Compound Detail

CHEMBL294871

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CN(Cc1ccnc(CO)c1)c1ccc2c3c(cccc13)C(N)=N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL294871
Phase	Preclinical
Structure Type	MOL
InChI Key	SFUFTYNMNIMJBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

2.71

ALogP

HBA

HBD

74.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.89

Ki 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.75	7.75	18.0	1
L1210 CHEMBL386	IC50	5.89	5.89	1300.0	1
CCRF-CEM CHEMBL382	IC50	5.52	5.52	3000.0	1
GC3/MTK- CHEMBL614157	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	18.0	nM	7.75	Inhibitory effect against recombinant human thymidylate synthase	7783121
L1210	IC50	=	1300.0	nM	5.89	Compound is screened for cell growth inhibition against L1210 murine leukemia tu...	7783121
CCRF-CEM	IC50	=	3000.0	nM	5.52	Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu...	7783121
GC3/MTK-	IC50	=	11000.0	nM	4.96	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