Compound Detail

CHEMBL263149

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CC(C)NCC(O)COc1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL263149
Phase	Preclinical
Structure Type	MOL
InChI Key	YBTGLLRMGKEQCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.4

MW (Da)

3.09

ALogP

HBA

HBD

41.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Squalene synthase CHEMBL3815	IC50	5.52	5.52	3000.0	1
A-375 CHEMBL613859	IC50	4.96	4.96	10980.0	1
SK-MEL-28 CHEMBL614919	IC50	4.92	4.92	11880.0	1
SK-MEL-5 CHEMBL614922	IC50	4.92	4.92	12010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Squalene synthase	IC50	=	3000.0	nM	5.52	Inhibition of rat microsomal squalene synthase	7473541
A-375	IC50	=	10980.0	nM	4.96	Antiproliferative activity against human A375 cells assessed as cell growth inhi...	32216987
SK-MEL-5	IC50	=	12010.0	nM	4.92	Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ...	32216987
SK-MEL-28	IC50	=	11880.0	nM	4.92	Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth...	32216987

PubMed	DOI	Target Context	# Activities
7473541	10.1021/jm00021a003	Squalene synthase	1
621713	10.1021/jm00200a008	Mus musculus	1
32216987	10.1016/j.bmc.2020.115404	SK-MEL-5	1
32216987	10.1016/j.bmc.2020.115404	SK-MEL-28	1
32216987	10.1016/j.bmc.2020.115404	A-375	1

Data from ChEMBL 36 via Core Engine