Compound Detail

CHEMBL410063

PAXILLINE

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CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL410063
Name	PAXILLINE
Phase	Preclinical
Structure Type	MOL
InChI Key	ACNHBCIZLNNLRS-UBGQALKQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

435.6

MW (Da)

3.96

ALogP

HBA

HBD

82.5

PSA (Å²)

0.63

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	C27H33NO4
MW	435.56
Aromatic Rings	2
Heavy Atoms	32
NP-Likeness	2.66

Activity Summary

IC50 9 meas. best 5.3

EC50 2 meas. best 4.91

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 CHEMBL2401	IC50	5.3	5.3	5000.0	1
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 CHEMBL3901	IC50	5.3	5.3	5000.0	1
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693	IC50	5.3	5.3	5000.0	1
Unchecked CHEMBL612545	IC50	5.3	5.07	5000.0	4
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.91	4.91	12272.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.78	4.78	16719.0	1
Influenza A virus (A/Puerto Rico/8/1934(H1N1)) CHEMBL612610	IC50	4.75	4.75	17700.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.47	4.47	33550.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	IC50	=	5000.0	nM	5.3	Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method	32030976
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of porcine cerebellar microsomes SERCA2b by enzyme-coupled method	32030976
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of porcine cardiac microsomes SERCA2a by enzyme-coupled method	32030976
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	IC50	=	5000.0	nM	5.3	Inhibition of SERCA2b in human platelet microsomes by enzyme-coupled method	32030976
Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	IC50	=	5000.0	nM	5.3	Inhibition of SERCA3 in human platelet microsomes by enzyme-coupled method	32030976
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of TNP-ADP binding to SERCA (unknown origin) by UV dual-wavelength sp...	32690264
Zinc finger protein mex-5	EC50	=	12272.0	nM	4.91	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	16719.0	nM	4.78	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	17700.0	nM	4.75	Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) PR/8 inf...	23886345
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	33550.0	nM	4.47	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	42160.0	nM	4.38	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-

Literature References

PubMed	DOI	Target Context	# Activities
18024584	10.1073/pnas.0709695104	H4	11
2045816	10.1021/np50073a020	Ileum	7
32030976	10.1021/acs.jmedchem.9b01509	Unchecked	2
2045816	10.1021/np50073a020	Mus musculus	1
23886345	10.1021/np400304q	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	1
32030976	10.1021/acs.jmedchem.9b01509	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	1
32030976	10.1021/acs.jmedchem.9b01509	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	1
32030976	10.1021/acs.jmedchem.9b01509	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	1
32690264	10.1016/j.bmc.2020.115609	Unchecked	1
36916802	10.1021/acs.jmedchem.2c01025	Oxysterol-binding protein 1	1
36916802	10.1021/acs.jmedchem.2c01025	Oxysterol-binding protein 2	1

Data from ChEMBL 36 via Core Engine