Compound Detail

CHEMBL3809691

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Cc1nc2cccc3c2nc1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3809691
Phase	Preclinical
Structure Type	MOL
InChI Key	DDQXBYGNFGPJRL-CLZWFORCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

3.52

ALogP

HBA

HBD

82.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.52

EC50 1 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	9.52	8.205	0.3	2
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	9.3	9.3	0.5	1
Serine/threonine-protein kinase PIM CHEMBL3559682	IC50	7.6	7.6	25.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.82	6.82	151.0	1
Mus musculus CHEMBL375	EC50	5.44	5.44	3600.0	1
MV4-11 CHEMBL613835	IC50	4.45	4.45	35500.0	1
HCT-116 CHEMBL394	IC50	4.34	4.34	45300.0	1

Parameter	Value	Units	Species
CL	7.833	mL.min-1.kg-1	Rattus norvegicus
CL	14.0	%	Rattus norvegicus
F	48.0	%	Rattus norvegicus
Fu	0.007	-	Rattus norvegicus
Fu	0.0084	-	Mus musculus
T1/2	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	0.3	nM	9.52	Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as p...	27096050
Serine/threonine-protein kinase pim-2	IC50	=	0.5	nM	9.3	Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as p...	27096050
Serine/threonine-protein kinase PIM	IC50	=	25.0	nM	7.6	Inhibition of Pim1/2 in human KMS-12-BM cells assessed as phosphorylation of ful...	27096050
Serine/threonine-protein kinase pim-1	IC50	=	130.0	nM	6.89	Inhibition of human PIM1 by ADP Glo luminescent assay	38164076
NON-PROTEIN TARGET	IC50	=	151.0	nM	6.82	Cytotoxicity against human KMS-12-BM cells after 72 hrs by cell titer-glo lumine...	27096050
Mus musculus	EC50	=	3600.0	nM	5.44	In vivo inhibition of Pim1/2-mediated BAD protein phosphorylation at Ser-112 in ...	27096050
MV4-11	IC50	=	35500.0	nM	4.45	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	38164076
HCT-116	IC50	=	45300.0	nM	4.34	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	38164076

PubMed	DOI	Target Context	# Activities
27096050	10.1021/acsmedchemlett.5b00403	Mus musculus	10
27096050	10.1021/acsmedchemlett.5b00403	Rattus norvegicus	5
27096050	10.1021/acsmedchemlett.5b00403	NON-PROTEIN TARGET	3
27096050	10.1021/acsmedchemlett.5b00403	Liver microsome	2
27096050	10.1021/acsmedchemlett.5b00403	Serine/threonine-protein kinase pim-2	2
27096050	10.1021/acsmedchemlett.5b00403	Molecular identity unknown	2
27096050	10.1021/acsmedchemlett.5b00403	Casein kinase II subunit alpha	2
27096050	10.1021/acsmedchemlett.5b00403	Serine/threonine-protein kinase pim-1	2
27096050	10.1021/acsmedchemlett.5b00403	Homeodomain-interacting protein kinase 3	1
27096050	10.1021/acsmedchemlett.5b00403	Casein kinase I isoform gamma-2	1
27096050	10.1021/acsmedchemlett.5b00403	Casein kinase I isoform epsilon	1
38164076	10.1021/acs.jmedchem.3c01802	HCT-116	1
27096050	10.1021/acsmedchemlett.5b00403	Serine/threonine-protein kinase haspin	1
27096050	10.1021/acsmedchemlett.5b00403	Mitogen-activated protein kinase 15	1
27096050	10.1021/acsmedchemlett.5b00403	Myosin light chain kinase family member 4	1
27096050	10.1021/acsmedchemlett.5b00403	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
27096050	10.1021/acsmedchemlett.5b00403	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27096050	10.1021/acsmedchemlett.5b00403	Dual specificity protein kinase CLK1	1
27096050	10.1021/acsmedchemlett.5b00403	No relevant target	1
27096050	10.1021/acsmedchemlett.5b00403	Serine/threonine-protein kinase PIM	1

Data from ChEMBL 36 via Core Engine