Compound Detail

CHEMBL4074122

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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(Br)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074122
Phase	Preclinical
Structure Type	MOL
InChI Key	XZLGNLXXRAHQPA-YOBNBYBOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

623.7

MW (Da)

9.55

ALogP

HBA

HBD

57.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.75	5.75	1800.0	1
HCT-116 CHEMBL394	IC50	5.24	5.24	5700.0	1
MCF7 CHEMBL387	IC50	5.09	5.09	8100.0	1
PC-3 CHEMBL390	IC50	5.09	5.09	8200.0	1
Unchecked CHEMBL612545	IC50	4.45	4.45	35340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1800.0	nM	5.75	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	28500966
HCT-116	IC50	=	5700.0	nM	5.24	Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ...	28500966
MCF7	IC50	=	8100.0	nM	5.09	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	28500966
PC-3	IC50	=	8200.0	nM	5.09	Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft...	28500966
Unchecked	IC50	=	35340.0	nM	4.45	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	MCF7	2
28500966	10.1016/j.ejmech.2017.04.062	HCT-116	2
28500966	10.1016/j.ejmech.2017.04.062	MIA PaCa-2	2

Data from ChEMBL 36 via Core Engine