Compound Detail

CHEMBL4560611

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CC1CCN(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4560611
Phase	Preclinical
Structure Type	MOL
InChI Key	XJNICBLWQSTVHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

3.72

ALogP

HBA

HBD

40.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	9.47	9.47	0.3	1
DLD-1 CHEMBL614285	IC50	9.19	9.19	0.7	1
Unchecked CHEMBL612545	IC50	9.03	9.03	0.9	1

Parameter	Value	Units	Species
T1/2	0.08333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	0.34	nM	9.47	Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G...	31070915
DLD-1	IC50	=	0.65	nM	9.19	Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl...	31070915
Unchecked	IC50	=	0.94	nM	9.03	Antiproliferative activity against human CTRPA cells harboring APC A1309 mutant ...	31070915

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

Data from ChEMBL 36 via Core Engine