Compound Detail

CHEMBL1667969

SAR-407899 FREE BASE

🧪 Phase II

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🧪 Phase II

O=c1[nH]ccc2cc(OC3CCNCC3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1667969
Name	SAR-407899 FREE BASE
Phase	Phase II
Structure Type	MOL
InChI Key	IPEXHQGMTHOKQV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

244.3

MW (Da)

1.66

ALogP

HBA

HBD

54.1

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C14H16N2O2
MW	244.29
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	0.16

Activity Summary

Kd 14 meas. best 8.4

IC50 3 meas. best 6.91

Ki 2 meas. best 7.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent protein kinase 1 CHEMBL4273	Kd	8.4	8.4	4.0	1
Unchecked CHEMBL612545	Kd	8.22	8.16	6.0	2
Serine/threonine-protein kinase N2 CHEMBL3032	Kd	8.1	8.1	8.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Kd	8.0	8.0	10.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	7.92	7.92	12.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Kd	7.89	7.89	13.0	1
Uncharacterized protein FLJ45252 CHEMBL4105933	Kd	7.89	7.89	13.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	7.89	7.89	13.0	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	7.8	7.8	16.0	1
Serine/threonine-protein kinase MRCK beta CHEMBL5052	Kd	7.8	7.8	16.0	1
Rho-associated protein kinase 1 CHEMBL3231	Kd	7.77	7.77	17.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	Kd	7.72	7.72	19.0	1
Protein kinase C delta type CHEMBL2996	Kd	7.68	7.68	21.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.44	7.44	36.0	2
HASMC CHEMBL614150	IC50	6.91	6.91	122.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.73	6.73	186.2	1
Unchecked CHEMBL612545	IC50	5.8	5.8	1584.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent protein kinase 1	Kd	=	4.0	nM	8.4	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Unchecked	Kd	=	6.0	nM	8.22	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase N2	Kd	=	8.0	nM	8.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Unchecked	Kd	=	8.0	nM	8.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase MRCK alpha	Kd	=	10.0	nM	8.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
AP2-associated protein kinase 1	Kd	=	12.0	nM	7.92	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
BMP-2-inducible protein kinase	Kd	=	13.0	nM	7.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
cAMP-dependent protein kinase catalytic subunit alpha	Kd	=	13.0	nM	7.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Uncharacterized protein FLJ45252	Kd	=	13.0	nM	7.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase MRCK beta	Kd	=	16.0	nM	7.8	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 2	Kd	=	16.0	nM	7.8	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 1	Kd	=	17.0	nM	7.77	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Serine/threonine-protein kinase N1	Kd	=	19.0	nM	7.72	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Protein kinase C delta type	Kd	=	21.0	nM	7.68	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Rho-associated protein kinase 2	Ki	=	36.0	nM	7.44	Inhibition of human recombinant ROCK2 assessed as inhibition constant by microfl...	26486225
Rho-associated protein kinase 2	Ki	=	36.0	nM	7.44	Inhibition of ROCK2 (unknown origin)	33481605
HASMC	IC50	=	122.0	nM	6.91	Antiproliferative activity against human HASMC cells assessed as inhibition of c...	33569941
Rho-associated protein kinase 1	IC50	=	186.21	nM	6.73	Inhibition of ROCK1 by IMAP assay	21251828
Unchecked	IC50	=	1584.89	nM	5.8	Inhibition of PKA by RFBA assay	21251828

Literature References

PubMed	DOI	Target Context	# Activities
29191878	10.1126/science.aan4368	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
33569941	10.1021/acs.jmedchem.0c01901	Rattus norvegicus	2
21251828	10.1016/j.bmcl.2010.12.104	Unchecked	2
29191878	10.1126/science.aan4368	Long-chain-fatty-acid--CoA ligase 5	1
29191878	10.1126/science.aan4368	Uncharacterized aarF domain-containing protein kinase 5	1
29191878	10.1126/science.aan4368	Atypical kinase COQ8A, mitochondrial	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	Activin receptor type-1	1
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Actin-related protein 2	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial	1
26486225	10.1021/acs.jmedchem.5b00683	Rho-associated protein kinase 2	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL2	1
29191878	10.1126/science.aan4368	Tyrosine-protein kinase ABL1	1
29191878	10.1126/science.aan4368	AP2-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine