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Compound Detail

CHEMBL1080280

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C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080280
Phase Preclinical
Structure Type MOL
InChI Key PNDHMMQVMNVWPV-VFUWXHBOSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.8
MW (Da)
7.57
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H52O3
MW 484.77
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.11

Activity Summary

IC50 17 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.97 4.97 10710.0 1
HT-29
CHEMBL384
 IC50 4.96 4.96 10960.0 1
MCF7
CHEMBL387
 IC50 4.94 4.94 11380.0 1
A2780
CHEMBL614004
 IC50 4.93 4.93 11740.0 1
Semliki Forest virus
CHEMBL613724
 IC50 4.92 4.92 12022.6 2
SW-1736
CHEMBL614773
 IC50 4.92 4.92 11950.0 1
A-431
CHEMBL614069
 IC50 4.91 4.91 12190.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.8333 12870.0 3
DLD-1
CHEMBL614285
 IC50 4.88 4.88 13120.0 1
FaDu
CHEMBL612250
 IC50 4.86 4.86 13950.0 1
SW480
CHEMBL612544
 IC50 4.86 4.86 13680.0 1
A549
CHEMBL392
 IC50 4.84 4.84 14370.0 1
8505C
CHEMBL1075387
 IC50 4.83 4.83 14740.0 1
HCT-8
CHEMBL613510
 IC50 4.75 4.75 17980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 10710.0 nM 4.97 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20451375
HT-29 IC50 = 10960.0 nM 4.96 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20451375
MCF7 IC50 = 11380.0 nM 4.94 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20451375
A2780 IC50 = 11740.0 nM 4.93 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20451375
Semliki Forest virus IC50 = 12100.0 nM 4.92 Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... 19839605
Semliki Forest virus IC50 = 12022.64 nM 4.92 Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... 19839605
SW-1736 IC50 = 11950.0 nM 4.92 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20451375
A-431 IC50 = 12190.0 nM 4.91 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 12870.0 nM 4.89 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20451375
DLD-1 IC50 = 13120.0 nM 4.88 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20451375
FaDu IC50 = 13950.0 nM 4.86 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20451375
SW480 IC50 = 13680.0 nM 4.86 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20451375
A549 IC50 = 14370.0 nM 4.84 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20451375
8505C IC50 = 14740.0 nM 4.83 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 15540.0 nM 4.81 Cytotoxicity against human Liposarcoma cells after 96 hrs by SRB assay 20451375
NON-PROTEIN TARGET IC50 = 15840.0 nM 4.8 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20451375
HCT-8 IC50 = 17980.0 nM 4.75 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20451375

Literature References

PubMed DOI Target Context # Activities
20451375 10.1016/j.bmcl.2010.04.004 NON-PROTEIN TARGET 3
19839605 10.1021/np9003245 Semliki Forest virus 3
19839605 10.1021/np9003245 ADMET 2
24694263 10.1021/np400947d NON-PROTEIN TARGET 2
25927586 10.1021/np501025r Human immunodeficiency virus 1 1
24694263 10.1021/np400947d SF-268 1
24694263 10.1021/np400947d MCF7 1
24694263 10.1021/np400947d NCI-H460 1
24694263 10.1021/np400947d P388 1
20451375 10.1016/j.bmcl.2010.04.004 SW-1736 1
20451375 10.1016/j.bmcl.2010.04.004 SW480 1
20451375 10.1016/j.bmcl.2010.04.004 MCF7 1
20451375 10.1016/j.bmcl.2010.04.004 HT-29 1
20451375 10.1016/j.bmcl.2010.04.004 HCT-116 1
20451375 10.1016/j.bmcl.2010.04.004 HCT-8 1
20451375 10.1016/j.bmcl.2010.04.004 FaDu 1
20451375 10.1016/j.bmcl.2010.04.004 DLD-1 1
20451375 10.1016/j.bmcl.2010.04.004 A2780 1
20451375 10.1016/j.bmcl.2010.04.004 A549 1
20451375 10.1016/j.bmcl.2010.04.004 A-431 1

Data from ChEMBL 36 via Core Engine