Compound Detail

CHEMBL88776

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CN(C)CCNC(=O)c1cccc2c1Oc1ccccc1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88776
Phase	Preclinical
Structure Type	MOL
InChI Key	ARFOZXZKCVQFNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.3

MW (Da)

2.88

ALogP

HBA

HBD

50.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	7.85	7.85	14.0	1
P388 CHEMBL389	IC50	5.75	5.75	1800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	14.0	nM	7.85	Concentration required to inhibit growth of murine leukemia (L1210) cells in cul...	3351846
P388	IC50	=	1800.0	nM	5.75	Inhibitory activity against mutant murine leukemia cell line P388/AMSA	1310119
NON-PROTEIN TARGET	IC50	=	3000.0	nM	5.52	Cytotoxicity measured on wild-type P388 murine leukemia cells	1310119

PubMed	DOI	Target Context	# Activities
3351846	10.1021/jm00399a003	Mus musculus	3
3351846	10.1021/jm00399a003	Calf thymus DNA	2
1310119	10.1021/jm00080a009	Unchecked	2
3351846	10.1021/jm00399a003	L1210	1
3351846	10.1021/jm00399a003	P388	1
1310119	10.1021/jm00080a009	No relevant target	1
1310119	10.1021/jm00080a009	Nucleic Acid	1
1310119	10.1021/jm00080a009	NON-PROTEIN TARGET	1
1310119	10.1021/jm00080a009	P388	1

Data from ChEMBL 36 via Core Engine