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Compound Detail

CHEMBL1516738

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COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC3)C=C2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1516738
Phase Preclinical
Structure Type MOL
InChI Key SJPMMUYFNDBMJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.76
ALogP
7
HBA
0
HBD
90.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO6
MW 413.47
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 1.29

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 4.96 4.96 11006.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein phosphatase IC50 = 11006.0 nM 4.96 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine