Compound Detail

CHEMBL3329865

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C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccccc3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3329865
Phase	Preclinical
Structure Type	MOL
InChI Key	LUYPWPOKLSOJKZ-MPEADBHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

577.8

MW (Da)

5.77

ALogP

HBA

HBD

106.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	4.92	4.92	12160.0	1
HeLa CHEMBL399	IC50	4.57	4.57	26880.0	1
MGC-803 CHEMBL3706566	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	12160.0	nM	4.92	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	25151580
HeLa	IC50	=	26880.0	nM	4.57	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	25151580
MGC-803	IC50	=	100000.0	nM	4.0	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25151580

PubMed	DOI	Target Context	# Activities
25151580	10.1016/j.ejmech.2014.08.003	MGC-803	1
25151580	10.1016/j.ejmech.2014.08.003	NCI-H460	1
25151580	10.1016/j.ejmech.2014.08.003	HepG2	1
25151580	10.1016/j.ejmech.2014.08.003	HeLa	1
25151580	10.1016/j.ejmech.2014.08.003	NON-PROTEIN TARGET	1
25151580	10.1016/j.ejmech.2014.08.003	HUVEC	1

Data from ChEMBL 36 via Core Engine