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Compound Detail

CHEMBL5173336

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CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cnc5[nH]ccc5c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173336
Phase Preclinical
Structure Type MOL
InChI Key DIQXSVIGXRCFGM-XXIQNXCHSA-N
Parent Compound CHEMBL5221686
Active Moiety CHEMBL5221686
7
Targets
8
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
5.23
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H45ClN6O3
MW 657.26
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 5.47
Ki 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 Ki 5.57 5.57 2700.0 1
beta-catenin-B-cell lymphoma 9 protein complex
CHEMBL3885525
 IC50 5.47 5.47 3400.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.3 5.3 5000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.2 5.2 6300.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1
HCT-116
CHEMBL394
 IC50 5.02 5.02 9500.0 1
SW480
CHEMBL612544
 IC50 4.85 4.85 14000.0 1
MCF-10A
CHEMBL614321
 IC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.42 hr Homo sapiens
T1/2 0.1933 hr 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 = 2700.0 nM 5.57 Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... 35586435
beta-catenin-B-cell lymphoma 9 protein complex IC50 = 3400.0 nM 5.47 Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... 35586435
MDA-MB-468 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35586435
MDA-MB-231 IC50 = 6300.0 nM 5.2 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35586435
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of Wnt/beta-catenin transactivation signalling in human SW480 cells b... 35586435
HCT-116 IC50 = 9500.0 nM 5.02 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35586435
SW480 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 35586435
MCF-10A IC50 = 36000.0 nM 4.44 Antiproliferative activity against human MCF-10A cells assessed as inhibition of... 35586435

Literature References

PubMed DOI Target Context # Activities
35586435 10.1021/acsmedchemlett.2c00068 Unchecked 18
35586435 10.1021/acsmedchemlett.2c00068 ADMET 4
35586435 10.1021/acsmedchemlett.2c00068 beta-catenin-B-cell lymphoma 9 protein complex 3
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
35586435 10.1021/acsmedchemlett.2c00068 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine