Compound Detail

CHEMBL5181280

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COc1ccc2c(c1)-c1cccc3ccnc(c13)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5181280
Phase	Preclinical
Structure Type	MOL
InChI Key	IRUFXIAQEUGADJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.3

MW (Da)

3.45

ALogP

HBA

HBD

39.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.78	4.78	16600.0	1
T-24 CHEMBL614774	IC50	4.72	4.72	18900.0	1
HepG2 CHEMBL395	IC50	4.71	4.71	19600.0	1
SK-OV-3 CHEMBL614925	IC50	4.58	4.58	26100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	16600.0	nM	4.78	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	35092899
T-24	IC50	=	18900.0	nM	4.72	Antiproliferative activity against human T24 cells assessed as cell growth inhib...	35092899
HepG2	IC50	=	19600.0	nM	4.71	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	35092899
SK-OV-3	IC50	=	26100.0	nM	4.58	Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i...	35092899

PubMed	DOI	Target Context	# Activities
35092899	10.1016/j.ejmech.2022.114141	HepG2	1
35092899	10.1016/j.ejmech.2022.114141	MGC-803	1
35092899	10.1016/j.ejmech.2022.114141	T-24	1
35092899	10.1016/j.ejmech.2022.114141	SK-OV-3	1
35092899	10.1016/j.ejmech.2022.114141	WI-38	1

Data from ChEMBL 36 via Core Engine