Compound Detail

CHEMBL5183512

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N[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5183512
Phase	Preclinical
Structure Type	MOL
InChI Key	CJLQQZSGCYBOSS-JOCQHMNTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.9

MW (Da)

4.04

ALogP

HBA

HBD

91.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PAK 4 CHEMBL4482	IC50	7.7	7.7	20.2	1
MV4-11 CHEMBL613835	IC50	7.42	7.42	38.3	1
MDA-MB-231 CHEMBL400	IC50	5.61	5.61	2478.0	1
HEK-293T CHEMBL3706568	IC50	5.13	5.13	7393.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PAK 4	IC50	=	20.2	nM	7.7	Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by...	35272236
MV4-11	IC50	=	38.3	nM	7.42	Antiproliferative activity against human MV4-11 cells assessed as cell growth in...	35272236
MDA-MB-231	IC50	=	2478.0	nM	5.61	Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt...	35272236
HEK-293T	IC50	=	7393.0	nM	5.13	Cytotoxicity against HEK293T cells assessed as cell growth inhibition incubated ...	35272236

PubMed	DOI	Target Context	# Activities
35272236	10.1016/j.bmc.2022.116700	MDA-MB-231	1
35272236	10.1016/j.bmc.2022.116700	Serine/threonine-protein kinase PAK 4	1
35272236	10.1016/j.bmc.2022.116700	MV4-11	1
35272236	10.1016/j.bmc.2022.116700	HEK-293T	1

Data from ChEMBL 36 via Core Engine