Compound Detail

CHEMBL3329848

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C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccc(F)cc3)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	CHEMBL3329848
Phase	Preclinical
Structure Type	MOL
InChI Key	OSHVHECTKMOFMY-SUCQNGCESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.8

MW (Da)

5.90

ALogP

HBA

HBD

106.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.68	4.68	20760.0	1
MGC-803 CHEMBL3706566	IC50	4.58	4.58	26590.0	1
NCI-H460 CHEMBL396	IC50	4.5	4.5	31940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	20760.0	nM	4.68	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	25151580
MGC-803	IC50	=	26590.0	nM	4.58	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25151580
NCI-H460	IC50	=	31940.0	nM	4.5	Cytotoxicity against human NCI-H460 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