Compound Detail

CHEMBL4444381

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CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OCO[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4444381
Phase	Preclinical
Structure Type	MOL
InChI Key	ALAZZUPPOFJKAX-FRXNWTSSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.9

MW (Da)

8.46

ALogP

HBA

HBD

47.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NIH3T3 CHEMBL614822	EC50	4.86	4.86	13900.0	1
MCF7 CHEMBL387	EC50	4.78	4.78	16700.0	1
HT-29 CHEMBL384	EC50	4.68	4.68	20800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NIH3T3	EC50	=	13900.0	nM	4.86	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera...	27149037
MCF7	EC50	=	16700.0	nM	4.78	Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio...	27149037
HT-29	EC50	=	20800.0	nM	4.68	Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati...	27149037

PubMed	DOI	Target Context	# Activities
27149037	10.1016/j.ejmech.2016.04.051	518A2	1
27149037	10.1016/j.ejmech.2016.04.051	FaDu	1
27149037	10.1016/j.ejmech.2016.04.051	HT-29	1
27149037	10.1016/j.ejmech.2016.04.051	MCF7	1
27149037	10.1016/j.ejmech.2016.04.051	A549	1
27149037	10.1016/j.ejmech.2016.04.051	A2780	1
27149037	10.1016/j.ejmech.2016.04.051	SW-1736	1
27149037	10.1016/j.ejmech.2016.04.051	NIH3T3	1

Data from ChEMBL 36 via Core Engine