Compound Detail

CHEMBL4437528

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CC(C)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	CHEMBL4437528
Phase	Preclinical
Structure Type	MOL
InChI Key	TTYMIERQAKDXCQ-MGOPIECCSA-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 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.92	4.92	11940.0	1
HepG2 CHEMBL395	IC50	4.83	4.83	14940.0	1
MDCK CHEMBL614068	IC50	4.71	4.71	19330.0	1
A549 CHEMBL392	IC50	4.64	4.64	22910.0	1
HeLa CHEMBL399	IC50	4.37	4.37	43090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	11940.0	nM	4.92	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	31226654
HepG2	IC50	=	14940.0	nM	4.83	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	31226654
MDCK	IC50	=	19330.0	nM	4.71	Cytotoxicity against MDCK cells incubated for 72 hrs by MTT assay	31226654
A549	IC50	=	22910.0	nM	4.64	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	31226654
HeLa	IC50	=	43090.0	nM	4.37	Antiproliferative activity against human HeLa 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