Compound Detail

CHEMBL301218

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301218
Phase	Preclinical
Structure Type	MOL
InChI Key	JUPIKZCYHKMLSJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

4.24

ALogP

HBA

HBD

54.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.68

Ki 1 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.35	7.35	45.0	1
L1210 CHEMBL386	IC50	5.68	5.68	2100.0	1
CCRF-CEM CHEMBL382	IC50	5.23	5.23	5900.0	1
GC3/MTK- CHEMBL614157	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	45.0	nM	7.35	Inhibitory effect against recombinant human thymidylate synthase	7783121
L1210	IC50	=	2100.0	nM	5.68	Compound is screened for cell growth inhibition against L1210 murine leukemia tu...	7783121
CCRF-CEM	IC50	=	5900.0	nM	5.23	Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu...	7783121
GC3/MTK-	IC50	=	12000.0	nM	4.92	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