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Compound Detail

CHEMBL1271592

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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](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271592
Phase Preclinical
Structure Type MOL
InChI Key LMMNMOOOUGNQGA-IREBYWSLSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

512.8
MW (Da)
7.28
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H52O4
MW 512.78
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.73

Activity Summary

IC50 16 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-1736
CHEMBL614773
 IC50 4.89 4.89 12770.0 1
8505C
CHEMBL1075387
 IC50 4.85 4.85 14240.0 1
A549
CHEMBL392
 IC50 4.84 4.84 14410.0 1
FaDu
CHEMBL612250
 IC50 4.84 4.84 14420.0 1
SW480
CHEMBL612544
 IC50 4.81 4.81 15330.0 1
HT-29
CHEMBL384
 IC50 4.8 4.8 15970.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.78 15760.0 3
MCF7
CHEMBL387
 IC50 4.79 4.79 16040.0 1
HCT-8
CHEMBL613510
 IC50 4.62 4.62 24120.0 1
A2780
CHEMBL614004
 IC50 4.6 4.6 24950.0 1
HCT-116
CHEMBL394
 IC50 4.58 4.58 26440.0 1
DLD-1
CHEMBL614285
 IC50 4.56 4.56 27610.0 1
A-431
CHEMBL614069
 IC50 4.5 4.5 32010.0 1
ADMET
CHEMBL612558
 IC50 4.49 4.49 32370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-1736 IC50 = 12770.0 nM 4.89 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 14240.0 nM 4.85 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
A549 IC50 = 14410.0 nM 4.84 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
FaDu IC50 = 14420.0 nM 4.84 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20932766
SW480 IC50 = 15330.0 nM 4.81 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 15760.0 nM 4.8 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
HT-29 IC50 = 15970.0 nM 4.8 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 15930.0 nM 4.8 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 16040.0 nM 4.79 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 18150.0 nM 4.74 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20932766
HCT-8 IC50 = 24120.0 nM 4.62 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20932766
A2780 IC50 = 24950.0 nM 4.6 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
HCT-116 IC50 = 26440.0 nM 4.58 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 27610.0 nM 4.56 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766
A-431 IC50 = 32010.0 nM 4.5 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20932766
ADMET IC50 = 32370.0 nM 4.49 Cytotoxicity against mouse NIH/3T3 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
20932766 10.1016/j.bmc.2010.08.054 ADMET 1

Data from ChEMBL 36 via Core Engine