Compound Detail

CHEMBL5558181

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Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5558181
Phase	Preclinical
Structure Type	MOL
InChI Key	VDNAKRUIARBLPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

436.6

MW (Da)

2.99

ALogP

HBA

HBD

144.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H24N4O4S2
MW	436.56
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-1.05

Activity Summary

IC50 18 meas. best 6.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.82	5.676	150.0	5
Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031	IC50	6.4	6.4	400.0	1
Mitochondrial import receptor subunit TOM70 CHEMBL6066210	IC50	5.92	5.92	1200.0	1
Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657	IC50	5.82	5.82	1500.0	1
Serine/threonine-protein phosphatase 5 CHEMBL3425389	IC50	5.7	5.7	2000.0	1
DnaJ homolog subfamily C member 7 CHEMBL5724907	IC50	5.7	5.7	2000.0	1
Small glutamine-rich tetratricopeptide repeat-containing protein alpha CHEMBL6066222	IC50	5.7	5.7	2000.0	1
Aryl-hydrocarbon-interacting protein-like 1 CHEMBL6067455	IC50	5.7	5.7	2000.0	1
E3 ubiquitin-protein ligase CHIP CHEMBL5465258	IC50	5.6	5.6	2500.0	1
Mitochondrial import receptor subunit TOM34 CHEMBL6066215	IC50	5.52	5.52	3000.0	1
Peptidyl-prolyl cis-trans isomerase FKBP8 CHEMBL5291572	IC50	5.4	5.4	4000.0	1
Peptidyl-prolyl cis-trans isomerase FKBP4 CHEMBL4050	IC50	5.3	5.3	5000.0	1
AH receptor-interacting protein CHEMBL4295645	IC50	5.16	5.16	7000.0	1
Stress-induced-phosphoprotein 1 CHEMBL4523216	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of GST-tagged FKBP51 N381Y mutant (unknown origin) using NH2-EDASRMEE...	38579621
Peptidyl-prolyl cis-trans isomerase FKBP5	IC50	=	400.0	nM	6.4	Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) u...	38579621
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3)/H...	38579621
Mitochondrial import receptor subunit TOM70	IC50	=	1200.0	nM	5.92	Inhibition of GST-tagged human TOM70 expressed in Escherichia coli BL21 (DE3) us...	38579621
Peptidyl-prolyl cis-trans isomerase D	IC50	=	1500.0	nM	5.82	Inhibition of GST-tagged human CYP40 expressed in Escherichia coli BL21 (DE3) us...	38579621
DnaJ homolog subfamily C member 7	IC50	=	2000.0	nM	5.7	Inhibition of GST-tagged human DNAJC7 expressed in Escherichia coli BL21 (DE3) u...	38579621
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of GST-tagged human TPR1 expressed in Escherichia coli BL21 (DE3) usi...	38579621
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of GST-tagged human SGTB expressed in Escherichia coli BL21 (DE3) usi...	38579621
Small glutamine-rich tetratricopeptide repeat-containing protein alpha	IC50	=	2000.0	nM	5.7	Inhibition of GST-tagged human SGTA expressed in Escherichia coli BL21 (DE3) usi...	38579621
Aryl-hydrocarbon-interacting protein-like 1	IC50	=	2000.0	nM	5.7	Inhibition of GST-tagged human AIPL1 expressed in Escherichia coli BL21 (DE3) us...	38579621
Serine/threonine-protein phosphatase 5	IC50	=	2000.0	nM	5.7	Inhibition of GST-tagged human PP5 expressed in Escherichia coli BL21 (DE3) usin...	38579621
E3 ubiquitin-protein ligase CHIP	IC50	=	2500.0	nM	5.6	Inhibition of GST-tagged human CHIP expressed in Escherichia coli BL21 (DE3) usi...	38579621
Mitochondrial import receptor subunit TOM34	IC50	=	3000.0	nM	5.52	Inhibition of GST-tagged human TOM34 expressed in Escherichia coli BL21 (DE3) us...	38579621
Peptidyl-prolyl cis-trans isomerase FKBP8	IC50	=	4000.0	nM	5.4	Inhibition of GST-tagged human FKBP38 expressed in Escherichia coli BL21 (DE3) u...	38579621
Peptidyl-prolyl cis-trans isomerase FKBP4	IC50	=	5000.0	nM	5.3	Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) u...	38579621
AH receptor-interacting protein	IC50	=	7000.0	nM	5.16	Inhibition of GST-tagged human AIP expressed in Escherichia coli BL21 (DE3) usin...	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
Unchecked	IC50	=	70000.0	nM	4.16	Inhibition of GST-tagged FKBP51 Y355F mutant (unknown origin) using NH2-EDASRMEE...	38579621

Literature References

PubMed	DOI	Target Context	# Activities
38579621	10.1016/j.ejmech.2024.116356	Unchecked	6
38579621	10.1016/j.ejmech.2024.116356	No relevant target	2
38579621	10.1016/j.ejmech.2024.116356	Peptidyl-prolyl cis-trans isomerase FKBP5	1
38579621	10.1016/j.ejmech.2024.116356	Peptidyl-prolyl cis-trans isomerase FKBP4	1
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