Compound Detail

CHEMBL4462882

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CC[C@H](C)[C@H](N)C(=O)O[C@H]1CC[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]2C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462882
Phase	Preclinical
Structure Type	MOL
InChI Key	JHPIMJBDHDVVGY-JXGSOBQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

674.0

MW (Da)

9.00

ALogP

HBA

HBD

95.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.3	5.3	4966.0	1
HepG2 CHEMBL395	IC50	5.09	5.09	8146.0	1
MDCK CHEMBL614068	IC50	5.04	5.04	9011.0	1
HeLa CHEMBL399	IC50	5.02	5.02	9647.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	4966.0	nM	5.3	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31226654
HepG2	IC50	=	8146.0	nM	5.09	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31226654
MDCK	IC50	=	9011.0	nM	5.04	Cytotoxicity against MDCK cells incubated for 72 hrs by MTT assay	31226654
HeLa	IC50	=	9647.0	nM	5.02	Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ...	31226654
MCF7	IC50	=	10000.0	nM	5.0	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	A549	1
31226654	10.1016/j.ejmech.2019.06.029	MCF7	1
31226654	10.1016/j.ejmech.2019.06.029	HepG2	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