Compound Detail

CHEMBL4459193

Enter ChEMBL ID:

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

Cc1cccnc1NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459193
Phase	Preclinical
Structure Type	MOL
InChI Key	MAGQNHDECJBRSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.7

MW (Da)

4.13

ALogP

HBA

HBD

159.4

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Raji CHEMBL614628	IC50	7.72	7.72	19.0	1
MM1.S CHEMBL4296471	IC50	7.7	7.7	20.2	1
HCT-116 CHEMBL394	IC50	7.61	7.61	24.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Raji	IC50	=	19.0	nM	7.72	Antiproliferative activity against human Raji cells after 72 hrs by MTT assay	30629434
MM1.S	IC50	=	20.2	nM	7.7	Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay	30629434
HCT-116	IC50	=	24.6	nM	7.61	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30629434

PubMed	DOI	Target Context	# Activities
30629434	10.1021/acs.jmedchem.8b01825	MM1.S	1
30629434	10.1021/acs.jmedchem.8b01825	Raji	1
30629434	10.1021/acs.jmedchem.8b01825	HCT-116	1

Data from ChEMBL 36 via Core Engine