Compound Detail

CHEMBL308333

ACTINONIN

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CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL308333
Name	ACTINONIN
Phase	Preclinical
Structure Type	MOL
InChI Key	XJLATMLVMSFZBN-VYDXJSESSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

385.5

MW (Da)

1.20

ALogP

HBA

HBD

119.0

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C19H35N3O5
MW	385.51
Aromatic Rings	0
Heavy Atoms	27
NP-Likeness	0.24

Activity Summary

IC50 38 meas. best 8.82

Ki 9 meas. best 9.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptide deformylase, mitochondrial CHEMBL4647	Ki	9.52	9.52	0.3	1
Peptide deformylase, mitochondrial CHEMBL4647	IC50	8.82	7.2717	1.5	6
Unchecked CHEMBL612545	Ki	8.52	6.8533	3.0	3
Peptide deformylase CHEMBL1795101	IC50	8.22	7.69	6.0	3
Unchecked CHEMBL612545	IC50	8.0	6.3	10.0	4
Peptide deformylase CHEMBL2010635	IC50	7.7	7.7	20.0	1
Peptide deformylase 1A, chloroplastic/mitochondrial CHEMBL1075041	IC50	7.57	7.57	27.0	1
Aminopeptidase N CHEMBL1907	Ki	6.77	6.77	170.0	1
Aminopeptidase N CHEMBL1907	IC50	6.4	6.4	400.0	1
Interstitial collagenase CHEMBL332	IC50	5.96	5.96	1100.0	1
Plasmodium falciparum CHEMBL364	IC50	5.8	5.6571	1584.9	7
Meprin A subunit beta CHEMBL4105879	Ki	5.7	5.7	2000.0	2
Vibrio anguillarum CHEMBL612298	IC50	5.54	5.54	2850.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.52	5.52	3000.0	1
Endothelin-converting enzyme 1 CHEMBL4791	IC50	5.4	5.4	4000.0	1
Stromelysin-1 CHEMBL283	IC50	5.22	5.22	6000.0	1
Neprilysin CHEMBL1944	IC50	5.17	5.17	6700.0	1
Neprilysin CHEMBL3768	IC50	5.09	5.09	8200.0	1
HEK293 CHEMBL614818	IC50	4.82	4.82	15000.0	1
HL-60 CHEMBL383	IC50	4.8	4.4	16000.0	2
HCT-116 CHEMBL394	IC50	4.65	4.65	22600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.6	4.3	25000.0	2
Jurkat CHEMBL397	IC50	4.4	4.4	40000.0	1
MOLT-3 CHEMBL614176	IC50	4.35	4.35	45000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.7717	hr	Homo sapiens
T1/2	0.6133	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peptide deformylase, mitochondrial	Ki	=	0.3	nM	9.52	Binding affinity towards Peptide deformylase	12951107
Peptide deformylase, mitochondrial	IC50	=	1.5	nM	8.82	In vitro inhibitory concentration required against peptide deformylase (PDF)	12951107
Unchecked	Ki	=	3.0	nM	8.52	Inhibition of soybean PDF using PDF/FDH coupled spectrophotometric assay	15615515
Peptide deformylase	IC50	=	6.0	nM	8.22	Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF)...	10882358
Peptide deformylase	IC50	=	10.0	nM	8.0	Inhibition of PDF1B	17201406
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of PDF2	17201406
Peptide deformylase, mitochondrial	IC50	=	10.0	nM	8.0	Antibacterial activity against Escherichia coli Peptide deformylase. Ni	11551755
Peptide deformylase	IC50	=	20.0	nM	7.7	Inhibition of Staphylococcus aureus peptide deformylase using N-formylmethionine...	22329646
Peptide deformylase 1A, chloroplastic/mitochondrial	IC50	=	27.0	nM	7.57	Inhibition of Arabidopsis thaliana mitochondrial PDF1A	17201406
Peptide deformylase, mitochondrial	IC50	=	30.0	nM	7.52	Inhibition of human PDF using N-formylated peptide as substrate in presence of N...	32551649
Peptide deformylase, mitochondrial	IC50	=	31.6	nM	7.5	Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Me...	32551649
Unchecked	IC50	=	50.5	nM	7.3	Inhibition of Mycobacterium tuberculosis H37Rv PDF expressed in Escherichia coli...	35307568
Peptide deformylase	IC50	=	140.0	nM	6.85	Inhibition of Escherichia coli peptide deformylase using fMAHA as substrate afte...	21719286
Aminopeptidase N	Ki	=	170.0	nM	6.77	Competitive inhibition of aminopeptidase-M (unknown origin)	29630364
Unchecked	Ki	=	185.0	nM	6.73	Inhibition of PDF2	17201406
Aminopeptidase N	IC50	=	400.0	nM	6.4	Competitive inhibition of aminopeptidase-M (unknown origin)	29630364
Peptide deformylase, mitochondrial	IC50	=	600.0	nM	6.22	Inhibition of human mitochondrial PDF	17201406
Interstitial collagenase	IC50	=	1100.0	nM	5.96	Inhibition of human Matrix metalloprotease-1	11551755
Plasmodium falciparum	IC50	=	1584.89	nM	5.8	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Meprin A subunit beta	Ki	=	2000.0	nM	5.7	Inhibition of recombinant human meprin beta expressed in baculovirus infected in...	29694039

Literature References

PubMed	DOI	Target Context	# Activities
19171795	10.1128/aac.01340-08	Bacillus subtilis	17
32551649	10.1021/acs.jmedchem.0c00079	A549	9
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
35307568	10.1016/j.bmcl.2022.128692	Mycolicibacterium smegmatis	6
22707871	10.1007/s00044-011-9666-5	Aminopeptidase N	6
35307568	10.1016/j.bmcl.2022.128692	Unchecked	5
17201406	10.1021/jm060910c	Bacillus subtilis	5
32551649	10.1021/acs.jmedchem.0c00079	Peptide deformylase, mitochondrial	4
22329646	10.1021/np200720v	Staphylococcus aureus	3
21719286	10.1016/j.bmcl.2011.05.129	NON-PROTEIN TARGET	3
17116682	10.1128/aac.00615-06	Salmonella typhimurium	3
35307568	10.1016/j.bmcl.2022.128692	Mycobacterium tuberculosis	3
17201406	10.1021/jm060910c	Escherichia coli	3
24900708	10.1021/ml400073g	Klebsiella aerogenes	2
29630364	10.1021/acs.jmedchem.7b00782	Aminopeptidase N	2
10882358	10.1021/jm000018k	Streptococcus pneumoniae	2
21719286	10.1016/j.bmcl.2011.05.129	HL-60	2
21719286	10.1016/j.bmcl.2011.05.129	Peptide deformylase	2
21719286	10.1016/j.bmcl.2011.05.129	Peptide deformylase, mitochondrial	2
24900708	10.1021/ml400073g	Escherichia coli	2

Data from ChEMBL 36 via Core Engine