Compound Detail

CHEMBL4063065

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CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4063065
Phase	Preclinical
Structure Type	MOL
InChI Key	FRTCMCPAGDTRRQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.6

MW (Da)

4.74

ALogP

HBA

HBD

136.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-51 CHEMBL1075411	IC50	7.7	7.7	20.0	2
BT-474 CHEMBL614529	IC50	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
CL	67.6	mL.min-1.kg-1	Mus musculus
CL	22.6	mL.min-1.kg-1	Rattus norvegicus
MRT	1.8	hr	Mus musculus
MRT	2.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-51	IC50	=	20.0	nM	7.7	Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a...	28991472
CAL-51	IC50	=	20.0	nM	7.7	Antiproliferative activity against human CAL-51 cells assessed as inhibition of ...	38795520
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