Compound Detail

CHEMBL5074659

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CCN(CC)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5074659
Phase	Preclinical
Structure Type	MOL
InChI Key	LDPIGJFRLSDJHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

3.07

ALogP

HBA

HBD

66.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A2 CHEMBL3356	IC50	6.3	6.3	500.0	1
DNA-directed RNA polymerase I subunit RPA1 CHEMBL3286067	IC50	6.22	6.22	600.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A2	IC50	=	500.0	nM	6.3	Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect c...	35450366
DNA-directed RNA polymerase I subunit RPA1	IC50	=	600.0	nM	6.22	Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation mea...	35450366
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3800.0	nM	5.42	Inhibition on hERG expressed in HEK293 cells by Qpatch method	35450366

PubMed	DOI	Target Context	# Activities
35450366	10.1021/acsmedchemlett.1c00660	Cytochrome P450 1A2	1
35450366	10.1021/acsmedchemlett.1c00660	DNA-directed RNA polymerase I subunit RPA1	1
35450366	10.1021/acsmedchemlett.1c00660	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine