Compound Detail

CHEMBL3337603

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CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)ccc3n2)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3337603
Phase	Preclinical
Structure Type	MOL
InChI Key	RMRLOEXPTYDYDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

3.30

ALogP

HBA

HBD

62.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.1	5.1	7900.0	1
FaDu CHEMBL612250	IC50	4.96	4.96	11000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.89	4.6367	12800.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	IC50	=	7900.0	nM	5.1	Inhibition of IL-6-induced STAT3 phosphorylation in human Cal33 cells assessed a...	25288188
FaDu	IC50	=	11000.0	nM	4.96	Growth inhibition of human FADU cells	25288188
NON-PROTEIN TARGET	IC50	=	12800.0	nM	4.89	Growth inhibition of human OSC19 cells	25288188
NON-PROTEIN TARGET	IC50	=	19700.0	nM	4.71	Growth inhibition of human CAL33 cells	25288188
NON-PROTEIN TARGET	IC50	=	49300.0	nM	4.31	Growth inhibition of human 686LN cells	25288188

PubMed	DOI	Target Context	# Activities
25288188	10.1016/j.bmcl.2014.09.001	NON-PROTEIN TARGET	3
25288188	10.1016/j.bmcl.2014.09.001	Signal transducer and activator of transcription 3	1
25288188	10.1016/j.bmcl.2014.09.001	Signal transducer and activator of transcription 1-alpha/beta	1
25288188	10.1016/j.bmcl.2014.09.001	Molecular identity unknown	1
25288188	10.1016/j.bmcl.2014.09.001	FaDu	1

Data from ChEMBL 36 via Core Engine