Compound Detail

CHEMBL3675442

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CN(C)C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3675442
Phase	Preclinical
Structure Type	MOL
InChI Key	AAEAMMIUQZAASJ-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

2.44

ALogP

HBA

HBD

84.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Molecular identity unknown CHEMBL612546	IC50	10.1	10.1	0.1	1
Aurora kinase B CHEMBL2185	IC50	8.62	8.62	2.4	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	8.59	8.525	2.6	2
Aurora kinase A CHEMBL4722	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Molecular identity unknown	IC50	=	0.08	nM	10.1	Inhibition of PI3K/Akt/mTOR pathway in human MDA-MB-468 cells assessed as reduct...	34596404
Aurora kinase B	IC50	=	2.4	nM	8.62	Enzyme Assay: The Aurora assays described here are performed on two Caliper Life...	-
Ribosomal protein S6 kinase beta-1	IC50	=	2.6	nM	8.59	Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residue...	34596404
Ribosomal protein S6 kinase beta-1	IC50	=	3.5	nM	8.46	Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plate...	-
Aurora kinase A	IC50	=	130.0	nM	6.89	Enzyme Assay: The Aurora assays described here are performed on two Caliper Life...	-

PubMed	DOI	Target Context	# Activities
34596404	10.1021/acs.jmedchem.1c01087	Ribosomal protein S6 kinase beta-1	1
34596404	10.1021/acs.jmedchem.1c01087	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine