Compound Detail

CHEMBL444369

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CC(C)c1ccccc1Nc1nnc(SCc2ccco2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL444369
Phase	Preclinical
Structure Type	MOL
InChI Key	QCOPJYWOSKSQNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

4.56

ALogP

HBA

HBD

66.7

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.52

IC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Methionine aminopeptidase 2 CHEMBL3922	Ki	8.52	7.17	3.0	2
Methionine aminopeptidase 2 CHEMBL1075272	Ki	8.3	8.3	5.0	1
ADMET CHEMBL612558	IC50	7.52	7.52	30.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Methionine aminopeptidase 2	Ki	=	3.0	nM	8.52	Inhibition of human recombinant MetAP2	17636946
Methionine aminopeptidase 2	Ki	=	5.0	nM	8.3	Inhibition of mouse recombinant MetAP2	17636946
ADMET	IC50	=	30.0	nM	7.52	Growth inhibition of HUVEC cells by XTT assay	17636946
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Growth inhibition of MS1 cells by XTT assay	17636946
Methionine aminopeptidase 2	Ki	=	1500.0	nM	5.82	Inhibition of human recombinant Mn2+-MetAP2	17636946

PubMed	DOI	Target Context	# Activities
17636946	10.1021/jm061182w	Methionine aminopeptidase 2	4
17636946	10.1021/jm061182w	NON-PROTEIN TARGET	1
17636946	10.1021/jm061182w	ADMET	1

Data from ChEMBL 36 via Core Engine