Compound Detail

CHEMBL275925

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S=C(NN=C(c1ccccn1)c1ccccn1)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL275925
Phase	Preclinical
Structure Type	MOL
InChI Key	VNUVYYRRCULWPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

3.22

ALogP

HBA

HBD

62.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	8.0	8.0	10.0	1
SK-N-MC CHEMBL614163	IC50	8.0	7.9	10.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-N-MC	IC50	=	10.0	nM	8.0	Antiproliferative activity against human SK-N-MC cells after 96 hrs by MTT assay	17064069
SK-N-MC	IC50	=	10.0	nM	8.0	Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay	17602603
HL-60	IC50	=	10.0	nM	8.0	Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay	19090766
SK-N-MC	IC50	=	20.0	nM	7.7	Antiproliferative activity at human SK-N-MC cells after 72 hrs by MTT assay	22861499

PubMed	DOI	Target Context	# Activities
17064069	10.1021/jm0606342	No relevant target	1
17064069	10.1021/jm0606342	SK-N-MC	1
17602603	10.1021/jm070445z	No relevant target	1
17602603	10.1021/jm070445z	SK-N-MC	1
19090766	10.1021/jm801012z	No relevant target	1
19090766	10.1021/jm801012z	HL-60	1
19601577	10.1021/jm900552r	No relevant target	1
20163897	10.1016/j.ejmech.2010.01.028	Mycobacterium tuberculosis	1
20163897	10.1016/j.ejmech.2010.01.028	J774	1
20163897	10.1016/j.ejmech.2010.01.028	Unchecked	1
22861499	10.1021/jm300768u	SK-N-MC	1

Data from ChEMBL 36 via Core Engine