Compound Detail

CHEMBL210378

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CN(C(=O)N(CCCl)N=O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210378
Phase	Preclinical
Structure Type	MOL
InChI Key	GBANDHWBCXOTHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.3

MW (Da)

4.81

ALogP

HBA

HBD

90.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.69	6.69	204.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.17	6.17	680.0	1
NIH3T3 CHEMBL614822	IC50	4.93	4.93	11700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	204.0	nM	6.69	Inhibition of EGFR tyrosine kinase	16759097
Epidermal growth factor receptor	IC50	=	204.0	nM	6.69	Inhibition of EGFR (unknown origin)	33771586
Receptor tyrosine-protein kinase erbB-2	IC50	=	680.0	nM	6.17	Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 c...	16759097
NIH3T3	IC50	=	11700.0	nM	4.93	Inhibition of serum-stimulated proliferation of mouse NIH3T3 cell line after 24 ...	16759097

PubMed	DOI	Target Context	# Activities
16759097	10.1021/jm0600390	Epidermal growth factor receptor	1
16759097	10.1021/jm0600390	NIH3T3	1
16759097	10.1021/jm0600390	Receptor tyrosine-protein kinase erbB-2	1
33771586	10.1016/j.bmcl.2021.127987	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine