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Compound Detail

CHEMBL4802119

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C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@]4(OC)C[C@H](C(=O)N4)C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4802119
Phase Preclinical
Structure Type MOL
InChI Key LCKLFHNMJWXRII-BCGLTIKRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

517.7
MW (Da)
5.74
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.40
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H43NO4
MW 517.71
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.04

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 4.71 4.71 19600.0 1
A549
CHEMBL392
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 19600.0 nM 4.71 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166
A549 IC50 = 25200.0 nM 4.6 Antiproliferative activity against human A549 cells assessed as reduction in cel... 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