Compound Detail

CHEMBL4462423

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CN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462423
Phase	Preclinical
Structure Type	MOL
InChI Key	AJCDZIDKYKCOMZ-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.9

MW (Da)

1.51

ALogP

HBA

HBD

83.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 18 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DLD-1 CHEMBL614285	IC50	7.54	7.54	29.1	1
Krueppel-like factor 5 CHEMBL1293249	IC50	7.27	7.27	54.0	1
HT-29 CHEMBL384	IC50	6.89	6.89	128.8	1
IEC-6 CHEMBL4296440	IC50	6.58	6.58	261.8	1
A498 CHEMBL614516	IC50	6.38	6.38	420.0	1
SW-620 CHEMBL612262	IC50	6.37	6.37	428.3	1
DU-145 CHEMBL613508	IC50	6.33	6.33	470.0	1
MDA-MB-231 CHEMBL400	IC50	6.28	6.28	530.0	1
HCT-116 CHEMBL394	IC50	6.25	6.25	561.4	1
HCC 2998 CHEMBL613855	IC50	6.18	6.18	660.0	1
LOX IMVI CHEMBL614096	IC50	6.15	6.15	710.0	1
UACC-62 CHEMBL614610	IC50	6.01	6.01	980.0	1
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1
NCI-H226 CHEMBL614740	IC50	6.0	6.0	1000.0	1
COLO 205 CHEMBL614561	IC50	5.96	5.96	1100.0	1
OVCAR-3 CHEMBL614213	IC50	5.92	5.92	1200.0	1
NCI-H522 CHEMBL614387	IC50	5.92	5.92	1200.0	1
RKO CHEMBL614879	IC50	4.93	4.93	11720.0	1

Parameter	Value	Units	Species
T1/2	48.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DLD-1	IC50	=	29.15	nM	7.54	Growth inhibition of human DLD1 cells	-
Krueppel-like factor 5	IC50	=	54.0	nM	7.27	Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter ...	-
HT-29	IC50	=	128.8	nM	6.89	Growth inhibition of human HT-29 cells	-
IEC-6	IC50	=	261.8	nM	6.58	Growth inhibition of rat IEC-6 cells	-
A498	IC50	=	420.0	nM	6.38	Growth inhibition of human A498 cells	-
SW-620	IC50	=	428.3	nM	6.37	Growth inhibition of human SW620 cells	-
DU-145	IC50	=	470.0	nM	6.33	Growth inhibition of human DU145 cells	-
MDA-MB-231	IC50	=	530.0	nM	6.28	Growth inhibition of human MDA-MB-231 cells	-
HCT-116	IC50	=	561.4	nM	6.25	Growth inhibition of human HCT116 cells	-
HCC 2998	IC50	=	660.0	nM	6.18	Growth inhibition of human HCC2998 cells	-
LOX IMVI	IC50	=	710.0	nM	6.15	Growth inhibition of human LOXIMVI cells	-
UACC-62	IC50	=	980.0	nM	6.01	Growth inhibition of human UACC62 cells	-
MCF7	IC50	=	1000.0	nM	6.0	Growth inhibition of human MCF7 cells	-
NCI-H226	IC50	=	1000.0	nM	6.0	Growth inhibition of human NCI-H226 cells	-
COLO 205	IC50	=	1100.0	nM	5.96	Growth inhibition of human COLO205 cells	-
NCI-H522	IC50	=	1200.0	nM	5.92	Growth inhibition of human NCI-H522 cells	-
OVCAR-3	IC50	=	1200.0	nM	5.92	Growth inhibition of human OVCAR3 cells	-
RKO	IC50	=	11720.0	nM	4.93	Growth inhibition of human RKO cells	-

Data from ChEMBL 36 via Core Engine