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Compound Detail

CHEMBL1934451

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CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934451
Phase Preclinical
Structure Type MOL
InChI Key FDBKWVVSYLVJAN-QHYCPOAMSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
3.47
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42O9
MW 570.68
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 3.41

Activity Summary

IC50 10 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.24 6.4925 58.0 4
B16-F10
CHEMBL612656
 IC50 7.01 7.01 98.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.77 6.43 170.0 2
MRC5
CHEMBL614181
 IC50 6.53 6.53 295.0 1
ADMET
CHEMBL612558
 IC50 6.39 6.39 410.0 1
MDA-MB-231
CHEMBL400
 IC50 6.2 6.2 635.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 58.0 nM 7.24 Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay 24273633
B16-F10 IC50 = 98.0 nM 7.01 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTS assay 22098611
NON-PROTEIN TARGET IC50 = 140.0 nM 6.85 Cytotoxicity against human JMAR cells after 72 hrs by MTS assay 22098611
SK-MEL-28 IC50 = 170.0 nM 6.77 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay 24273633
MRC5 IC50 = 295.0 nM 6.53 Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay 24273633
ADMET IC50 = 410.0 nM 6.39 Cytotoxicity against human MCR5 cells after 72 hrs by MTS assay 22098611
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against human JMAR cells after 72 hrs by MTS assay 24273633
MDA-MB-231 IC50 = 635.0 nM 6.2 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay 24273633
SK-MEL-28 IC50 = 810.0 nM 6.09 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay 22098611
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay 22098611

Literature References

PubMed DOI Target Context # Activities
22098611 10.1021/np200635r NON-PROTEIN TARGET 2
24273633 10.1021/ml400267q NON-PROTEIN TARGET 2
22098611 10.1021/np200635r B16-F10 1
22098611 10.1021/np200635r SK-MEL-28 1
22098611 10.1021/np200635r ADMET 1
24273633 10.1021/ml400267q MRC5 1
24273633 10.1021/ml400267q SK-MEL-28 1
24273633 10.1021/ml400267q MDA-MB-231 1

Data from ChEMBL 36 via Core Engine