Compound Detail

CHEMBL4451839

Enter ChEMBL ID:

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

CC1(C)[C@@H](NC(=O)[C@@H]2CCCN2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4451839
Phase	Preclinical
Structure Type	MOL
InChI Key	CPBDFVWTIOFNAC-VLVVNDNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.0

MW (Da)

7.95

ALogP

HBA

HBD

84.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.67	5.67	2143.0	1
HeLa CHEMBL399	IC50	5.66	5.66	2209.0	1
MDCK CHEMBL614068	IC50	5.6	5.6	2528.0	1
A549 CHEMBL392	IC50	5.49	5.49	3261.0	1
MCF7 CHEMBL387	IC50	5.12	5.12	7623.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	2143.0	nM	5.67	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31226654
HeLa	IC50	=	2209.0	nM	5.66	Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ...	31226654
MDCK	IC50	=	2528.0	nM	5.6	Cytotoxicity against MDCK cells incubated for 72 hrs by MTT assay	31226654
A549	IC50	=	3261.0	nM	5.49	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31226654
MCF7	IC50	=	7623.0	nM	5.12	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	31226654

PubMed	DOI	Target Context	# Activities
31226654	10.1016/j.ejmech.2019.06.029	HepG2	2
31226654	10.1016/j.ejmech.2019.06.029	A549	1
31226654	10.1016/j.ejmech.2019.06.029	MCF7	1
31226654	10.1016/j.ejmech.2019.06.029	HeLa	1
31226654	10.1016/j.ejmech.2019.06.029	MDCK	1

Data from ChEMBL 36 via Core Engine