Compound Detail

CHEMBL4087884

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(F)c(Br)c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087884
Phase	Preclinical
Structure Type	MOL
InChI Key	KPQZEYKFRIJAIV-LTVFMEGASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

641.7

MW (Da)

9.68

ALogP

HBA

HBD

57.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.31	5.31	4900.0	1
MCF7 CHEMBL387	IC50	5.19	5.19	6400.0	1
HCT-116 CHEMBL394	IC50	5.08	5.08	8400.0	1
Unchecked CHEMBL612545	IC50	4.59	4.59	25740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	4900.0	nM	5.31	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	28500966
MCF7	IC50	=	6400.0	nM	5.19	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	28500966
HCT-116	IC50	=	8400.0	nM	5.08	Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ...	28500966
Unchecked	IC50	=	25740.0	nM	4.59	Cytotoxicity against human FR2 cells assessed as reduction in cell viability aft...	28500966

PubMed	DOI	Target Context	# Activities
28500966	10.1016/j.ejmech.2017.04.062	Unchecked	6
28500966	10.1016/j.ejmech.2017.04.062	A549	2
28500966	10.1016/j.ejmech.2017.04.062	PC-3	2
28500966	10.1016/j.ejmech.2017.04.062	HCT-116	2
28500966	10.1016/j.ejmech.2017.04.062	MCF7	2
28500966	10.1016/j.ejmech.2017.04.062	MIA PaCa-2	2

Data from ChEMBL 36 via Core Engine