Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4474227

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474227
Phase Preclinical
Structure Type MOL
InChI Key YAPMPKPHXQZPED-LXTBHBSOSA-N
Parent Compound CHEMBL4596329
Active Moiety CHEMBL4596329
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

574.6
MW (Da)
5.57
ALogP
6
HBA
3
HBD
84.5
PSA (Ų)
0.26
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 C32H31Cl2F3N4O3
MW 647.53
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 5.52
Ki 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.52 5.52 3000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.44 4.745 3600.0 2
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.23 4.945 5900.0 2
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 5.06 4.57 8700.0 2
HCT-116
CHEMBL394
 IC50 5.06 5.06 8700.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 3000.0 nM 5.52 Cytotoxicity in human SW480 cells assessed as reduction in cell viability incuba... 29566337
MDA-MB-231 IC50 = 3600.0 nM 5.44 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 5900.0 nM 5.23 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
HCT-116 IC50 = 8700.0 nM 5.06 Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... 29566337
beta-catenin-B-cell lymphoma 9 protein complex Ki = 8700.0 nM 5.06 Inhibition of protein interaction between C-terminal 6x-histidine tagged full-le... 29566337
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 22000.0 nM 4.66 Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... 29566337
A549 IC50 = 26000.0 nM 4.58 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29566337
beta-catenin-B-cell lymphoma 9 protein complex Ki = 84200.0 nM 4.08 Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) ... -
MDA-MB-231 IC50 = 89800.0 nM 4.05 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... -

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 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