Compound Detail

CHEMBL4459807

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COc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459807
Phase	Preclinical
Structure Type	MOL
InChI Key	PSSPECPNSFKQNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.6

MW (Da)

4.01

ALogP

HBA

HBD

49.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	8.66	8.66	2.2	1
DLD-1 CHEMBL614285	IC50	8.52	8.52	3.0	1
Unchecked CHEMBL612545	IC50	8.47	8.47	3.4	1

Parameter	Value	Units	Species
T1/2	0.1333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2.2	nM	8.66	Antiproliferative activity against human HT-29 cells after 72 hrs by Celltiter-G...	31070915
DLD-1	IC50	=	3.0	nM	8.52	Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl...	31070915
Unchecked	IC50	=	3.4	nM	8.47	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