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Compound Detail

CHEMBL1728497

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C=C1C(O)[C@@H]2O[C@]3(CC[C@H](/C=C/C(C)[C@@H]4CC(C)=CC5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)O3)CC[C@H]2O[C@@H]1C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1728497
Phase Preclinical
Structure Type MOL
InChI Key QNDVLZJODHBUFM-XWTBPNGVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

805.0
MW (Da)
5.21
ALogP
12
HBA
5
HBD
182.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H68O13
MW 805.01
Aromatic Rings 0
Heavy Atoms 57
NP-Likeness 1.82

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 170.0 nM 6.77 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 310.0 nM 6.51 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -

Data from ChEMBL 36 via Core Engine