Compound Detail

CHEMBL3409845

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3409845
Phase	Preclinical
Structure Type	MOL
InChI Key	NQFAVZLJJQCNRX-XWNJIUHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.7

MW (Da)

6.23

ALogP

HBA

HBD

80.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.52	4.52	29900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.47	4.4133	34100.0	3
A2780 CHEMBL614004	IC50	4.39	4.39	41100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	29900.0	nM	4.52	Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by...	25618017
NON-PROTEIN TARGET	IC50	=	34100.0	nM	4.47	Cytotoxicity against human DLD1 cells assessed as cell survival after 96 hrs by ...	25618017
NON-PROTEIN TARGET	IC50	=	39700.0	nM	4.4	Cytotoxicity against human HCT8 cells assessed as cell survival after 96 hrs by ...	25618017
A2780	IC50	=	41100.0	nM	4.39	Cytotoxicity against human A2780 cells assessed as cell survival after 96 hrs by...	25618017
NON-PROTEIN TARGET	IC50	=	42300.0	nM	4.37	Cytotoxicity against human A253 cells assessed as cell survival after 96 hrs by ...	25618017

PubMed	DOI	Target Context	# Activities
25618017	10.1016/j.ejmech.2015.01.039	NON-PROTEIN TARGET	3
25618017	10.1016/j.ejmech.2015.01.039	HT-29	1
25618017	10.1016/j.ejmech.2015.01.039	A2780	1

Data from ChEMBL 36 via Core Engine