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Compound Detail

CHEMBL4764487

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CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@](C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]4(C)C[C@H](C)C[C@H](C)[C@@H]34)(C1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764487
Phase Preclinical
Structure Type MOL
InChI Key ZQWRYWUCSVPDSS-DHGIPUEMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

533.7
MW (Da)
4.69
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H43NO5
MW 533.71
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 2.00

Activity Summary

IC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.88 4.88 13200.0 1
NCI-H157
CHEMBL614783
 IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 13200.0 nM 4.88 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33691166
NCI-H157 IC50 = 17800.0 nM 4.75 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166

Literature References

PubMed DOI Target Context # Activities
33691166 10.1016/j.bmcl.2021.127915 NCI-H157 2
33691166 10.1016/j.bmcl.2021.127915 A549 2

Data from ChEMBL 36 via Core Engine