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Compound Detail

CHEMBL1269536

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CCOC(=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 CHEMBL1269536
Phase Preclinical
Structure Type MOL
InChI Key UPHKUIAFGDWSBM-IWBJCKGMSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

569.8
MW (Da)
6.79
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.37
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 C35H55NO5
MW 569.83
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.51

Activity Summary

IC50 15 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-8
CHEMBL613510
 IC50 5.62 5.62 2420.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.59 5.51 2550.0 3
A-431
CHEMBL614069
 IC50 5.56 5.56 2760.0 1
A2780
CHEMBL614004
 IC50 5.49 5.49 3260.0 1
SW480
CHEMBL612544
 IC50 5.48 5.48 3320.0 1
MCF7
CHEMBL387
 IC50 5.45 5.45 3550.0 1
FaDu
CHEMBL612250
 IC50 5.41 5.41 3900.0 1
SW-1736
CHEMBL614773
 IC50 5.39 5.39 4110.0 1
HCT-116
CHEMBL394
 IC50 5.37 5.37 4250.0 1
HT-29
CHEMBL384
 IC50 5.36 5.36 4380.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4350.0 1
8505C
CHEMBL1075387
 IC50 5.35 5.35 4430.0 1
DLD-1
CHEMBL614285
 IC50 5.35 5.35 4490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-8 IC50 = 2420.0 nM 5.62 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 2550.0 nM 5.59 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 2760.0 nM 5.56 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20932766
A-431 IC50 = 2760.0 nM 5.56 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20932766
A2780 IC50 = 3260.0 nM 5.49 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
SW480 IC50 = 3320.0 nM 5.48 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 3550.0 nM 5.45 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
FaDu IC50 = 3900.0 nM 5.41 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20932766
SW-1736 IC50 = 4110.0 nM 5.39 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 4130.0 nM 5.38 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
HCT-116 IC50 = 4250.0 nM 5.37 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20932766
A549 IC50 = 4350.0 nM 5.36 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
HT-29 IC50 = 4380.0 nM 5.36 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 4430.0 nM 5.35 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 4490.0 nM 5.35 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 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 A549 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