Compound Detail

CHEMBL4514756

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COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4514756
Phase	Preclinical
Structure Type	MOL
InChI Key	XCBHYDPDIJQQGM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.5

MW (Da)

2.58

ALogP

HBA

HBD

49.9

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.28	7.28	53.0	1
DLD-1 CHEMBL614285	IC50	7.2	7.2	63.0	1
Unchecked CHEMBL612545	IC50	6.91	6.91	122.0	1

Parameter	Value	Units	Species
AUC	1735.05	ng.hr.mL-1	Mus musculus
AUClast	737709.0	ng.min/g	Mus musculus
CL	2.32	ml/min	Mus musculus
Cmax	6780.14	nM	Mus musculus
Cmax	10678.0	ng/g	Mus musculus
T1/2	3.033	hr	Mus musculus
T1/2	0.8	hr	Mus musculus
T1/2	9.5	hr	Mus musculus
Tmax	0.1667	hr	Mus musculus
Tmax	0.1667	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	53.0	nM	7.28	Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G...	31070915
DLD-1	IC50	=	63.0	nM	7.2	Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl...	31070915
Unchecked	IC50	=	122.0	nM	6.91	Antiproliferative activity against human CTRPA cells harboring APC A1309 mutant ...	31070915

PubMed	DOI	Target Context	# Activities
31070915	10.1021/acs.jmedchem.9b00532	ADMET	12
31070915	10.1021/acs.jmedchem.9b00532	Unchecked	2
31070915	10.1021/acs.jmedchem.9b00532	HCT-116	1
31070915	10.1021/acs.jmedchem.9b00532	DLD-1	1
31070915	10.1021/acs.jmedchem.9b00532	HT-29	1

Data from ChEMBL 36 via Core Engine