Compound Detail

CHEMBL396650

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396650
Phase	Preclinical
Structure Type	MOL
InChI Key	WRMPOQTYCHFYBR-SLOFIQHUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.8

MW (Da)

5.55

ALogP

HBA

HBD

116.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.82	4.82	15000.0	2
DLD-1 CHEMBL614285	IC50	4.75	4.75	18000.0	2
ADMET CHEMBL612558	IC50	4.7	4.7	20000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	15000.0	nM	4.82	Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs	17614290
A549	IC50	=	15000.0	nM	4.82	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test	19200744
DLD-1	IC50	=	18000.0	nM	4.75	Cytotoxicity against human DLD1 cells assessed as cell viability after 48 hrs	17614290
DLD-1	IC50	=	18000.0	nM	4.75	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test	19200744
ADMET	IC50	=	20000.0	nM	4.7	Cytotoxicity against human WS1 cells assessed as cell viability after 48 hrs	17614290
ADMET	IC50	=	20000.0	nM	4.7	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test	19200744

PubMed	DOI	Target Context	# Activities
19200744	10.1016/j.bmc.2009.01.022	ADMET	3
19200744	10.1016/j.bmc.2009.01.022	A549	2
19200744	10.1016/j.bmc.2009.01.022	DLD-1	2
17614290	10.1016/j.bmc.2007.06.033	A549	1
17614290	10.1016/j.bmc.2007.06.033	DLD-1	1
17614290	10.1016/j.bmc.2007.06.033	ADMET	1

Data from ChEMBL 36 via Core Engine