Compound Detail

CHEMBL4161026

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C=C(C)C(O)CCC(C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161026
Phase	Preclinical
Structure Type	MOL
InChI Key	PBSZZQGTAZVOGX-HQIIUKTQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.7

MW (Da)

6.11

ALogP

HBA

HBD

60.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.77	4.77	16900.0	1
A549 CHEMBL392	IC50	4.63	4.63	23380.0	1
DU-145 CHEMBL613508	IC50	4.59	4.59	25870.0	1
MCF7 CHEMBL387	IC50	4.54	4.54	28820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	16900.0	nM	4.77	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	28482219
A549	IC50	=	23380.0	nM	4.63	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	28482219
DU-145	IC50	=	25870.0	nM	4.59	Cytotoxicity against human DU145 cells assessed as reduction in cell viability a...	28482219
MCF7	IC50	=	28820.0	nM	4.54	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	28482219

PubMed	DOI	Target Context	# Activities
28482219	10.1016/j.ejmech.2017.04.065	Spodoptera litura	6
28482219	10.1016/j.ejmech.2017.04.065	MCF7	1
28482219	10.1016/j.ejmech.2017.04.065	DU-145	1
28482219	10.1016/j.ejmech.2017.04.065	HEK293	1
28482219	10.1016/j.ejmech.2017.04.065	A549	1
28482219	10.1016/j.ejmech.2017.04.065	HeLa	1

Data from ChEMBL 36 via Core Engine