Compound Detail

CHEMBL5992872

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N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5992872
Phase	Preclinical
Structure Type	MOL
InChI Key	KVMBBUXCOHWOBJ-WTQRLHSKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

655.2

MW (Da)

6.44

ALogP

HBA

HBD

136.7

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 4 meas. best 7.3

IC50 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.3	6.78	50.0	2
Epidermal growth factor receptor CHEMBL203	Kd	7.3	7.3	50.0	4
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.26	6.26	550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	50.0	nM	7.3	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-
Epidermal growth factor receptor	Kd	=	50.0	nM	7.3	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-
Epidermal growth factor receptor	Kd	=	50.0	nM	7.3	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-
Epidermal growth factor receptor	Kd	=	50.0	nM	7.3	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-
Epidermal growth factor receptor	Kd	=	50.0	nM	7.3	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-
Epidermal growth factor receptor	IC50	=	550.0	nM	6.26	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-
Receptor tyrosine-protein kinase erbB-2	IC50	=	550.0	nM	6.26	Kinase assay: KINOMEscan is based on a competition binding assay that quantitati...	-

Data from ChEMBL 36 via Core Engine