Compound Detail

CHEMBL55884

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CN(Cc1ccncc1)c1ccc2c3c(cccc13)C(N)=N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55884
Phase	Preclinical
Structure Type	MOL
InChI Key	HYJQLWHIPFIAEG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

3.22

ALogP

HBA

HBD

54.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.02

Ki 2 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.77	7.77	17.0	1
L1210 CHEMBL386	IC50	7.02	7.02	95.0	1
CCRF-CEM CHEMBL382	IC50	5.62	5.62	2400.0	1
GC3/MTK- CHEMBL614157	IC50	5.32	5.32	4800.0	1
Thymidylate synthase CHEMBL6137	Ki	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	17.0	nM	7.77	Inhibitory effect against recombinant human thymidylate synthase	7783121
L1210	IC50	=	95.0	nM	7.02	Compound is screened for cell growth inhibition against L1210 murine leukemia tu...	7783121
CCRF-CEM	IC50	=	2400.0	nM	5.62	Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu...	7783121
GC3/MTK-	IC50	=	4800.0	nM	5.32	Compound is screened for cell growth inhibition against GC3/MTK-cell line, a hum...	7783121
Thymidylate synthase	Ki	=	6000.0	nM	5.22	Inhibitory effect against Escherichia coli thymidylate synthase	7783121

PubMed	DOI	Target Context	# Activities
7783121	10.1021/jm00011a009	Thymidylate synthase	2
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