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Compound Detail

CHEMBL3819506

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Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819506
Phase Preclinical
Structure Type MOL
InChI Key KTKFYLCCPOUIDU-ZXVJYWQYSA-N
Parent Compound CHEMBL3819721
Active Moiety CHEMBL3819721
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

563.7
MW (Da)
3.62
ALogP
6
HBA
2
HBD
77.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44Cl2FN5O3
MW 636.64
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 5.25
Ki 5 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 5.28 5.28 5200.0 1
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.25 5.25 5600.0 1
SW480
CHEMBL612544
 IC50 4.66 4.66 22000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.62 4.62 24000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.58 4.58 26000.0 1
Unchecked
CHEMBL612545
 Ki 4.54 4.41 29000.0 3

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 = 5200.0 nM 5.28 Competitive inhibition of wild type beta-catenin (unknown origin) expressed in E... 27190602
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 5600.0 nM 5.25 Competitive inhibition of wild type beta-catenin (unknown origin) expressed in E... 27190602
SW480 IC50 = 22000.0 nM 4.66 Cytotoxicity against Wnt-activated human SW480 cells assessed as reduction in ce... 27190602
MDA-MB-231 IC50 = 24000.0 nM 4.62 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTS as... 27935314
NON-PROTEIN TARGET IC50 = 26000.0 nM 4.58 Cytotoxicity against Wnt-activated human HCT116 cells assessed as reduction in c... 27190602
Unchecked Ki = 29000.0 nM 4.54 Competitive inhibition of N-terminally fluorescein-labeled human BCL9 (350 to 37... 27190602
Unchecked Ki = 39000.0 nM 4.41 Competitive inhibition of N-terminally fluorescein-labeled human BCL9 (350 to 37... 27190602
Unchecked Ki = 53000.0 nM 4.28 Competitive inhibition of N-terminally fluorescein-labeled human BCL9 (350 to 37... 27190602

Literature References

PubMed DOI Target Context # Activities
27935314 10.1021/acs.jmedchem.6b00923 ADMET 16
27935314 10.1021/acs.jmedchem.6b00923 No relevant target 9
27190602 10.1021/acsmedchemlett.5b00284 Unchecked 6
27190602 10.1021/acsmedchemlett.5b00284 A549 3
27190602 10.1021/acsmedchemlett.5b00284 beta-catenin-B-cell lymphoma 9 protein complex 2
27190602 10.1021/acsmedchemlett.5b00284 Cadherin-1/Transcription factor 7-like 2 2
27190602 10.1021/acsmedchemlett.5b00284 Catenin beta-1 2
27190602 10.1021/acsmedchemlett.5b00284 ADMET 2
27190602 10.1021/acsmedchemlett.5b00284 SW480 1
27190602 10.1021/acsmedchemlett.5b00284 NON-PROTEIN TARGET 1
27190602 10.1021/acsmedchemlett.5b00284 HEK293 1
27935314 10.1021/acs.jmedchem.6b00923 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine