Compound Detail

CHEMBL3955340

Enter ChEMBL ID:

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

Cc1c2cnccc2c(C(=O)NCCN)c2[nH]c3ccccc3c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3955340
Phase	Preclinical
Structure Type	MOL
InChI Key	NZXKOFLAXXFPIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

2.87

ALogP

HBA

HBD

83.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	IC50	5.85	5.85	1400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.66	5.64	2200.0	2

Parameter	Value	Units	Species
Ka	1.82	10'5/M	-
Ka	14.5	10'5/M	-
Ka	22.3	10'5/M	-
Ka	4.83	10'5/M	-
Ka	14.5	10'5/M	-
Ka	5.31	10'5/M	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mus musculus	IC50	=	1400.0	nM	5.85	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability...	28063783
NON-PROTEIN TARGET	IC50	=	2200.0	nM	5.66	Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi...	28063783
NON-PROTEIN TARGET	IC50	=	2400.0	nM	5.62	Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ...	28063783

PubMed	DOI	Target Context	# Activities
28063783	10.1016/j.bmc.2016.12.031	Unchecked	9
28063783	10.1016/j.bmc.2016.12.031	NON-PROTEIN TARGET	2
28063783	10.1016/j.bmc.2016.12.031	Mus musculus	1

Data from ChEMBL 36 via Core Engine