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Compound Detail

CHEMBL1269529

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CC1(C)[C@@H](OC(=O)CN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269529
Phase Preclinical
Structure Type MOL
InChI Key JCXQWUFTNMMEEC-HHWJBJDSSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

617.9
MW (Da)
7.58
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H55NO5
MW 617.87
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 2.36

Activity Summary

IC50 11 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.56 5.425 2751.0 2
HepG2
CHEMBL395
 IC50 5.48 5.48 3306.0 1
HeLa
CHEMBL399
 IC50 5.48 5.48 3296.0 1
A2780
CHEMBL614004
 IC50 5.45 5.45 3540.0 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3811.0 1
MDCK
CHEMBL614068
 IC50 5.35 5.35 4431.0 1
DLD-1
CHEMBL614285
 IC50 5.34 5.34 4540.0 1
8505C
CHEMBL1075387
 IC50 5.32 5.32 4790.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.32 5.31 4810.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2751.0 nM 5.56 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 31226654
HepG2 IC50 = 3306.0 nM 5.48 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT... 31226654
HeLa IC50 = 3296.0 nM 5.48 Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... 31226654
A2780 IC50 = 3540.0 nM 5.45 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 3811.0 nM 5.42 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 31226654
MDCK IC50 = 4431.0 nM 5.35 Cytotoxicity against MDCK cells incubated for 72 hrs by MTT assay 31226654
DLD-1 IC50 = 4540.0 nM 5.34 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 4790.0 nM 5.32 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 4810.0 nM 5.32 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 5030.0 nM 5.3 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
A549 IC50 = 5070.0 nM 5.29 Cytotoxicity against human A549 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 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 A549 1
20932766 10.1016/j.bmc.2010.08.054 DLD-1 1
31226654 10.1016/j.ejmech.2019.06.029 A549 1
31226654 10.1016/j.ejmech.2019.06.029 MCF7 1
31226654 10.1016/j.ejmech.2019.06.029 HepG2 1
31226654 10.1016/j.ejmech.2019.06.029 HeLa 1
31226654 10.1016/j.ejmech.2019.06.029 MDCK 1

Data from ChEMBL 36 via Core Engine