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Compound Detail

CHEMBL1269537

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CC(C)OC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269537
Phase Preclinical
Structure Type MOL
InChI Key JBOQVILCSXWFTD-WFDDHEJUSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

583.9
MW (Da)
7.18
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H57NO5
MW 583.85
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 2.43

Activity Summary

IC50 15 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.77 5.77 1700.0 1
A-431
CHEMBL614069
 IC50 5.51 5.51 3110.0 1
A549
CHEMBL392
 IC50 5.5 5.5 3170.0 1
HCT-8
CHEMBL613510
 IC50 5.48 5.48 3320.0 1
8505C
CHEMBL1075387
 IC50 5.46 5.46 3510.0 1
HT-29
CHEMBL384
 IC50 5.46 5.46 3470.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.46 5.35 3500.0 3
SW480
CHEMBL612544
 IC50 5.46 5.46 3470.0 1
SW-1736
CHEMBL614773
 IC50 5.46 5.46 3460.0 1
MCF7
CHEMBL387
 IC50 5.45 5.45 3520.0 1
HCT-116
CHEMBL394
 IC50 5.32 5.32 4820.0 1
FaDu
CHEMBL612250
 IC50 5.26 5.26 5480.0 1
DLD-1
CHEMBL614285
 IC50 5.25 5.25 5670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
A-431 IC50 = 3110.0 nM 5.51 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20932766
A549 IC50 = 3170.0 nM 5.5 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
HCT-8 IC50 = 3320.0 nM 5.48 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 3510.0 nM 5.46 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
HT-29 IC50 = 3470.0 nM 5.46 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20932766
SW-1736 IC50 = 3460.0 nM 5.46 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
SW480 IC50 = 3470.0 nM 5.46 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 3520.0 nM 5.45 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 4730.0 nM 5.33 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
HCT-116 IC50 = 4820.0 nM 5.32 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 5480.0 nM 5.26 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20932766
FaDu IC50 = 5480.0 nM 5.26 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 5670.0 nM 5.25 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766

Literature References

PubMed DOI Target Context # Activities
20932766 10.1016/j.bmc.2010.08.054 NON-PROTEIN TARGET 3
20932766 10.1016/j.bmc.2010.08.054 A549 2
20932766 10.1016/j.bmc.2010.08.054 8505C 1
20932766 10.1016/j.bmc.2010.08.054 A2780 1
20932766 10.1016/j.bmc.2010.08.054 A-431 1
20932766 10.1016/j.bmc.2010.08.054 DLD-1 1
20932766 10.1016/j.bmc.2010.08.054 FaDu 1
20932766 10.1016/j.bmc.2010.08.054 HCT-116 1
20932766 10.1016/j.bmc.2010.08.054 HCT-8 1
20932766 10.1016/j.bmc.2010.08.054 HT-29 1
20932766 10.1016/j.bmc.2010.08.054 MCF7 1
20932766 10.1016/j.bmc.2010.08.054 SW-1736 1
20932766 10.1016/j.bmc.2010.08.054 SW480 1

Data from ChEMBL 36 via Core Engine