Compound Detail

CHEMBL4205768

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CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)c2cnc3ccc(C)cn23)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4205768
Phase	Preclinical
Structure Type	MOL
InChI Key	TVKXBGHYRKKAEJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

5.16

ALogP

HBA

HBD

72.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.6	4.6	24860.0	1
U-87 MG CHEMBL614247	IC50	4.37	4.37	43150.0	1
A549 CHEMBL392	IC50	4.25	4.25	56910.0	1
Peritoneal macrophage CHEMBL5314331	IC50	4.23	4.23	59180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	24860.0	nM	4.6	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	29138027
U-87 MG	IC50	=	43150.0	nM	4.37	Cytotoxicity against human U87MG cells assessed as reduction in cell viability a...	29138027
A549	IC50	=	56910.0	nM	4.25	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	29138027
Peritoneal macrophage	IC50	=	59180.0	nM	4.23	Cytotoxicity against rat peritoneal macrophages assessed as reduction in cell vi...	29138027

PubMed	DOI	Target Context	# Activities
29138027	10.1016/j.bmcl.2017.10.060	Unchecked	2
29138027	10.1016/j.bmcl.2017.10.060	A549	1
29138027	10.1016/j.bmcl.2017.10.060	HeLa	1
29138027	10.1016/j.bmcl.2017.10.060	U-87 MG	1
29138027	10.1016/j.bmcl.2017.10.060	Peritoneal macrophage	1

Data from ChEMBL 36 via Core Engine