tagged full-le... 29566337
Unchecked Ki = 3000.0 nM 5.52 Inhibition of protein interaction between beta-catenin D145A mutant (unknown ori... 29566337
Unchecked Ki = 4100.0 nM 5.39 Inhibition of protein interaction between beta-catenin K181A mutant (unknown ori... 29566337
Unchecked Ki = 12000.0 nM 4.92 Inhibition of protein interaction between beta-catenin D145A/E155A mutant (unkno... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 25000.0 nM 4.6 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 25000.0 nM 4.6 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
SW480 IC50 = 41000.0 nM 4.39 Cytotoxicity in human SW480 cells assessed as reduction in cell viability incuba... 29566337
HCT-116 IC50 = 55000.0 nM 4.26 Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... 29566337
MDA-MB-231 IC50 = 73000.0 nM 4.14 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... 29566337

Literature References

PubMed DOI Target Context # Activities
29566337 10.1021/acs.jmedchem.8b00068 beta-catenin-B-cell lymphoma 9 protein complex 21
29566337 10.1021/acs.jmedchem.8b00068 Unchecked 10
29566337 10.1021/acs.jmedchem.8b00068 ADMET 3
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