Compound Detail

CHEMBL4878150

Enter ChEMBL ID:

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

CNc1ccc2c(cc1=O)[C@@H](NC(=N)N)CCc1cc(OC)c(OC)c(OC)c1-2.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4878150
Phase	Preclinical
Structure Type	MOL
InChI Key	YOOAGOPYZHOKJF-UTLKBRERSA-N
Parent Compound	CHEMBL5028979
Active Moiety	CHEMBL5028979

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

2.25

ALogP

HBA

HBD

118.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.13	6.13	740.0	1
MCF7 CHEMBL387	IC50	6.12	6.12	760.0	1
LoVo CHEMBL614721	IC50	6.04	6.04	920.0	1
BALB/3T3 CHEMBL613876	IC50	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	IC50	4.07	4.07	86000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	740.0	nM	6.13	Antiproliferative activity against human A549 cells assessed as inhibition of pr...	34116158
MCF7	IC50	=	760.0	nM	6.12	Antiproliferative activity against human MCF-7 cells assessed as inhibition of p...	34116158
LoVo	IC50	=	920.0	nM	6.04	Antiproliferative activity against human LoVo cells assessed as inhibition of pr...	34116158
BALB/3T3	IC50	=	1800.0	nM	5.75	Antiproliferative activity against mouse BALB/3T3 cells assessed as inhibition o...	34116158
Unchecked	IC50	=	86000.0	nM	4.07	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	34116158

PubMed	DOI	Target Context	# Activities
34116158	10.1016/j.bmcl.2021.128197	Unchecked	2
34116158	10.1016/j.bmcl.2021.128197	LoVo	1
34116158	10.1016/j.bmcl.2021.128197	MCF7	1
34116158	10.1016/j.bmcl.2021.128197	A549	1
34116158	10.1016/j.bmcl.2021.128197	BALB/3T3	1

Data from ChEMBL 36 via Core Engine