Compound Detail

CHEMBL4207917

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CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4207917
Phase	Preclinical
Structure Type	MOL
InChI Key	YUSHRJINPQIDME-XGQIDOAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

782.1

MW (Da)

4.12

ALogP

HBA

HBD

152.3

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sterol O-acyltransferase 2 CHEMBL3879854	IC50	5.02	5.02	9600.0	1
Sterol O-acyltransferase 1 CHEMBL3879850	IC50	4.96	4.96	11000.0	1
HeLa CHEMBL399	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sterol O-acyltransferase 2	IC50	=	9600.0	nM	5.02	Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as redu...	28294609
Sterol O-acyltransferase 1	IC50	=	11000.0	nM	4.96	Inhibition of African green monkey SOAT1 expressed in CHO cell microsomal fracti...	28294609
HeLa	IC50	=	43000.0	nM	4.37	Growth inhibition of human HeLa cells incubated for 72 hrs by MTT assay	28294609

PubMed	DOI	Target Context	# Activities
28294609	10.1021/acs.jnatprod.7b00137	Sterol O-acyltransferase 1	2
28294609	10.1021/acs.jnatprod.7b00137	Sterol O-acyltransferase 2	2
28294609	10.1021/acs.jnatprod.7b00137	HL-60	1
28294609	10.1021/acs.jnatprod.7b00137	HeLa	1

Data from ChEMBL 36 via Core Engine