Compound Detail

CHEMBL5074244

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C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5074244
Phase	Preclinical
Structure Type	MOL
InChI Key	UYPJHWRRPWAFAC-HOCOZBKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.6

MW (Da)

5.14

ALogP

HBA

HBD

66.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hep 3B2 CHEMBL4296437	IC50	5.7	5.7	2000.0	1
Unchecked CHEMBL612545	IC50	5.55	5.48	2810.0	2
Mahlavu CHEMBL4296473	IC50	5.44	5.44	3650.0	1
HepG2 CHEMBL395	IC50	5.23	5.23	5880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hep 3B2	IC50	=	2000.0	nM	5.7	Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	2810.0	nM	5.55	Cytotoxicity against mouse HCA1 cells assessed as cell viability by MTT assay	34558909
Mahlavu	IC50	=	3650.0	nM	5.44	Cytotoxicity against human Mahlavu cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	3900.0	nM	5.41	Cytotoxicity against mouse FL83B cells assessed as cell viability by MTT assay	34558909
HepG2	IC50	=	5880.0	nM	5.23	Cytotoxicity against human HepG2 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