Compound Detail

CHEMBL4473228

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CC1(C)[C@@H](NC(=O)CN)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	CHEMBL4473228
Phase	Preclinical
Structure Type	MOL
InChI Key	DNJRWPWFBGMQCM-HHWJBJDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

616.9

MW (Da)

7.15

ALogP

HBA

HBD

98.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.61	5.61	2442.0	1
MCF7 CHEMBL387	IC50	5.54	5.54	2853.0	1
HeLa CHEMBL399	IC50	5.52	5.52	3010.0	1
HepG2 CHEMBL395	IC50	5.46	5.46	3472.0	1
MDCK CHEMBL614068	IC50	5.43	5.43	3749.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2442.0	nM	5.61	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31226654
MCF7	IC50	=	2853.0	nM	5.54	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	31226654
HeLa	IC50	=	3010.0	nM	5.52	Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ...	31226654
HepG2	IC50	=	3472.0	nM	5.46	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31226654
MDCK	IC50	=	3749.0	nM	5.43	Cytotoxicity against MDCK cells incubated for 72 hrs by MTT assay	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