Compound Detail

CHEMBL56523

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Cc1ccc2c3c(ccc(N(C)Cc4ccncc4)c13)N=C2N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56523
Phase	Preclinical
Structure Type	MOL
InChI Key	GLAAJJXPUUQAKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

3.53

ALogP

HBA

HBD

54.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.8

Ki 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	8.22	8.22	6.0	1
L1210 CHEMBL386	IC50	6.8	6.8	160.0	1
CCRF-CEM CHEMBL382	IC50	6.36	6.36	440.0	1
Thymidylate synthase CHEMBL6137	Ki	6.22	6.22	600.0	1
GC3/MTK- CHEMBL614157	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	6.0	nM	8.22	Inhibitory effect against recombinant human thymidylate synthase	7783121
L1210	IC50	=	160.0	nM	6.8	Compound is screened for cell growth inhibition against L1210 murine leukemia tu...	7783121
CCRF-CEM	IC50	=	440.0	nM	6.36	Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu...	7783121
Thymidylate synthase	Ki	=	600.0	nM	6.22	Inhibitory effect against Escherichia coli thymidylate synthase	7783121
GC3/MTK-	IC50	=	1100.0	nM	5.96	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	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