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Compound Detail

CHEMBL2333560

THAILANSTATIN B
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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333560
Name THAILANSTATIN B
Phase Preclinical
Structure Type MOL
InChI Key GAXKYFBEYVVCBB-FUDLAKRJSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

572.1
MW (Da)
2.65
ALogP
8
HBA
4
HBD
151.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H42ClNO9
MW 572.10
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.56

Activity Summary

IC50 3 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 IC50 6.71 6.71 193.7 1
MES-SA
CHEMBL614343
 IC50 6.07 6.07 856.3 1
HEK293
CHEMBL614818
 IC50 5.21 5.21 6180.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 19.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK-293T IC50 = 193.7 nM 6.71 Cytotoxicity against HEK293T cells assessed as inhibition in cell growth 33974423
MES-SA IC50 = 856.3 nM 6.07 Cytotoxicity against human MES-SA cells assessed as inhibition in cell growth 33974423
HEK293 IC50 = 6180.0 nM 5.21 Inhibition of Pre-mRNA splicing in human HEK293 cells using p32-labeled CDC14-15... 23517093

Literature References

PubMed DOI Target Context # Activities
23517093 10.1021/np300913h SK-OV-3 1
23517093 10.1021/np300913h MDA-MB-231 1
23517093 10.1021/np300913h NON-PROTEIN TARGET 1
23517093 10.1021/np300913h DU-145 1
23517093 10.1021/np300913h HEK293 1
23517093 10.1021/np300913h No relevant target 1
25098528 10.1021/np500342m NCI-N87 1
25098528 10.1021/np500342m BT-474 1
25098528 10.1021/np500342m MDA-MB-468 1
25098528 10.1021/np500342m NCI-H1975 1
25098528 10.1021/np500342m NON-PROTEIN TARGET 1
33974423 10.1021/acs.jnatprod.1c00100 MES-SA/Dx5 1
33974423 10.1021/acs.jnatprod.1c00100 MES-SA 1
33974423 10.1021/acs.jnatprod.1c00100 HEK-293T 1

Data from ChEMBL 36 via Core Engine