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Compound Detail

CHEMBL4846565

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CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846565
Phase Preclinical
Structure Type MOL
InChI Key PQRRIGABHUYXRQ-UFTMZEDQSA-N
Parent Compound CHEMBL5027966
Active Moiety CHEMBL5027966
8
Targets
22
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
4.07
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H43ClN6O3
MW 607.20
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.69

Activity Summary

IC50 18 meas. best 6.06
Ki 4 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 6.12 5.7633 760.0 3
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 6.06 5.7625 870.0 4
Unchecked
CHEMBL612545
 IC50 5.2 5.18 6300.0 2
MDA-MB-468
CHEMBL614335
 IC50 5.02 5.02 9600.0 2
Catenin beta-1
CHEMBL5866
 IC50 4.96 4.96 11000.0 1
SW480
CHEMBL612544
 IC50 4.62 4.62 24000.0 2
MDA-MB-231
CHEMBL400
 IC50 4.55 4.55 28000.0 2
HCT-116
CHEMBL394
 IC50 4.12 4.12 76000.0 2
MCF-10A
CHEMBL614321
 IC50 4.04 4.04 92000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 405.23 ng.hr.mL-1 Mus musculus
AUC 6683.37 ng.hr.mL-1 Mus musculus
CL 44.2 mL.min-1.kg-1 Mus musculus
CL 51.1 mL.min-1.kg-1 Mus musculus
Cmax 790.0 nM Mus musculus
Cmax 3210.0 nM Mus musculus
F 83.0 % Mus musculus
T1/2 0.64 hr Homo sapiens
T1/2 0.3 hr Homo sapiens
T1/2 3.51 hr Mus musculus
T1/2 3.07 hr Mus musculus
Vd 8.0 L.kg-1 Mus musculus

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 = 760.0 nM 6.12 Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... 35586435
beta-catenin-B-cell lymphoma 9 protein complex Ki = 760.0 nM 6.12 Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown ... 34382808
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 870.0 nM 6.06 Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... 35586435
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 870.0 nM 6.06 Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown ... 34382808
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 1200.0 nM 5.92 Competitive inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residue... 34382808
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of Wnt/beta-catenin transactivation signalling in Wnt3a stimulated hu... 34382808
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of Wnt/beta-catenin transactivation signalling in human SW480 cells m... 34382808
beta-catenin-B-cell lymphoma 9 protein complex Ki = 8900.0 nM 5.05 Inhibition of C-terminal 6-His-tagged beta-catenin R1C domain (138 to 781 residu... 34382808
MDA-MB-468 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35586435
MDA-MB-468 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human MDA-MB-468 cells assessed as cell growt... 34382808
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 9800.0 nM 5.01 Inhibition of C-terminal 6-His-tagged beta-catenin R1C domain (138 to 781 residu... 34382808
Catenin beta-1 IC50 = 11000.0 nM 4.96 Inhibition of beta-catenin (unknown origin) transfected in HEK293 cells cotransf... 34382808
SW480 IC50 = 24000.0 nM 4.62 Antiproliferative activity against human SW480 cells assessed as cell growth inh... 34382808
SW480 IC50 = 24000.0 nM 4.62 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35586435
MDA-MB-231 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 34382808
MDA-MB-231 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35586435
HCT-116 IC50 = 76000.0 nM 4.12 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 34382808
HCT-116 IC50 = 76000.0 nM 4.12 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35586435
MCF-10A IC50 = 92000.0 nM 4.04 Cytotoxicity against human MCF-10A cells assessed as cell growth inhibition meas... 34382808
MCF-10A IC50 = 92000.0 nM 4.04 Antiproliferative activity against human MCF-10A cells assessed as inhibition of... 35586435

Literature References

PubMed DOI Target Context # Activities
34382808 10.1021/acs.jmedchem.1c00742 Unchecked 39
34382808 10.1021/acs.jmedchem.1c00742 MDA-MB-231 17
34382808 10.1021/acs.jmedchem.1c00742 ADMET 15
34382808 10.1021/acs.jmedchem.1c00742 MDA-MB-468 10
34382808 10.1021/acs.jmedchem.1c00742 MCF-10A 7
34382808 10.1021/acs.jmedchem.1c00742 beta-catenin-B-cell lymphoma 9 protein complex 6
34382808 10.1021/acs.jmedchem.1c00742 Catenin beta-1 6
34382808 10.1021/acs.jmedchem.1c00742 No relevant target 4
34382808 10.1021/acs.jmedchem.1c00742 Catenin beta-1/Cadherin-1 3
35586435 10.1021/acsmedchemlett.2c00068 beta-catenin-B-cell lymphoma 9 protein complex 2
34382808 10.1021/acs.jmedchem.1c00742 HCT-116 1
34382808 10.1021/acs.jmedchem.1c00742 SW480 1
35586435 10.1021/acsmedchemlett.2c00068 SW480 1
35586435 10.1021/acsmedchemlett.2c00068 HCT-116 1
35586435 10.1021/acsmedchemlett.2c00068 MDA-MB-231 1
35586435 10.1021/acsmedchemlett.2c00068 MDA-MB-468 1
35586435 10.1021/acsmedchemlett.2c00068 MCF-10A 1
35586435 10.1021/acsmedchemlett.2c00068 Cytochrome P450 1A2 1
35586435 10.1021/acsmedchemlett.2c00068 Cytochrome P450 2C9 1
35586435 10.1021/acsmedchemlett.2c00068 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine