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Compound Detail

CHEMBL6067716

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CC1(C)[C@@H]2CC[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@@]35C)C[C@]24CCC1(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6067716
Phase Preclinical
Structure Type MOL
InChI Key KICMHEXYHMRMKU-CUADGNPJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
4.67
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H40O4
MW 416.60
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.78

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.09 5.09 8100.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 8100.0 nM 5.09 Antiproliferative activity against human KB cells assessed as reduction in cell ... 38970504
Unchecked IC50 = 9000.0 nM 5.05 Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... 38970504

Literature References

PubMed DOI Target Context # Activities
38970504 10.1021/acs.jnatprod.4c00313 A549 1
38970504 10.1021/acs.jnatprod.4c00313 MDA-MB-231 1
38970504 10.1021/acs.jnatprod.4c00313 MCF7 1
38970504 10.1021/acs.jnatprod.4c00313 KB 1
38970504 10.1021/acs.jnatprod.4c00313 Unchecked 1

Data from ChEMBL 36 via Core Engine