Compound Detail

CHEMBL5086941

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C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cc(OC)cc(OC)c1)c1ccnc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086941
Phase	Preclinical
Structure Type	MOL
InChI Key	SZQUCOIEAXGBCB-JZWXTGLISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

5.02

ALogP

HBA

HBD

85.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.65	5.3167	2260.0	3
Hep 3B2 CHEMBL4296437	IC50	5.45	5.45	3530.0	1
Mahlavu CHEMBL4296473	IC50	5.42	5.42	3810.0	1
HepG2 CHEMBL395	IC50	5.29	5.29	5090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2260.0	nM	5.65	Cytotoxicity against mouse HCA1 cells assessed as cell viability by MTT assay	34558909
Hep 3B2	IC50	=	3530.0	nM	5.45	Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay	34558909
Mahlavu	IC50	=	3810.0	nM	5.42	Cytotoxicity against human Mahlavu cells assessed as cell viability by MTT assay	34558909
HepG2	IC50	=	5090.0	nM	5.29	Cytotoxicity against human HepG2 cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	5870.0	nM	5.23	Cytotoxicity against human JHH7 cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	8460.0	nM	5.07	Cytotoxicity against mouse FL83B cells assessed as cell viability by MTT assay	34558909

PubMed	DOI	Target Context	# Activities
34558909	10.1021/acs.jmedchem.1c01036	Unchecked	3
34558909	10.1021/acs.jmedchem.1c01036	Mahlavu	1
34558909	10.1021/acs.jmedchem.1c01036	Hep 3B2	1
34558909	10.1021/acs.jmedchem.1c01036	HepG2	1

Data from ChEMBL 36 via Core Engine