Compound Detail

CHEMBL428862

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Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428862
Phase	Preclinical
Structure Type	MOL
InChI Key	HQUYUYFCWLLOEV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

1.16

ALogP

HBA

HBD

206.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.96

Ki 2 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	9.96	9.53	0.1	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.91	6.91	123.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	0.11	nM	9.96	Inhibition of cell growth of murine L-1210 cells	3373490
L1210	IC50	=	0.13	nM	9.89	Compound was evaluated for inhibitory effect on growth of L1210 cells at IC50 (n...	2423690
L1210	IC50	=	1.8	nM	8.74	Concentration required to inhibit the growth of L1210 cells.	9022805
NON-PROTEIN TARGET	IC50	=	123.0	nM	6.91	Concentration required to inhibit the growth of chang liver cells.	9022805

PubMed	DOI	Target Context	# Activities
9022805	10.1021/jm950553y	Mus musculus	24
3373490	10.1021/jm00401a023	HL-60	7
2423690	10.1021/jm00156a029	L1210	4
2423690	10.1021/jm00156a029	P388	4
2423690	10.1021/jm00156a029	Dihydrofolate reductase	1
3373490	10.1021/jm00401a023	L1210	1
3373490	10.1021/jm00401a023	Dihydrofolate reductase	1
9022805	10.1021/jm950553y	L1210	1
9022805	10.1021/jm950553y	NON-PROTEIN TARGET	1
3754585	10.1021/jm00155a021	P388	1
3754585	10.1021/jm00155a021	L1210	1

Data from ChEMBL 36 via Core Engine