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Compound Detail

CHEMBL312687

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

Basic Information

ChEMBL ID CHEMBL312687
Phase Preclinical
Structure Type MOL
InChI Key ACWNTJJUZAIOLW-BWXYOZBYSA-N
17
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

498.8
MW (Da)
7.66
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.32
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 C32H50O4
MW 498.75
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.01

Activity Summary

IC50 20 meas. best 5.33
EC50 10 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.35 5.35 4500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.33 5.13 4650.0 2
A549
CHEMBL392
 EC50 5.21 5.21 6200.0 1
A549
CHEMBL392
 IC50 5.17 5.03 6700.0 3
SW-1736
CHEMBL614773
 IC50 5.14 5.14 7300.0 1
FaDu
CHEMBL612250
 EC50 5.14 5.14 7200.0 1
HCT-116
CHEMBL394
 IC50 5.02 5.02 9600.0 1
A-431
CHEMBL614069
 IC50 4.97 4.97 10720.0 1
MCF7
CHEMBL387
 EC50 4.96 4.96 11000.0 2
MCF7
CHEMBL387
 IC50 4.96 4.96 11060.0 1
HT-29
CHEMBL384
 IC50 4.79 4.705 16140.0 2
PC-3
CHEMBL390
 IC50 4.77 4.77 17000.0 1
K562
CHEMBL385
 IC50 4.75 4.735 18000.0 2
A2780
CHEMBL614004
 EC50 4.74 4.74 18300.0 2
A-375
CHEMBL613859
 EC50 4.72 4.72 19200.0 1
A2780
CHEMBL614004
 IC50 4.72 4.72 18990.0 1
H9
CHEMBL614806
 IC50 4.7 4.7 20000.0 1
DLD-1
CHEMBL614285
 IC50 4.7 4.7 20000.0 1
HT-29
CHEMBL384
 EC50 4.67 4.67 21300.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.6 4.6 25000.0 1
ADMET
CHEMBL612558
 IC50 4.24 4.24 57000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.18 4.18 65500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 4500.0 nM 5.35 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 26547057
NON-PROTEIN TARGET IC50 = 4650.0 nM 5.33 Cytotoxicity against human 518A2 cells after 96 hrs by SRB colorimetric assay 20472329
A549 EC50 = 6200.0 nM 5.21 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 26547057
A549 IC50 = 6700.0 nM 5.17 Cytotoxic activity in human A549 cells assessed as reduction in cell viability 31141361
A549 IC50 = 6730.0 nM 5.17 Cytotoxicity against human A549 cells after 96 hrs by SRB colorimetric assay 20472329
FaDu EC50 = 7200.0 nM 5.14 Cytotoxicity against human FaDu cells assessed as reduction in cell viability in... 32956968
SW-1736 IC50 = 7300.0 nM 5.14 Cytotoxicity against human SW1736 cells after 96 hrs by SRB colorimetric assay 20472329
HCT-116 IC50 = 9600.0 nM 5.02 Cytotoxic activity in human HCT116 cells assessed as reduction in cell viability 31141361
A-431 IC50 = 10720.0 nM 4.97 Cytotoxicity against human A431 cells after 96 hrs by SRB colorimetric assay 20472329
MCF7 EC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 32956968
MCF7 EC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 26547057
MCF7 IC50 = 11060.0 nM 4.96 Cytotoxicity against human MCF7 cells after 96 hrs by SRB colorimetric assay 20472329
NON-PROTEIN TARGET IC50 = 11840.0 nM 4.93 Cytotoxicity against human A253 cells after 96 hrs by SRB colorimetric assay 20472329
HT-29 IC50 = 16140.0 nM 4.79 Cytotoxicity against human HT-29 cells after 96 hrs by SRB colorimetric assay 20472329
PC-3 IC50 = 17000.0 nM 4.77 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 15270560
A549 IC50 = 18000.0 nM 4.75 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs 17614290
K562 IC50 = 18000.0 nM 4.75 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 15270560
A2780 EC50 = 18300.0 nM 4.74 Cytotoxicity against human A2780 cells assessed as reduction in cell viability i... 32956968
A2780 EC50 = 18300.0 nM 4.74 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 26547057
A2780 IC50 = 18990.0 nM 4.72 Cytotoxicity against human A2780 cells after 96 hrs by SRB colorimetric assay 20472329

Literature References

PubMed DOI Target Context # Activities
32956968 10.1016/j.ejmech.2020.112815 Unchecked 5
2832544 10.1021/np50054a031 Unchecked 5
2832544 10.1021/np50054a031 Raji 4
11527742 10.1016/s0960-894x(01)00460-7 SK-MEL-2 2
20472329 10.1016/j.ejmech.2010.04.018 NON-PROTEIN TARGET 2
15270560 10.1021/np049938m K562 2
15270560 10.1021/np049938m PC-3 1
8176401 10.1021/np50104a008 Protein kinase C epsilon type 1
8176401 10.1021/np50104a008 Protein kinase C beta type 1
8176401 10.1021/np50104a008 ADMET 1
8176401 10.1021/np50104a008 H9 1
8176401 10.1021/np50104a008 Human immunodeficiency virus 1 1
15270560 10.1021/np049938m CCRF-CEM 1
15270560 10.1021/np049938m HT-29 1
11527742 10.1016/s0960-894x(01)00460-7 HCT-116 1
17614290 10.1016/j.bmc.2007.06.033 ADMET 1
17614290 10.1016/j.bmc.2007.06.033 DLD-1 1
17614290 10.1016/j.bmc.2007.06.033 A549 1
11527742 10.1016/s0960-894x(01)00460-7 PC-3 1
11527742 10.1016/s0960-894x(01)00460-7 UACC-257 1

Data from ChEMBL 36 via Core Engine