Compound Detail

CHEMBL5082200

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C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5082200
Phase	Preclinical
Structure Type	MOL
InChI Key	QGLQHRHYJCQTQI-STGLZICKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.6

MW (Da)

7.04

ALogP

HBA

HBD

66.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mahlavu CHEMBL4296473	IC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.64	6.45	230.0	3
Hep 3B2 CHEMBL4296437	IC50	6.57	6.57	270.0	1
HepG2 CHEMBL395	IC50	6.16	6.16	690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mahlavu	IC50	=	130.0	nM	6.89	Cytotoxicity against human Mahlavu cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	230.0	nM	6.64	Cytotoxicity against mouse HCA1 cells assessed as cell viability by MTT assay	34558909
Hep 3B2	IC50	=	270.0	nM	6.57	Cytotoxicity against human Hep3B cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	270.0	nM	6.57	Cytotoxicity against human JHH7 cells assessed as cell viability by MTT assay	34558909
HepG2	IC50	=	690.0	nM	6.16	Cytotoxicity against human HepG2 cells assessed as cell viability by MTT assay	34558909
Unchecked	IC50	=	720.0	nM	6.14	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	20
34558909	10.1021/acs.jmedchem.1c01036	Mahlavu	7
34558909	10.1021/acs.jmedchem.1c01036	Hep 3B2	5
34558909	10.1021/acs.jmedchem.1c01036	HepG2	1
34558909	10.1021/acs.jmedchem.1c01036	Serine/threonine-protein kinase AKT	1

Data from ChEMBL 36 via Core Engine