Compound Detail

CHEMBL4074116

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COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074116
Phase	Preclinical
Structure Type	MOL
InChI Key	IAVDFBRTLSBGJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.6

MW (Da)

5.28

ALogP

HBA

HBD

136.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-51 CHEMBL1075411	IC50	6.92	6.915	120.0	2
BT-474 CHEMBL614529	IC50	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
CL	14.3	mL.min-1.kg-1	Mus musculus
CL	13.0	mL.min-1.kg-1	Rattus norvegicus
MRT	1.4	hr	Mus musculus
MRT	4.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-51	IC50	=	120.0	nM	6.92	Antiproliferative activity against human CAL-51 cells assessed as inhibition of ...	38795520
CAL-51	IC50	=	123.0	nM	6.91	Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a...	28991472
BT-474	IC50	=	10000.0	nM	5.0	Cytotoxicity against human BT474 cells assessed as reduction in cell viability a...	28991472

PubMed	DOI	Target Context	# Activities
28991472	10.1021/acs.jmedchem.7b01223	Rattus norvegicus	3
28991472	10.1021/acs.jmedchem.7b01223	Mus musculus	2
28991472	10.1021/acs.jmedchem.7b01223	Liver	2
28991472	10.1021/acs.jmedchem.7b01223	BT-474	1
28991472	10.1021/acs.jmedchem.7b01223	CAL-51	1
38795520	10.1016/j.ejmech.2024.116504	CAL-51	1

Data from ChEMBL 36 via Core Engine