Compound Detail

CHEMBL2052020

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CC[C@@H]1/C=C(/C)[C@@H](O)[C@@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2052020
Phase	Preclinical
Structure Type	MOL
InChI Key	NOQNPBXNHMZMTC-RNQQEKENSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

808.0

MW (Da)

3.44

ALogP

HBA

HBD

198.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H69NO13
MW	808.02
Aromatic Rings	0
Heavy Atoms	57
NP-Likeness	1.49

Activity Summary

IC50 2 meas. best 9.15

Ki 1 meas. best 9.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902	Ki	9.15	9.15	0.7	1
Unchecked CHEMBL612545	IC50	9.15	7.375	0.7	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.7	nM	9.15	Relative binding affinity of compound for FK-506 binding protein (FKBP)	10425089
Peptidyl-prolyl cis-trans isomerase FKBP1A	Ki	=	0.7	nM	9.15	Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase...	9857082
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of calcineurin phosphatase activity by the compound	10425089

Literature References

PubMed	DOI	Target Context	# Activities
10425089	10.1021/jm9806042	Unchecked	2
10425089	10.1021/jm9806042	T-cell	1
9857082	10.1021/jm980307x	Peptidyl-prolyl cis-trans isomerase FKBP1A	1
9857082	10.1021/jm980307x	Gallus gallus	1

Data from ChEMBL 36 via Core Engine