Compound Detail

CHEMBL583789

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C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL583789
Phase	Preclinical
Structure Type	MOL
InChI Key	KERGYASDYSCRBT-MFKUBSTISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

2.53

ALogP

HBA

HBD

68.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.7

Kd 1 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	Kd	7.32	7.32	48.0	1
U-937 CHEMBL612794	IC50	5.7	5.7	2000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.96	11100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	Kd	=	48.0	nM	7.32	Binding affinity to zinc assessed as formation of zinc-compound complex by EGTA ...	19708658
U-937	IC50	=	2000.0	nM	5.7	Cytotoxicity against human U937 cells after 72 hrs by sulforhodamine B assay	19708658
NON-PROTEIN TARGET	IC50	=	11100.0	nM	4.96	Cytotoxicity against human U937 cells assessed as cell death after 72 hrs by sul...	25856364

PubMed	DOI	Target Context	# Activities
19708658	10.1021/jm900722z	U-937	5
25856364	10.1021/acs.jmedchem.5b00413	NON-PROTEIN TARGET	2
19708658	10.1021/jm900722z	Caspase-3	1
19708658	10.1021/jm900722z	No relevant target	1
25856364	10.1021/acs.jmedchem.5b00413	Liver microsome	1
25856364	10.1021/acs.jmedchem.5b00413	Mus musculus	1

Data from ChEMBL 36 via Core Engine