Compound Detail

CHEMBL301423

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301423
Phase	Preclinical
Structure Type	MOL
InChI Key	QDHQRSGEHWQARM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

4.30

ALogP

HBA

HBD

49.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.37

Ki 2 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	6.41	6.41	390.0	1
Thymidylate synthase CHEMBL6137	Ki	6.35	6.35	450.0	1
CCRF-CEM CHEMBL382	IC50	5.37	5.37	4300.0	1
L1210 CHEMBL386	IC50	5.37	5.37	4300.0	1
GC3/MTK- CHEMBL614157	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	390.0	nM	6.41	Inhibition of human Thymidylate synthase (Ki)	2066965
Thymidylate synthase	Ki	=	450.0	nM	6.35	Inhibition of Thymidylate synthase of Escherichia coli (Ki)	2066965
L1210	IC50	=	4300.0	nM	5.37	Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas...	2066965
CCRF-CEM	IC50	=	4300.0	nM	5.37	Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien...	2066965
GC3/MTK-	IC50	=	4300.0	nM	5.37	Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient...	2066965

PubMed	DOI	Target Context	# Activities
8632414	10.1021/jm9502652	Thymidylate synthase	4
2066965	10.1021/jm00111a001	Thymidylate synthase	4
8632414	10.1021/jm9502652	L1210	2
8632414	10.1021/jm9502652	CCRF-CEM	2
8632414	10.1021/jm9502652	GC3/MTK-	2
2066965	10.1021/jm00111a001	L1210	1
2066965	10.1021/jm00111a001	CCRF-CEM	1
2066965	10.1021/jm00111a001	GC3/MTK-	1

Data from ChEMBL 36 via Core Engine