Compound Detail

CHEMBL4061181

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CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(Cl)c3)cc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061181
Phase	Preclinical
Structure Type	MOL
InChI Key	MSPOFMQUWJWKEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

4.15

ALogP

HBA

HBD

66.9

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.96	6.96	110.0	1
HT-29 CHEMBL384	IC50	4.68	4.68	21000.0	1
M21 CHEMBL614117	IC50	4.05	4.05	90000.0	1

Parameter	Value	Units	Species
CL	11.0	mL.min-1.g-1	Homo sapiens
CL	104.0	mL.min-1.g-1	Mus musculus
CL	65.0	mL.min-1.g-1	Rattus norvegicus
T1/2	2.1	hr	Homo sapiens
T1/2	0.2217	hr	Mus musculus
T1/2	0.3667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	110.0	nM	6.96	Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay	28535350
HT-29	IC50	=	21000.0	nM	4.68	Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay	28535350
M21	IC50	=	90000.0	nM	4.05	Antiproliferative activity against human M21 cells after 48 hrs by SRB assay	28535350

PubMed	DOI	Target Context	# Activities
36780426	10.1021/acs.jmedchem.2c01268	ADMET	6
28535350	10.1021/acs.jmedchem.7b00343	Unchecked	2
28535350	10.1021/acs.jmedchem.7b00343	M21	1
28535350	10.1021/acs.jmedchem.7b00343	HT-29	1
28535350	10.1021/acs.jmedchem.7b00343	MCF7	1

Data from ChEMBL 36 via Core Engine