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Compound Detail

CHEMBL1269535

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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](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 CHEMBL1269535
Phase Preclinical
Structure Type MOL
InChI Key PFILNRFHVVERBY-SGIMCEGQSA-N
14
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

555.8
MW (Da)
6.40
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.41
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 C34H53NO5
MW 555.80
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.70

Activity Summary

IC50 15 meas. best 5.65
Ki 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.65 5.65 2250.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.65 5.5833 2260.0 3
A549
CHEMBL392
 IC50 5.65 5.65 2260.0 1
HCT-116
CHEMBL394
 IC50 5.65 5.65 2250.0 1
FaDu
CHEMBL612250
 IC50 5.65 5.65 2250.0 1
HCT-8
CHEMBL613510
 IC50 5.65 5.65 2260.0 1
A2780
CHEMBL614004
 IC50 5.65 5.65 2240.0 1
SW-1736
CHEMBL614773
 IC50 5.65 5.65 2250.0 1
A-431
CHEMBL614069
 IC50 5.63 5.63 2360.0 1
HT-29
CHEMBL384
 IC50 5.55 5.55 2800.0 1
8505C
CHEMBL1075387
 IC50 5.54 5.54 2920.0 1
DLD-1
CHEMBL614285
 IC50 5.47 5.47 3350.0 1
SW480
CHEMBL612544
 IC50 5.45 5.45 3520.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.75 4.75 17670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2260.0 nM 5.65 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 2260.0 nM 5.65 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
A2780 IC50 = 2240.0 nM 5.65 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
A549 IC50 = 2260.0 nM 5.65 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
FaDu IC50 = 2250.0 nM 5.65 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20932766
HCT-116 IC50 = 2250.0 nM 5.65 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20932766
HCT-8 IC50 = 2260.0 nM 5.65 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 2250.0 nM 5.65 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
SW-1736 IC50 = 2250.0 nM 5.65 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
A-431 IC50 = 2360.0 nM 5.63 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20932766
HT-29 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 2920.0 nM 5.54 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 3350.0 nM 5.47 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 3560.0 nM 5.45 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
SW480 IC50 = 3520.0 nM 5.45 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20932766
Acetylcholinesterase Ki = 17670.0 nM 4.75 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 24853320

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
24853320 10.1016/j.bmc.2014.04.046 Acetylcholinesterase 1
24853320 10.1016/j.bmc.2014.04.046 Cholinesterase 1
24853320 10.1016/j.bmc.2014.04.046 Unchecked 1

Data from ChEMBL 36 via Core Engine