Compound Detail

CHEMBL431210

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CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL431210
Phase	Preclinical
Structure Type	MOL
InChI Key	AVDLWYHBABSSHC-CHWSQXEVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

1.26

ALogP

HBA

HBD

90.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 8.15

Ki 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptide deformylase CHEMBL1795101	IC50	8.15	7.9	7.0	3
Peptide deformylase, mitochondrial CHEMBL4647	IC50	8.15	8.15	7.0	3
Peptide deformylase CHEMBL1795101	Ki	7.96	7.96	11.0	1
Unchecked CHEMBL612545	IC50	7.62	7.62	23.9	1
Interstitial collagenase CHEMBL332	IC50	5.7	5.7	2000.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.82	4.82	15000.0	1
Neprilysin CHEMBL1944	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peptide deformylase	IC50	=	7.0	nM	8.15	Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel co...	14684298
Peptide deformylase	IC50	=	7.0	nM	8.15	Inhibition concentration against Escherichia coli peptide deformylase.	12873500
Peptide deformylase, mitochondrial	IC50	=	7.0	nM	8.15	Inhibition against Escherichia coli peptide deformylase	12873499
Peptide deformylase, mitochondrial	IC50	=	7.0	nM	8.15	Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escheric...	12443784
Peptide deformylase, mitochondrial	IC50	=	7.0	nM	8.15	Antibacterial activity against Escherichia coli Peptide deformylase. Ni	11551755
Peptide deformylase	Ki	=	11.0	nM	7.96	Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI ass...	15369398
Unchecked	IC50	=	23.9	nM	7.62	Inhibition of Mycobacterium tuberculosis H37Rv PDF expressed in Escherichia coli...	35307568
Peptide deformylase	IC50	=	40.0	nM	7.4	Inhibition concentration against Escherichia coli peptide deformylase.	12873500
Interstitial collagenase	IC50	=	2000.0	nM	5.7	Inhibition of human Matrix metalloprotease-1	11551755
72 kDa type IV collagenase	IC50	=	15000.0	nM	4.82	Inhibition of Matrix metalloprotease-2	11551755
Neprilysin	IC50	=	50000.0	nM	4.3	The compound was evaluated in vitro for the inhibition of Neutral endopeptidase	11551755

PubMed	DOI	Target Context	# Activities
15369398	10.1021/jm049592c	Peptide deformylase	4
12873500	10.1016/s0960-894x(03)00533-x	Peptide deformylase	2
12873500	10.1016/s0960-894x(03)00533-x	Escherichia coli	2
12873500	10.1016/s0960-894x(03)00533-x	Staphylococcus capitis	2
12873499	10.1016/s0960-894x(03)00532-8	Escherichia coli	1
35307568	10.1016/j.bmcl.2022.128692	Unchecked	1
11551755	10.1016/s0960-894x(01)00509-1	Stromelysin-1	1
11551755	10.1016/s0960-894x(01)00509-1	72 kDa type IV collagenase	1
11551755	10.1016/s0960-894x(01)00509-1	Interstitial collagenase	1
11551755	10.1016/s0960-894x(01)00509-1	Peptide deformylase, mitochondrial	1
12443784	10.1016/s0960-894x(02)00790-4	Staphylococcus capitis	1
12443784	10.1016/s0960-894x(02)00790-4	Escherichia coli	1
12443784	10.1016/s0960-894x(02)00790-4	Peptide deformylase, mitochondrial	1
12873499	10.1016/s0960-894x(03)00532-8	Staphylococcus capitis	1
14684298	10.1016/j.bmcl.2003.10.013	Peptide deformylase	1
12873499	10.1016/s0960-894x(03)00532-8	Peptide deformylase, mitochondrial	1
14684298	10.1016/j.bmcl.2003.10.013	Moraxella catarrhalis	1
14684298	10.1016/j.bmcl.2003.10.013	Haemophilus influenzae	1
14684298	10.1016/j.bmcl.2003.10.013	Streptococcus pneumoniae	1
14684298	10.1016/j.bmcl.2003.10.013	Staphylococcus capitis	1

Data from ChEMBL 36 via Core Engine