Compound Detail

CHEMBL3407547

FIRSOCOSTAT

🧪 Phase II

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🧪 Phase II

COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3407547
Name	FIRSOCOSTAT
Phase	Phase II
Structure Type	MOL
InChI Key	ZZWWXIBKLBMSCS-FQEVSTJZSA-N

Known Names

Firsocostat Gs-0976 GS-ACC ND-630 Ndi-010976

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

569.6

MW (Da)

3.95

ALogP

HBA

HBD

135.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem	-stat
USAN Year	2019

Extended Properties

Molecular Formula	C28H31N3O8S
MW	569.64
Aromatic Rings	4
Heavy Atoms	40
NP-Likeness	-0.47

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Acetyl-CoA carboxylase negative allosteric modulator	NEGATIVE ALLOSTERIC MODULATOR	Acetyl-CoA carboxylase	✓	✓

Indications

Non-alcoholic Fatty Liver Disease Non-alcoholic Fatty Liver Disease Metabolic Diseases

Activity Summary

IC50 11 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetyl-CoA carboxylase 1 CHEMBL3351	IC50	9.3	8.678	0.5	5
Acetyl-CoA carboxylase 2 CHEMBL4829	IC50	8.77	8.2675	1.7	4
SARS-CoV-2 CHEMBL4303835	IC50	6.42	6.42	380.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	23.0	mL.min-1.kg-1	Homo sapiens
CL	11.3	mL.min-1.kg-1	Macaca fascicularis
CL	10.0	mL.min-1.kg-1	Homo sapiens
Fu	0.000284	-	Macaca fascicularis
Fu	0.000172	-	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetyl-CoA carboxylase 1	IC50	=	0.5	nM	9.3	ACC1 Enzyme Activity Assay: 4.5 μL of 2.2×ACC1 enzyme (2 nM) working solution wa...	-
Acetyl-CoA carboxylase 2	IC50	=	1.7	nM	8.77	In vitro inhibition of human recombinant His-tagged ACC2 assessed as malonyl-CoA...	25333641
Acetyl-CoA carboxylase 1	IC50	=	1.7	nM	8.77	Inhibition of ACC1 (unknown origin)	31930920
Acetyl-CoA carboxylase 1	IC50	=	2.6	nM	8.59	In vitro inhibition of human recombinant His-tagged ACC1 assessed as malonyl-CoA...	25333641
Acetyl-CoA carboxylase 2	IC50	=	2.6	nM	8.59	Inhibition of ACC2 (unknown origin)	31930920
Acetyl-CoA carboxylase 2	IC50	=	3.56	nM	8.45	ACC2 Enzyme Activity Assay: 4.5 μL of 2.2×ACC2 enzyme (1.1 nM) working solution ...	-
Acetyl-CoA carboxylase 1	IC50	=	4.3	nM	8.37	Inhibition of ACC1 (unknown origin)	37291059
Acetyl-CoA carboxylase 1	IC50	=	4.34	nM	8.36	Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) ...	33276990
Acetyl-CoA carboxylase 2	IC50	=	55.0	nM	7.26	In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure f...	-
SARS-CoV-2	IC50	=	380.0	nM	6.42	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-
SARS-CoV-2	IC50	=	380.0	nM	6.42	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-

Literature References

PubMed	DOI	Target Context	# Activities
32985885	10.1021/acs.jmedchem.0c01033	ADMET	8
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
25333641	10.1021/jm500695e	Rattus norvegicus	2
-	10.6019/CHEMBL4495565	Vero C1008	2
-	10.6019/CHEMBL4495565	ADMET	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
25333641	10.1021/jm500695e	HepG2	1
25333641	10.1021/jm500695e	Acetyl-CoA carboxylase 2	1
25333641	10.1021/jm500695e	Acetyl-CoA carboxylase 1	1
31930920	10.1021/acs.jmedchem.9b01701	Acetyl-CoA carboxylase 1	1
31930920	10.1021/acs.jmedchem.9b01701	Acetyl-CoA carboxylase 2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
32985885	10.1021/acs.jmedchem.0c01033	No relevant target	1
33276990	10.1016/j.ejmech.2020.113036	Acetyl-CoA carboxylase 1	1
-	10.6019/EOS300033	SARS-CoV-2	1
37291059	10.1021/acs.jnatprod.3c00181	Acetyl-CoA carboxylase 1	1

Data from ChEMBL 36 via Core Engine