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Compound Detail

CHEMBL4743394

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CC1=C[C@]2(C)C(=O)C[C@]34C[C@](O)(Cc5ccc(cc5)O[C@H]5[C@@H]([C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]51)[C@H]2C3=O)NC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743394
Phase Preclinical
Structure Type MOL
InChI Key DJXHULBSNKVOCR-DDIFOEQUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

517.7
MW (Da)
4.24
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H39NO5
MW 517.67
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.01

Activity Summary

IC50 2 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 5.97 5.97 1060.0 1
U-251
CHEMBL615022
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 1060.0 nM 5.97 Antiproliferative activity against human U-87MG cells assessed as reduction in c... 33691166
U-251 IC50 = 1280.0 nM 5.89 Antiproliferative activity against human U-251 cells assessed as reduction in ce... 33691166

Literature References

PubMed DOI Target Context # Activities
33691166 10.1016/j.bmcl.2021.127915 U-87 MG 1
33691166 10.1016/j.bmcl.2021.127915 U-251 1

Data from ChEMBL 36 via Core Engine