Compound Detail

CHEMBL5175172

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Cc1cc(Nc2nc(NCc3ccc(C#N)cc3)nc3[nH]ncc23)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5175172
Phase	Preclinical
Structure Type	MOL
InChI Key	UMALZNKTKQBEIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

2.61

ALogP

HBA

HBD

131.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	7.98	7.98	10.5	1
MDA-MB-231 CHEMBL400	IC50	5.87	5.87	1360.0	1
MCF7 CHEMBL387	IC50	5.22	5.22	6060.0	1
BT-474 CHEMBL614529	IC50	4.92	4.92	12130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK4	IC50	=	10.5	nM	7.98	Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu ki...	35576702
MDA-MB-231	IC50	=	1360.0	nM	5.87	Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt...	35576702
MCF7	IC50	=	6060.0	nM	5.22	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	35576702
BT-474	IC50	=	12130.0	nM	4.92	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	Serine/threonine-protein kinase PAK 4	1
35576702	10.1016/j.ejmech.2022.114424	Unchecked	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