Compound Detail

CHEMBL56992

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CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56992
Phase	Preclinical
Structure Type	MOL
InChI Key	AQKMQZWBRUPSMK-UHFFFAOYSA-N
Parent Compound	CHEMBL9728
Active Moiety	CHEMBL9728

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

3.03

ALogP

HBA

HBD

81.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.39

Ki 2 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	5.52	5.52	3000.0	1
CCRF-CEM CHEMBL382	IC50	5.39	5.39	4100.0	1
L1210 CHEMBL386	IC50	5.22	5.22	6000.0	1
GC3/MTK- CHEMBL614157	IC50	4.8	4.8	16000.0	1
Thymidylate synthase CHEMBL6137	Ki	4.42	4.42	38000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	3000.0	nM	5.52	Inhibition of human Thymidylate synthase (Ki)	2066965
CCRF-CEM	IC50	=	4100.0	nM	5.39	Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien...	2066965
L1210	IC50	=	6000.0	nM	5.22	Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas...	2066965
GC3/MTK-	IC50	=	16000.0	nM	4.8	Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient...	2066965
Thymidylate synthase	Ki	=	38000.0	nM	4.42	Inhibition of Thymidylate synthase of Escherichia coli (Ki)	2066965

PubMed	DOI	Target Context	# Activities
2066965	10.1021/jm00111a001	Thymidylate synthase	4
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