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Compound Detail

CHEMBL1934450

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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(COC(C)=O)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934450
Phase Preclinical
Structure Type MOL
InChI Key KSMCZEDDTUJWBE-QSRYYZERSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
4.04
ALogP
10
HBA
0
HBD
134.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44O10
MW 612.72
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 3.18

Activity Summary

IC50 10 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 7.17 7.17 67.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.495 110.0 4
SK-MEL-28
CHEMBL614919
 IC50 6.96 6.615 110.0 2
MRC5
CHEMBL614181
 IC50 6.51 6.51 310.0 1
ADMET
CHEMBL612558
 IC50 6.24 6.24 580.0 1
MDA-MB-231
CHEMBL400
 IC50 6.18 6.18 655.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 67.0 nM 7.17 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTS assay 22098611
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay 24273633
SK-MEL-28 IC50 = 110.0 nM 6.96 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay 24273633
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytotoxicity against human JMAR cells after 72 hrs by MTS assay 22098611
MRC5 IC50 = 310.0 nM 6.51 Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay 24273633
SK-MEL-28 IC50 = 540.0 nM 6.27 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay 22098611
ADMET IC50 = 580.0 nM 6.24 Cytotoxicity against human MCR5 cells after 72 hrs by MTS assay 22098611
MDA-MB-231 IC50 = 655.0 nM 6.18 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay 24273633
NON-PROTEIN TARGET IC50 = 655.0 nM 6.18 Cytotoxicity against human JMAR cells after 72 hrs by MTS assay 24273633
NON-PROTEIN TARGET IC50 = 910.0 nM 6.04 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