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Compound Detail

CHEMBL1221942

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CO[C@]1(C)C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221942
Phase Preclinical
Structure Type MOL
InChI Key XKSGIJNRMWHQIQ-CGPJBNNXSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
2.97
ALogP
8
HBA
2
HBD
115.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H43NO8
MW 521.65
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.52

Activity Summary

IC50 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.22 8.61 0.6 2
CWR22R
CHEMBL612657
 IC50 9.22 9.22 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 0.6 nM 9.22 Suppression of AR-V7 expression in human CWR22Rv1 cells expressing GFP measured ... 32551017
Unchecked IC50 = 0.6 nM 9.22 Inhibition of AR-V7 expression in human 22Rv1 cells 37207846
Unchecked IC50 = 10.0 nM 8.0 Inhibition of pre-mRNA splicing in human HeLa nuclear extract in presence of ATP 33974423

Literature References

PubMed DOI Target Context # Activities
17643111 10.1038/nchembio.2007.18 Splicing factor 3B subunit 3 9
17643111 10.1038/nchembio.2007.18 HeLa 9
31476112 10.15252/emmm.201809930 Splicing factor 3B subunit 2 5
37207846 10.1016/j.bmcl.2023.129333 ADMET 4
17643111 10.1038/nchembio.2007.18 Histone deacetylase complex subunit SAP130/Splicing factor 3B subunit 1/Splicing factor 3B subunit 2 2
17643111 10.1038/nchembio.2007.18 HEK-293T 2
17643111 10.1038/nchembio.2007.18 Cyclin-dependent kinase 2 2
37207846 10.1016/j.bmcl.2023.129333 No relevant target 2
17643111 10.1038/nchembio.2007.18 No relevant target 1
32551017 10.1021/acsmedchemlett.0c00153 CWR22R 1
32551017 10.1021/acsmedchemlett.0c00153 ADMET 1
33974423 10.1021/acs.jnatprod.1c00100 Unchecked 1
37207846 10.1016/j.bmcl.2023.129333 Unchecked 1

Data from ChEMBL 36 via Core Engine