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Compound Detail

CHEMBL1673415

PALMOSTATIN B
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CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673415
Name PALMOSTATIN B
Phase Preclinical
Structure Type MOL
InChI Key ASVWFAVGLYUDFD-PMACEKPBSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
5.71
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H36O4
MW 376.54
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.86

Activity Summary

IC50 9 meas. best 8.27
Ki 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-protein thioesterase 1
CHEMBL1681631
 IC50 8.27 7.57 5.4 3
Acyl-protein thioesterase 2
CHEMBL1932891
 IC50 7.71 7.565 19.6 2
Acyl-protein thioesterase 2
CHEMBL1932891
 Ki 7.47 7.47 34.0 1
Phosphatidylserine lipase ABHD16A
CHEMBL6168
 IC50 7.24 7.06 57.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-protein thioesterase 1 IC50 = 5.4 nM 8.27 Inhibition of APT1 (unknown origin) 25558349
Acyl-protein thioesterase 1 IC50 = 5.4 nM 8.27 Inhibition of APT1 (unknown origin) 38621327
Acyl-protein thioesterase 2 IC50 = 19.58 nM 7.71 Inhibition of APT2 (unknown origin) 38621327
Acyl-protein thioesterase 2 Ki = 34.0 nM 7.47 Inhibition of APT2 (unknown origin) 25558349
Acyl-protein thioesterase 2 IC50 = 37.7 nM 7.42 Inhibition of APT2 (unknown origin) 25558349
Phosphatidylserine lipase ABHD16A IC50 = 57.0 nM 7.24 Reversible inhibition of human ABHD16A expressed in HEK293 cells preincubated fo... 30613338
Phosphatidylserine lipase ABHD16A IC50 = 99.0 nM 7.0 Inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins f... 30613338
Phosphatidylserine lipase ABHD16A IC50 = 100.0 nM 7.0 Inhibition of ABHD16A (unknown origin) 30613338
Phosphatidylserine lipase ABHD16A IC50 = 100.0 nM 7.0 Inhibition of recombinant human ABHD16A expressed in HEK293T cells incubated for... 38621327
Acyl-protein thioesterase 1 IC50 = 670.0 nM 6.17 Inhibition of APT1 21129981

Literature References

PubMed DOI Target Context # Activities
30613338 10.1021/acsmedchemlett.8b00442 Phosphatidylserine lipase ABHD16A 6
25558349 10.1039/c3md00333g Acyl-protein thioesterase 2 2
21129981 10.1016/j.bmc.2010.11.025 Acyl-protein thioesterase 1 1
25558349 10.1039/c3md00333g Acyl-protein thioesterase 1 1
30613338 10.1021/acsmedchemlett.8b00442 Acyl-protein thioesterase 2 1
30613338 10.1021/acsmedchemlett.8b00442 Acyl-protein thioesterase 1 1
38621327 10.1016/j.ejmech.2024.116408 Acyl-protein thioesterase 1 1
38621327 10.1016/j.ejmech.2024.116408 Acyl-protein thioesterase 2 1
38621327 10.1016/j.ejmech.2024.116408 Phosphatidylserine lipase ABHD16A 1

Data from ChEMBL 36 via Core Engine