Compound Detail

CHEMBL1958420

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COC1CCN(c2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1958420
Phase	Preclinical
Structure Type	MOL
InChI Key	QHAATMMXBJGPGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

1.93

ALogP

HBA

HBD

86.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.52

Ki 1 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	Ki	9.7	9.7	0.2	1
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) CHEMBL2111377	EC50	6.52	6.52	300.0	1
HCT-116 CHEMBL394	EC50	6.28	6.28	520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	Ki	=	0.2	nM	9.7	Inhibition of human CDC7/DBF4 expressed using baculovirus expression system asse...	22326396
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	EC50	=	300.0	nM	6.52	Inhibition of CDC7/DBF4-mediated MCM2 phosphorylation in human HCT116 cells afte...	22326396
HCT-116	EC50	=	520.0	nM	6.28	Cytotoxicity against human HCT116 cells after 3 days by CellTitre Glo assay	22326396

PubMed	DOI	Target Context	# Activities
22326396	10.1016/j.bmcl.2012.01.041	CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	2
22326396	10.1016/j.bmcl.2012.01.041	HCT-116	1

Data from ChEMBL 36 via Core Engine