Compound Detail

CHEMBL4097084

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CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097084
Phase	Preclinical
Structure Type	MOL
InChI Key	PJPQUZFGVXKAOR-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.5

MW (Da)

4.35

ALogP

HBA

HBD

136.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-51 CHEMBL1075411	IC50	7.77	7.76	17.0	2
BT-474 CHEMBL614529	IC50	5.42	5.42	3760.0	1

Parameter	Value	Units	Species
CL	19.1	mL.min-1.kg-1	Mus musculus
CL	27.4	mL.min-1.kg-1	Rattus norvegicus
MRT	0.73	hr	Mus musculus
MRT	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-51	IC50	=	17.0	nM	7.77	Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a...	28991472
CAL-51	IC50	=	18.0	nM	7.75	Antiproliferative activity against human CAL-51 cells assessed as inhibition of ...	38795520
BT-474	IC50	=	3760.0	nM	5.42	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