Compound Detail

CHEMBL5190548

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Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3C(C)C)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5190548
Phase	Preclinical
Structure Type	MOL
InChI Key	WIUNPTFJPZHEJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.9

MW (Da)

4.45

ALogP

HBA

HBD

96.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	8.43	8.43	3.7	1
MCF7 CHEMBL387	IC50	5.69	5.69	2040.0	1
MDA-MB-231 CHEMBL400	IC50	5.31	5.31	4860.0	1
BT-474 CHEMBL614529	IC50	4.89	4.89	13010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK4	IC50	=	3.7	nM	8.43	Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu ki...	35576702
MCF7	IC50	=	2040.0	nM	5.69	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	35576702
MDA-MB-231	IC50	=	4860.0	nM	5.31	Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt...	35576702
BT-474	IC50	=	13010.0	nM	4.89	Antiproliferative activity against human BT-474 cells assessed as cell growth in...	35576702

PubMed	DOI	Target Context	# Activities
35576702	10.1016/j.ejmech.2022.114424	Serine/threonine-protein kinase PLK4	1
35576702	10.1016/j.ejmech.2022.114424	MCF7	1
35576702	10.1016/j.ejmech.2022.114424	BT-474	1
35576702	10.1016/j.ejmech.2022.114424	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine