Compound Detail

CHEMBL229627

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Cc1cccc2nc3c(n12)C(=O)C(=O)c1cccnc1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229627
Phase	Preclinical
Structure Type	MOL
InChI Key	SSOREUPMLYAZHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

2.08

ALogP

HBA

HBD

64.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.89	5.89	1277.0	1
SK-MEL-2 CHEMBL614917	IC50	5.87	5.87	1360.0	1
HCT-15 CHEMBL612263	IC50	5.84	5.84	1452.0	1
SK-OV-3 CHEMBL614925	IC50	5.78	5.78	1653.0	1
XF498 CHEMBL613533	IC50	5.59	5.59	2568.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1277.0	nM	5.89	Anticancer activity against human A549 cells after 48 hrs by SRB assay	17070967
SK-MEL-2	IC50	=	1360.0	nM	5.87	Anticancer activity against human SK-MEL-2 cells after 48 hrs by SRB assay	17070967
HCT-15	IC50	=	1452.0	nM	5.84	Anticancer activity against human HCT15 cells after 48 hrs by SRB assay	17070967
SK-OV-3	IC50	=	1653.0	nM	5.78	Anticancer activity against human SKOV3 cells after 48 hrs by SRB assay	17070967
XF498	IC50	=	2568.0	nM	5.59	Anticancer activity against human XF498 cells after 48 hrs by SRB assay	17070967

PubMed	DOI	Target Context	# Activities
17070967	10.1016/j.ejmech.2006.09.007	A549	1
17070967	10.1016/j.ejmech.2006.09.007	SK-OV-3	1
17070967	10.1016/j.ejmech.2006.09.007	SK-MEL-2	1
17070967	10.1016/j.ejmech.2006.09.007	XF498	1
17070967	10.1016/j.ejmech.2006.09.007	HCT-15	1

Data from ChEMBL 36 via Core Engine