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Compound Detail

CHEMBL4216774

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C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216774
Phase Preclinical
Structure Type MOL
InChI Key DVYYXLNVAXSASA-BEVCVMOBSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
6.01
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H40O4
MW 428.61
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 2.73

Activity Summary

IC50 8 meas. best 8.55
Ki 3 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.55 7.93 2.8 2
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
CHEMBL3136
 Ki 7.77 7.77 17.0 1
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
CHEMBL4693
 Ki 7.77 7.77 17.0 1
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2
CHEMBL3901
 Ki 7.57 7.57 27.0 1
HL-60
CHEMBL383
 IC50 7.52 7.52 30.0 1
MRC5
CHEMBL614181
 IC50 6.64 6.64 230.0 1
HCT-116
CHEMBL394
 IC50 5.5 5.5 3200.0 1
HEK293
CHEMBL614818
 IC50 4.69 4.69 20600.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.63 4.625 23500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2.8 nM 8.55 Growth inhibition of human HeLa cells after 72 hrs by MTT assay 29292225
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 Ki = 17.0 nM 7.77 Inhibition of SERCA1a (unknown origin) ATPase activity 29292225
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 Ki = 17.0 nM 7.77 Inhibition of rabbit skeletal muscle microsomes SERCA1a 32030976
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 Ki = 27.0 nM 7.57 Inhibition of SERCA2a (unknown origin) 32030976
HL-60 IC50 = 30.0 nM 7.52 Cytotoxicity against human HL-60 cells assessed as inhibition of cell proliferat... 29126728
HeLa IC50 = 49.0 nM 7.31 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 29126728
MRC5 IC50 = 230.0 nM 6.64 Growth inhibition of human MRC5 cells after 7 days by MTT assay 29292225
HCT-116 IC50 = 3200.0 nM 5.5 Anticancer activity against human HCT-116 cells assessed as inhibition of cell v... 38746877
HEK293 IC50 = 20600.0 nM 4.69 Cytotoxicity against HEK293 cells assessed as reduction in cell viability incuba... 38746877
Plasmodium falciparum IC50 = 23500.0 nM 4.63 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCR3 i... 29292225
Plasmodium falciparum IC50 = 24000.0 nM 4.62 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... 29292225

Literature References

PubMed DOI Target Context # Activities
29292225 10.1016/j.bmcl.2017.12.050 Plasmodium falciparum 2
29292225 10.1016/j.bmcl.2017.12.050 MRC5 1
29292225 10.1016/j.bmcl.2017.12.050 HeLa 1
29292225 10.1016/j.bmcl.2017.12.050 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 1
32030976 10.1021/acs.jmedchem.9b01509 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 1
32030976 10.1021/acs.jmedchem.9b01509 Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 1
29126728 10.1016/j.ejmech.2017.10.015 HeLa 1
29126728 10.1016/j.ejmech.2017.10.015 HL-60 1
38746877 10.1021/acsmedchemlett.4c00094 HEK293 1
38746877 10.1021/acsmedchemlett.4c00094 HCT-116 1

Data from ChEMBL 36 via Core Engine