Compound Detail

CHEMBL5076015

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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc(I)cc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5076015
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMSULYUBOKPKCO-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.5

MW (Da)

5.84

ALogP

HBA

HBD

56.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	7.14	7.14	72.4	1
MCF7 CHEMBL387	IC50	7.08	7.08	84.2	1
A549 CHEMBL392	IC50	7.0	7.0	101.2	1
BALB/3T3 CHEMBL613876	IC50	6.92	6.92	118.9	1
Unchecked CHEMBL612545	IC50	6.63	6.63	233.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	72.4	nM	7.14	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	34592435
MCF7	IC50	=	84.2	nM	7.08	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34592435
A549	IC50	=	101.2	nM	7.0	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	34592435
BALB/3T3	IC50	=	118.9	nM	6.92	Cytotoxicity against mouse BALB/3T3 cells assessed as reduction in cell viabilit...	34592435
Unchecked	IC50	=	233.9	nM	6.63	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	34592435

PubMed	DOI	Target Context	# Activities
34592435	10.1016/j.bmcl.2021.128382	Unchecked	2
34592435	10.1016/j.bmcl.2021.128382	A549	1
34592435	10.1016/j.bmcl.2021.128382	MCF7	1
34592435	10.1016/j.bmcl.2021.128382	LoVo	1
34592435	10.1016/j.bmcl.2021.128382	BALB/3T3	1

Data from ChEMBL 36 via Core Engine