Compound Detail

CHEMBL4099490

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4099490
Phase	Preclinical
Structure Type	MOL
InChI Key	BVJUDQUCVHUSRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.4

MW (Da)

4.10

ALogP

HBA

HBD

66.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.24	7.24	58.0	1
HT-29 CHEMBL384	IC50	5.02	5.02	9600.0	1
M21 CHEMBL614117	IC50	4.64	4.64	23000.0	1

Parameter	Value	Units	Species
CL	14.0	mL.min-1.g-1	Homo sapiens
CL	109.0	mL.min-1.g-1	Mus musculus
CL	109.0	mL.min-1.g-1	Rattus norvegicus
T1/2	1.667	hr	Homo sapiens
T1/2	0.205	hr	Mus musculus
T1/2	0.2117	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	58.0	nM	7.24	Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay	28535350
HT-29	IC50	=	9600.0	nM	5.02	Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay	28535350
M21	IC50	=	23000.0	nM	4.64	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