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Compound Detail

CHEMBL477923

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C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477923
Phase Preclinical
Structure Type MOL
InChI Key KTEXNACQROZXEV-QLIGOWBFSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.76
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.93

Activity Summary

IC50 11 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.515 1200.0 2
HCT-116
CHEMBL394
 IC50 5.5 5.5 3130.0 1
C6
CHEMBL614657
 IC50 5.41 5.41 3900.0 1
HepG2
CHEMBL395
 IC50 5.24 5.24 5710.0 1
U-87 MG
CHEMBL614247
 IC50 5.24 5.24 5750.0 1
MCF7
CHEMBL387
 IC50 5.23 5.23 5900.0 1
PC-9
CHEMBL614102
 IC50 5.18 5.18 6610.0 1
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7400.0 1
HEK293
CHEMBL614818
 IC50 5.07 5.07 8500.0 1
BGC-823
CHEMBL614526
 IC50 4.8 4.8 15770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 25102048
HCT-116 IC50 = 3130.0 nM 5.5 Antiproliferation activity against human HCT116 cells assessed as reduction in c... 32546298
C6 IC50 = 3900.0 nM 5.41 Cytotoxicity against rat C6 cells assessed as cell viability after 72 hrs by CCK... 25102048
U-87 MG IC50 = 5750.0 nM 5.24 Antiproliferation activity against human U87MG cells assessed as reduction in ce... 32546298
HepG2 IC50 = 5710.0 nM 5.24 Antiproliferation activity against human HepG2 cells assessed as reduction in ce... 32546298
MCF7 IC50 = 5900.0 nM 5.23 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 25102048
PC-9 IC50 = 6610.0 nM 5.18 Antiproliferation activity against human PC9 cells assessed as reduction in cell... 32546298
Unchecked IC50 = 7400.0 nM 5.13 Inhibition of NF-kappaB-mediated transcriptional activity transfected in PMA-sti... 19269818
NON-PROTEIN TARGET IC50 = 7700.0 nM 5.11 Cytotoxicity against human SUM159 cells assessed as cell viability after 72 hrs ... 25102048
HEK293 IC50 = 8500.0 nM 5.07 Inhibition of MMP9 gene transcription in PMA-stimulated HEK293 cells after 24 hr... 19269818
BGC-823 IC50 = 15770.0 nM 4.8 Antiproliferation activity against human BGC823 cells assessed as reduction in c... 32546298

Literature References

PubMed DOI Target Context # Activities
19269818 10.1016/j.bmcl.2009.02.080 HEK293 2
19269818 10.1016/j.bmcl.2009.02.080 THP-1 2
25102048 10.1021/jm5009456 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19269818 10.1016/j.bmcl.2009.02.080 Unchecked 1
25102048 10.1021/jm5009456 MCF7 1
25102048 10.1021/jm5009456 C6 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
32546298 10.1016/j.bmc.2020.115557 HCT-116 1
32546298 10.1016/j.bmc.2020.115557 U-87 MG 1
32546298 10.1016/j.bmc.2020.115557 HepG2 1
32546298 10.1016/j.bmc.2020.115557 BGC-823 1
32546298 10.1016/j.bmc.2020.115557 PC-9 1

Data from ChEMBL 36 via Core Engine