Compound Detail

CHEMBL2048872

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N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048872
Phase	Preclinical
Structure Type	MOL
InChI Key	MCUJKPPARUPFJM-UWCCDQBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

379.5

MW (Da)

3.61

ALogP

HBA

HBD

75.4

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H21N3O2S
MW	379.49
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-0.89

Activity Summary

IC50 16 meas. best 9.4

Kd 12 meas. best 9.7

Ki 11 meas. best 10.77

EC50 1 meas. best 6.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	10.77	10.5133	0.0	3
Patatin-like phospholipase domain-containing protein 2 CHEMBL3822353	Ki	10.77	10.77	0.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	9.8	9.44	0.2	3
Serine/threonine-protein kinase pim-1 CHEMBL2147	Kd	9.7	9.35	0.2	2
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	9.64	9.56	0.2	3
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	9.4	8.9	0.4	5
Serine/threonine-protein kinase pim-3 CHEMBL5407	Kd	9.12	9.12	0.8	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Kd	9.06	9.06	0.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	8.72	8.24	1.9	5
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	8.3	7.708	5.0	5
Mitogen-activated protein kinase 15 CHEMBL5198	Kd	8.3	8.3	5.0	1
Unchecked CHEMBL612545	IC50	7.92	7.92	12.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	7.42	7.42	38.0	1
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	7.1	7.1	80.0	1
Calcium/calmodulin-dependent protein kinase type IV CHEMBL2494	Kd	6.44	6.44	360.0	1
Death-associated protein kinase 1 CHEMBL2558	Kd	6.38	6.38	420.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	Kd	6.32	6.32	480.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.17	6.17	670.0	1
Serine/threonine-protein kinase 17B CHEMBL3980	Kd	6.03	6.03	930.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	5.52	5.52	3017.0	1
Unchecked CHEMBL612545	Kd	5.46	5.46	3505.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	4.8	mL.min-1.g-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Patatin-like phospholipase domain-containing protein 2	Ki	=	0.017	nM	10.77	Inhibition of ATGL ubiquitination in human HepG2 cells assessed as inhibition co...	38295689
Serine/threonine-protein kinase pim-1	Ki	=	0.017	nM	10.77	Inhibition of PIM1 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as su...	26505898
Serine/threonine-protein kinase pim-1	Ki	=	0.017	nM	10.77	Inhibition of PIM1 (unknown origin)	24900629
Serine/threonine-protein kinase pim-1	Ki	=	0.1	nM	10.0	Selectivity interaction (Enzymatic assay ) EUB0001547a PIM1	-
Serine/threonine-protein kinase pim-2	Ki	=	0.16	nM	9.8	Inhibition of PIM2 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as su...	26505898
Serine/threonine-protein kinase pim-2	Ki	=	0.16	nM	9.8	Inhibition of PIM2 (unknown origin)	24900629
Serine/threonine-protein kinase pim-1	Kd	=	0.2	nM	9.7	Selectivity interaction (KinomeScan (DiscoverX, competition binding assay)) EUB0...	-
Serine/threonine-protein kinase pim-3	Ki	=	0.23	nM	9.64	Inhibition of PIM3 kinase (unknown origin) using Biotin-AGAGRSRHSSYPAGT-OH as su...	26505898
Serine/threonine-protein kinase pim-3	Ki	=	0.23	nM	9.64	Inhibition of PIM3 (unknown origin)	24900629
Serine/threonine-protein kinase pim-1	IC50	=	0.4	nM	9.4	Inhibition of human PIM1 using full-length BAD as substrate	28341403
Serine/threonine-protein kinase pim-1	IC50	=	0.4	nM	9.4	Inhibition of PIM1 (unknown origin)	30530193
Serine/threonine-protein kinase pim-1	IC50	=	0.4	nM	9.4	Affinity Biochemical interaction: (Mobility shift assay (Caliper Life Sciences, ...	-
Serine/threonine-protein kinase pim-3	Ki	=	0.4	nM	9.4	Selectivity interaction (Enzymatic assay ) EUB0001547a PIM3	-
Serine/threonine-protein kinase pim-3	Kd	=	0.76	nM	9.12	Selectivity interaction (KinomeScan (DiscoverX, competition binding assay)) EUB0...	-
Serine/threonine-protein kinase pim-2	Kd	=	0.88	nM	9.06	Selectivity interaction (KinomeScan (DiscoverX, competition binding assay)) EUB0...	-
Serine/threonine-protein kinase pim-1	Kd	=	1.0	nM	9.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase pim-2	Ki	=	1.92	nM	8.72	Selectivity interaction (Enzymatic assay ) EUB0001547a PIM2	-
Serine/threonine-protein kinase pim-3	IC50	=	1.9	nM	8.72	Inhibition of human PIM3 using full-length BAD as substrate	28341403
Serine/threonine-protein kinase pim-3	IC50	=	1.9	nM	8.72	Inhibition of PIM3 (unknown origin)	30530193
Serine/threonine-protein kinase pim-3	IC50	=	1.9	nM	8.72	Affinity Biochemical interaction: (Mobility shift assay (Caliper Life Sciences, ...	-

Literature References

PubMed	DOI	Target Context	# Activities
37262997	10.1016/j.ejmech.2023.115514	EOL1	8
37262997	10.1016/j.ejmech.2023.115514	MV4-11	8
-	10.6019/CHEMBL5303304	HEK-293T	7
-	10.6019/CHEMBL5303304	Fibroblast	7
33691794	10.1186/s13148-021-01037-1	A549	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
29191878	10.1126/science.aan4368	Unchecked	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	3
37262997	10.1016/j.ejmech.2023.115514	ADMET	2
28341403	10.1016/j.bmc.2017.02.056	Serine/threonine-protein kinase pim-1	2
-	10.6019/CHEMBL5465560	Serine/threonine-protein kinase pim-3	2
-	10.6019/CHEMBL5465560	Serine/threonine-protein kinase pim-1	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
22727640	10.1016/j.bmcl.2012.05.098	Serine/threonine-protein kinase pim-1	2
-	10.6019/CHEMBL5465560	Serine/threonine-protein kinase pim-2	2
-	10.6019/CHEMBL5303304	U2OS	2
22727640	10.1016/j.bmcl.2012.05.098	Serine/threonine-protein kinase pim-3	2
22727640	10.1016/j.bmcl.2012.05.098	Serine/threonine-protein kinase pim-2	2
26505898	10.1021/acs.jmedchem.5b01275	Serine/threonine-protein kinase pim-2	1
26505898	10.1021/acs.jmedchem.5b01275	Serine/threonine-protein kinase pim-1	1

Data from ChEMBL 36 via Core Engine