Compound Detail

CHEMBL5561795

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CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(N)=O)CCC(CC)C4)c2C(N)=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5561795
Phase	Preclinical
Structure Type	MOL
InChI Key	SEZSJALNCORZIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.7

MW (Da)

4.78

ALogP

HBA

HBD

144.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein phosphatase 5 CHEMBL3425389	IC50	7.52	7.52	30.0	1
Unchecked CHEMBL612545	IC50	7.3	5.85	50.0	2
Small glutamine-rich tetratricopeptide repeat-containing protein alpha CHEMBL6066222	IC50	7.0	7.0	100.0	1
E3 ubiquitin-protein ligase CHIP CHEMBL5465258	IC50	6.0	6.0	1000.0	1
DnaJ homolog subfamily C member 7 CHEMBL5724907	IC50	6.0	6.0	1000.0	1
Mitochondrial import receptor subunit TOM70 CHEMBL6066210	IC50	5.82	5.82	1500.0	1
AH receptor-interacting protein CHEMBL4295645	IC50	5.0	5.0	10000.0	1
Stress-induced-phosphoprotein 1 CHEMBL4523216	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein phosphatase 5	IC50	=	30.0	nM	7.52	Inhibition of GST-tagged human PP5 expressed in Escherichia coli BL21 (DE3) usin...	38579621
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of GST-tagged FKBP51 N381Y mutant (unknown origin) using NH2-EDASRMEE...	38579621
Small glutamine-rich tetratricopeptide repeat-containing protein alpha	IC50	=	100.0	nM	7.0	Inhibition of GST-tagged human SGTA expressed in Escherichia coli BL21 (DE3) usi...	38579621
E3 ubiquitin-protein ligase CHIP	IC50	=	1000.0	nM	6.0	Inhibition of GST-tagged human CHIP expressed in Escherichia coli BL21 (DE3) usi...	38579621
DnaJ homolog subfamily C member 7	IC50	=	1000.0	nM	6.0	Inhibition of GST-tagged human DNAJC7 expressed in Escherichia coli BL21 (DE3) u...	38579621
Mitochondrial import receptor subunit TOM70	IC50	=	1500.0	nM	5.82	Inhibition of GST-tagged human TOM70 expressed in Escherichia coli BL21 (DE3) us...	38579621
Stress-induced-phosphoprotein 1	IC50	=	10000.0	nM	5.0	Inhibition of GST-tagged human HOP expressed in Escherichia coli BL21 (DE3) usin...	38579621
AH receptor-interacting protein	IC50	=	10000.0	nM	5.0	Inhibition of GST-tagged human AIP expressed in Escherichia coli BL21 (DE3) usin...	38579621
Unchecked	IC50	=	40000.0	nM	4.4	Inhibition of GST-tagged FKBP51 Y355F mutant (unknown origin) using NH2-EDASRMEE...	38579621

PubMed	DOI	Target Context	# Activities
38579621	10.1016/j.ejmech.2024.116356	Unchecked	4
38579621	10.1016/j.ejmech.2024.116356	No relevant target	2
38579621	10.1016/j.ejmech.2024.116356	Peptidyl-prolyl cis-trans isomerase FKBP8	1
38579621	10.1016/j.ejmech.2024.116356	Serine/threonine-protein phosphatase 5	1
38579621	10.1016/j.ejmech.2024.116356	E3 ubiquitin-protein ligase CHIP	1
38579621	10.1016/j.ejmech.2024.116356	Stress-induced-phosphoprotein 1	1
38579621	10.1016/j.ejmech.2024.116356	AH receptor-interacting protein	1
38579621	10.1016/j.ejmech.2024.116356	Aryl-hydrocarbon-interacting protein-like 1	1
38579621	10.1016/j.ejmech.2024.116356	Small glutamine-rich tetratricopeptide repeat-containing protein alpha	1
38579621	10.1016/j.ejmech.2024.116356	Peptidyl-prolyl cis-trans isomerase D	1
38579621	10.1016/j.ejmech.2024.116356	DnaJ homolog subfamily C member 7	1
38579621	10.1016/j.ejmech.2024.116356	Mitochondrial import receptor subunit TOM34	1
38579621	10.1016/j.ejmech.2024.116356	Mitochondrial import receptor subunit TOM70	1

Data from ChEMBL 36 via Core Engine