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Compound Detail

CHEMBL2151609

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

Basic Information

ChEMBL ID CHEMBL2151609
Phase Preclinical
Structure Type MOL
InChI Key UASNCLNTOSFQBJ-HJCNJGKSSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

554.8
MW (Da)
5.97
ALogP
5
HBA
2
HBD
98.5
PSA (Ų)
0.42
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H54N2O4
MW 554.82
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.49

Activity Summary

IC50 9 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
8505C
CHEMBL1075387
 IC50 5.35 5.35 4460.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.35 5.2833 4460.0 3
MCF7
CHEMBL387
 IC50 5.29 5.29 5080.0 1
SW-1736
CHEMBL614773
 IC50 5.28 5.28 5250.0 1
A549
CHEMBL392
 IC50 5.27 5.27 5380.0 1
A2780
CHEMBL614004
 IC50 5.27 5.27 5390.0 1
DLD-1
CHEMBL614285
 IC50 5.19 5.19 6440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4460.0 nM 5.35 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 21959232
8505C IC50 = 4460.0 nM 5.35 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 21959232
MCF7 IC50 = 5080.0 nM 5.29 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 21959232
SW-1736 IC50 = 5250.0 nM 5.28 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 21959232
A549 IC50 = 5380.0 nM 5.27 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 21959232
A2780 IC50 = 5390.0 nM 5.27 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 5550.0 nM 5.26 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 5820.0 nM 5.24 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 21959232
DLD-1 IC50 = 6440.0 nM 5.19 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 21959232

Literature References

PubMed DOI Target Context # Activities
21959232 10.1016/j.ejmech.2011.08.038 NON-PROTEIN TARGET 3
21959232 10.1016/j.ejmech.2011.08.038 A549 3
21959232 10.1016/j.ejmech.2011.08.038 DLD-1 1
21959232 10.1016/j.ejmech.2011.08.038 MCF7 1
21959232 10.1016/j.ejmech.2011.08.038 SW-1736 1
21959232 10.1016/j.ejmech.2011.08.038 8505C 1
21959232 10.1016/j.ejmech.2011.08.038 A2780 1

Data from ChEMBL 36 via Core Engine