Compound Detail

CHEMBL307137

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Cc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL307137
Phase	Preclinical
Structure Type	MOL
InChI Key	XOSWZVVCHBBRAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

0.97

ALogP

HBA

HBD

193.3

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.55	7.55	28.0	2
L1210 CHEMBL386	IC50	7.38	7.166	42.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	28.0	nM	7.55	Inhibition of cell growth against WI-L2 cells	2918496
Unchecked	IC50	=	28.0	nM	7.55	Compound was evaluated for cell growth inhibition of human (WI-L2) leukemic cell...	1992122
L1210	IC50	=	42.0	nM	7.38	Inhibition of cell growth against L1210 murine leukemia cells	2918496
L1210	IC50	=	42.0	nM	7.38	Compound was measured for growth inhibition of L1210 cells in standard medium	2918496
L1210	IC50	=	42.0	nM	7.38	Compound was evaluated for cell growth inhibition of murine (L1210) leukemic cel...	1992122
L1210	IC50	=	130.0	nM	6.89	Compound was measured for growth inhibition of L1210 cells in the presence of th...	2918496
L1210	IC50	=	160.0	nM	6.8	Compound was measured for growth inhibition of L1210 cells in the presence of hy...	2918496

PubMed	DOI	Target Context	# Activities
2918496	10.1021/jm00123a001	L1210	5
2918496	10.1021/jm00123a001	ADMET	3
2918496	10.1021/jm00123a001	Dihydrofolate reductase	1
2918496	10.1021/jm00123a001	Unchecked	1
1992122	10.1021/jm00105a036	Dihydrofolate reductase	1
1992122	10.1021/jm00105a036	L1210	1
1992122	10.1021/jm00105a036	Unchecked	1

Data from ChEMBL 36 via Core Engine