Compound Detail

CHEMBL55361

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CNC1=Nc2ccc(N(C)Cc3ccncc3)c3cccc1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55361
Phase	Preclinical
Structure Type	MOL
InChI Key	AXSDOWPMFRHNMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

3.48

ALogP

HBA

HBD

40.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.72

Ki 1 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	6.57	6.57	270.0	1
L1210 CHEMBL386	IC50	5.72	5.72	1900.0	1
CCRF-CEM CHEMBL382	IC50	5.29	5.29	5100.0	1
GC3/MTK- CHEMBL614157	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	270.0	nM	6.57	Inhibitory effect against recombinant human thymidylate synthase	7783121
L1210	IC50	=	1900.0	nM	5.72	Compound is screened for cell growth inhibition against L1210 murine leukemia tu...	7783121
CCRF-CEM	IC50	=	5100.0	nM	5.29	Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu...	7783121
GC3/MTK-	IC50	=	23000.0	nM	4.64	Compound is screened for cell growth inhibition against GC3/MTK-cell line, a hum...	7783121

PubMed	DOI	Target Context	# Activities
7783121	10.1021/jm00011a009	Thymidylate synthase	1
7783121	10.1021/jm00011a009	L1210	1
7783121	10.1021/jm00011a009	CCRF-CEM	1
7783121	10.1021/jm00011a009	GC3/MTK-	1
7783121	10.1021/jm00011a009	Unchecked	1

Data from ChEMBL 36 via Core Engine