Compound Detail

CHEMBL2181585

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CCN(CC)CCN1C(=O)c2ccc3c4cccc5c(N6CCNCC6)ccc(c6ccc(c2c36)C1=O)c54

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181585
Phase	Preclinical
Structure Type	MOL
InChI Key	NDJVSFSFJHWFPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.6

MW (Da)

5.08

ALogP

HBA

HBD

55.9

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.1	6.1	800.0	1
HeLa CHEMBL399	IC50	5.52	5.52	3000.0	1
A549 CHEMBL392	IC50	5.4	5.4	4000.0	1
HCT-15 CHEMBL612263	IC50	5.33	5.33	4700.0	1
MCF7 CHEMBL387	IC50	5.26	5.26	5500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	800.0	nM	6.1	Binding affinity to TSG4 primer DNA (unknown origin) assessed as inhibition of t...	23321015
HeLa	IC50	=	3000.0	nM	5.52	Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by...	22104143
A549	IC50	=	4000.0	nM	5.4	Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by...	22104143
HCT-15	IC50	=	4700.0	nM	5.33	Cytotoxicity against human HCT15 cells assessed as cell viability after 72 hrs b...	22104143
MCF7	IC50	=	5500.0	nM	5.26	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	22104143

PubMed	DOI	Target Context	# Activities
23321015	10.1016/j.bmc.2012.12.020	Unchecked	15
23321015	10.1016/j.bmc.2012.12.020	A549	13
22104143	10.1016/j.bmcl.2011.10.089	Nucleic Acid	12
22104143	10.1016/j.bmcl.2011.10.089	A549	4
22104143	10.1016/j.bmcl.2011.10.089	No relevant target	3
22104143	10.1016/j.bmcl.2011.10.089	HeLa	1
22104143	10.1016/j.bmcl.2011.10.089	HCT-15	1
22104143	10.1016/j.bmcl.2011.10.089	MCF7	1

Data from ChEMBL 36 via Core Engine