Compound Detail

CHEMBL3764179

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c1cnc2[nH]cc(CCCn3cc(-c4c[nH]c5ncccc45)nn3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764179
Phase	Preclinical
Structure Type	MOL
InChI Key	LHTZITFSNCFCEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

3.33

ALogP

HBA

HBD

88.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	5.21	5.205	6100.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.43	4.43	36900.0	1
MCF7 CHEMBL387	IC50	4.22	4.22	60700.0	1
K562 CHEMBL385	IC50	4.18	4.18	66600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin E1	IC50	=	6100.0	nM	5.21	Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected i...	26741853
Cyclin-dependent kinase 2/cyclin E1	IC50	=	6309.57	nM	5.2	Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected i...	26741853
NON-PROTEIN TARGET	IC50	=	36900.0	nM	4.43	Cytotoxicity against human G361 cells assessed as cell viability after 72 hrs by...	26741853
MCF7	IC50	=	60700.0	nM	4.22	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	26741853
K562	IC50	=	66600.0	nM	4.18	Cytotoxicity against human K562 cells assessed as cell viability after 72 hrs by...	26741853

PubMed	DOI	Target Context	# Activities
26741853	10.1016/j.ejmech.2015.12.023	Cyclin-dependent kinase 2/cyclin E1	2
26741853	10.1016/j.ejmech.2015.12.023	K562	2
26741853	10.1016/j.ejmech.2015.12.023	MCF7	2
26741853	10.1016/j.ejmech.2015.12.023	NON-PROTEIN TARGET	2
26741853	10.1016/j.ejmech.2015.12.023	G-361	1

Data from ChEMBL 36 via Core Engine