Compound Detail

CHEMBL5575835

Enter ChEMBL ID:

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

Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCN2CCNCC2)cn3C)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5575835
Phase	Preclinical
Structure Type	MOL
InChI Key	VAPFVINNTWFRHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.6

MW (Da)

3.04

ALogP

HBA

HBD

61.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 5.59

EC50 5 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.59	5.59	2551.0	1
HeLa CHEMBL399	EC50	5.11	5.11	7780.0	1
Aurora kinase B CHEMBL2185	IC50	4.9	4.9	12680.0	1
MCF7 CHEMBL387	EC50	4.8	4.8	15810.0	1
MIA PaCa-2 CHEMBL614725	EC50	4.78	4.78	16430.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	4.75	4.75	17600.0	1
Raji CHEMBL614628	EC50	4.72	4.72	18820.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	4.66	4.66	21690.0	1
A-375 CHEMBL613859	EC50	4.61	4.61	24310.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	4.34	4.34	45160.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	4.24	4.24	57780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2551.0	nM	5.59	Inhibition of full-length N-terminal GST-tagged human CDK5 (1 to 292 residues) /...	39038808
HeLa	EC50	=	7780.0	nM	5.11	Cytotoxicity against human HeLa cells incubated for 48 to 72 hrs by MTT assay	39038808
Aurora kinase B	IC50	=	12680.0	nM	4.9	Inhibition of human wild type Aurora B preincubated for 30 mins followed by ATP ...	39038808
MCF7	EC50	=	15810.0	nM	4.8	Cytotoxicity against human MCF7 cells incubated for 48 to 72 hrs by MTT assay	39038808
MIA PaCa-2	EC50	=	16430.0	nM	4.78	Cytotoxicity against human MIA PaCa-2 cells incubated for 48 to 72 hrs by MTT as...	39038808
Glycogen synthase kinase-3 alpha	IC50	=	17600.0	nM	4.75	Inhibition of full-length N-terminal GST-tagged human GSK3alpha (1 to 483 residu...	39038808
Raji	EC50	=	18820.0	nM	4.72	Cytotoxicity against human Raji cells incubated for 48 to 72 hrs by MTT assay	39038808
CDK9/cyclin T1	IC50	=	21690.0	nM	4.66	Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /...	39038808
A-375	EC50	=	24310.0	nM	4.61	Cytotoxicity against human A-375 cells incubated for 48 to 72 hrs by MTT assay	39038808
CDK2/Cyclin A2	IC50	=	45160.0	nM	4.34	Inhibition of full-length N-terminal GST-tagged human CDK2 (1 to 298 residues) /...	39038808
Glycogen synthase kinase-3 beta	IC50	=	57780.0	nM	4.24	Inhibition of full-length N-terminal GST-tagged human GSK3beta (1 to 420 residue...	39038808

PubMed	DOI	Target Context	# Activities
39038808	10.1021/acs.jmedchem.4c00718	HeLa	14
39038808	10.1021/acs.jmedchem.4c00718	ADMET	5
39038808	10.1021/acs.jmedchem.4c00718	Serine/threonine-protein kinase haspin	2
39038808	10.1021/acs.jmedchem.4c00718	Raji	1
39038808	10.1021/acs.jmedchem.4c00718	A-375	1
39038808	10.1021/acs.jmedchem.4c00718	MIA PaCa-2	1
39038808	10.1021/acs.jmedchem.4c00718	MCF7	1
39038808	10.1021/acs.jmedchem.4c00718	IEC-6	1
39038808	10.1021/acs.jmedchem.4c00718	CDK2/Cyclin A2	1
39038808	10.1021/acs.jmedchem.4c00718	Cyclin-dependent kinase 5/CDK5 activator 1	1
39038808	10.1021/acs.jmedchem.4c00718	CDK9/cyclin T1	1
39038808	10.1021/acs.jmedchem.4c00718	Glycogen synthase kinase-3 alpha	1
39038808	10.1021/acs.jmedchem.4c00718	Glycogen synthase kinase-3 beta	1
39038808	10.1021/acs.jmedchem.4c00718	Cyclin-dependent kinase 1/cyclin B1	1
39038808	10.1021/acs.jmedchem.4c00718	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine