Compound Detail

CHEMBL55437

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55437
Phase	Preclinical
Structure Type	MOL
InChI Key	FIZXILPZWMCMSD-LFQPHHBNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

603.7

MW (Da)

2.33

ALogP

HBA

HBD

191.4

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.11

IC50 2 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL3160	Ki	9.11	9.11	0.8	2
L1210 CHEMBL386	IC50	6.31	6.24	490.0	2
Thymidylate synthase CHEMBL5328	Ki	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	0.78	nM	9.11	Binding affinity against thymidylate synthase from L1210 mouse leukemia cells	10821704
Thymidylate synthase	Ki	=	0.78	nM	9.11	Tested for inhibitory activity against thymidylate synthase of L1210 cells	11714600
L1210	IC50	=	490.0	nM	6.31	Compound was tested for the inhibition of L1210 cell growth in mouse.	10821704
L1210	IC50	=	680.0	nM	6.17	Compound was tested for the inhibition of L1210: 1565 cell growth in mouse.	10821704
Thymidylate synthase	Ki	=	6000.0	nM	5.22	Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]...	10821704

PubMed	DOI	Target Context	# Activities
10821704	10.1021/jm991119p	Thymidylate synthase	2
10821704	10.1021/jm991119p	L1210	2
11714600	10.1016/s0960-894x(01)00612-6	Thymidylate synthase	1

Data from ChEMBL 36 via Core Engine