Compound Detail

CHEMBL222252

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CCN(CC)CCNc1c2ccccc2nc2c1[nH]c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222252
Phase	Preclinical
Structure Type	MOL
InChI Key	BWWJYRDFOAYKCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

4.62

ALogP

HBA

HBD

44.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.96	6.96	110.0	2
HepG2 CHEMBL395	IC50	6.7	6.61	200.0	2
Raji CHEMBL614628	IC50	6.16	6.16	700.0	1
CA46 CHEMBL612566	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	110.0	nM	6.96	Cytotoxicity against human HCT116 cells after 96 hrs by MTS assay	22691117
HCT-116	IC50	=	110.0	nM	6.96	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	34710743
HepG2	IC50	=	200.0	nM	6.7	Growth inhibition in HepG2 cells after 5 days	17346034
HepG2	IC50	=	300.0	nM	6.52	Growth inhibition in HepG2 cells after 7 days	17346034
Raji	IC50	=	700.0	nM	6.16	Cytotoxicity against human Raji cells after 96 hrs by MTS assay	22691117
CA46	IC50	=	10000.0	nM	5.0	Cytotoxicity against human CA46 cells after 24 hrs by MTS assay	22691117

PubMed	DOI	Target Context	# Activities
22691117	10.1021/jm300282c	Nucleic Acid	4
17346034	10.1021/jm0610088	Unchecked	3
17346034	10.1021/jm0610088	HepG2	3
17346034	10.1021/jm0610088	CA46	1
17346034	10.1021/jm0610088	Ramos	1
22691117	10.1021/jm300282c	CA46	1
22691117	10.1021/jm300282c	Raji	1
22691117	10.1021/jm300282c	HCT-116	1
35716866	10.1016/j.bmcl.2022.128862	Unchecked	1
34710743	10.1016/j.ejmech.2021.113938	HCT-116	1

Data from ChEMBL 36 via Core Engine