Compound Detail

CHEMBL4447355

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(OC(=O)c5ccccc5)c4)=C2OC1(C)C)C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4447355
Phase	Preclinical
Structure Type	MOL
InChI Key	YABCVGRKAMAWIM-UZMGNQHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

706.9

MW (Da)

10.10

ALogP

HBA

HBD

107.0

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.21	5.21	6170.0	1
A549 CHEMBL392	IC50	5.03	5.03	9330.0	1
HEL CHEMBL613888	IC50	5.02	5.02	9510.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	9990.0	1
K562 CHEMBL385	IC50	4.86	4.86	13810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	6170.0	nM	5.21	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30500683
A549	IC50	=	9330.0	nM	5.03	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30500683
HEL	IC50	=	9510.0	nM	5.02	Antiproliferative activity against HEL cells after 72 hrs by MTT assay	30500683
MCF7	IC50	=	9990.0	nM	5.0	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30500683
K562	IC50	=	13810.0	nM	4.86	Antiproliferative activity against human K562 cells after 72 hrs by MTT assay	30500683

PubMed	DOI	Target Context	# Activities
30500683	10.1016/j.ejmech.2018.11.046	HEL	1
30500683	10.1016/j.ejmech.2018.11.046	K562	1
30500683	10.1016/j.ejmech.2018.11.046	HeLa	1
30500683	10.1016/j.ejmech.2018.11.046	MCF7	1
30500683	10.1016/j.ejmech.2018.11.046	A549	1

Data from ChEMBL 36 via Core Engine