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Compound Detail

CHEMBL382849

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CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382849
Phase Preclinical
Structure Type MOL
InChI Key LZYGZWJAFQLDDH-FWDDYHNSSA-N
13
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.87
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.64
QED
0
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 C18H24O4
MW 304.39
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 3.23

Activity Summary

IC50 17 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.18 6.18 660.0 1
KB
CHEMBL398
 IC50 5.93 5.46 1180.0 2
A2780
CHEMBL614004
 IC50 5.91 5.91 1230.0 1
HUVEC
CHEMBL613979
 IC50 5.88 5.88 1320.0 1
Col2
CHEMBL614462
 IC50 5.87 5.87 1350.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.65 1520.0 3
A-375
CHEMBL613859
 IC50 5.82 5.82 1500.0 1
Lu1
CHEMBL613290
 IC50 5.79 5.79 1640.0 1
LNCaP
CHEMBL612518
 IC50 5.75 5.75 1780.0 1
A549
CHEMBL392
 IC50 5.61 5.61 2450.0 1
MCF7
CHEMBL387
 IC50 5.51 5.51 3090.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.04 5.0 9100.0 2
Vero
CHEMBL391
 IC50 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 660.0 nM 6.18 Cytotoxicity against human promyelocytic leukemia HL60 cell line 16420055
KB IC50 = 1180.0 nM 5.93 Cytotoxicity against human oral epidermoid carcinoma KB cell line 16420055
A2780 IC50 = 1230.0 nM 5.91 Growth inhibition human A2780 cells after 72 hrs by MTS assay 30633861
HUVEC IC50 = 1320.0 nM 5.88 Cytotoxicity against HUVEC cell line 16420055
Col2 IC50 = 1350.0 nM 5.87 Cytotoxicity against human colon carcinoma Col2 cell line 16420055
HCT-116 IC50 = 1520.0 nM 5.82 Growth inhibition human HCT116 cells after 72 hrs by MTS assay 30633861
A-375 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A375 cells assessed as cell growth inhibition after 4... 30633861
Lu1 IC50 = 1640.0 nM 5.79 Cytotoxicity against human lung carcinoma Lu1 cell line 16420055
LNCaP IC50 = 1780.0 nM 5.75 Cytotoxicity against human prostate carcinoma LNCaP cell line 16420055
HCT-116 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 30633861
A549 IC50 = 2450.0 nM 5.61 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 30633861
MCF7 IC50 = 3090.0 nM 5.51 Cytotoxicity against human breast carcinoma MCF7 cell line 16420055
HCT-116 IC50 = 3670.0 nM 5.43 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 30633861
Plasmodium falciparum IC50 = 9100.0 nM 5.04 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 26928423
KB IC50 = 10200.0 nM 4.99 Cytotoxicity against human KB cells by sulforhodamine B assay 26928423
Plasmodium falciparum IC50 = 11100.0 nM 4.96 Antiplasmodial activity against chloroquine/antifolate-sensitive Plasmodium falc... 26928423
Vero IC50 = 13500.0 nM 4.87 Cytotoxicity against African green monkey Vero cells by sulforhodamine B assay 26928423

Literature References

PubMed DOI Target Context # Activities
30633861 10.1021/acs.jmedchem.8b01742 HCT-116 23
30633861 10.1021/acs.jmedchem.8b01742 Unchecked 4
30633861 10.1021/acs.jmedchem.8b01742 Mus musculus 3
30633861 10.1021/acs.jmedchem.8b01742 ADMET 3
30633861 10.1021/acs.jmedchem.8b01742 A-375 3
26928423 10.1021/acs.jnatprod.5b01054 Plasmodium falciparum 2
30633861 10.1021/acs.jmedchem.8b01742 HeLa 2
30633861 10.1021/acs.jmedchem.8b01742 A2780 1
16420055 10.1021/jm0509492 HUVEC 1
16420055 10.1021/jm0509492 HL-60 1
16420055 10.1021/jm0509492 MCF7 1
16420055 10.1021/jm0509492 LNCaP 1
16420055 10.1021/jm0509492 Col2 1
30633861 10.1021/acs.jmedchem.8b01742 A549 1
30633861 10.1021/acs.jmedchem.8b01742 Panel NCI-60 (60 carcinoma cell lines) 1
30633861 10.1021/acs.jmedchem.8b01742 HT-29 1
16420055 10.1021/jm0509492 Lu1 1
26928423 10.1021/acs.jnatprod.5b01054 KB 1
26928423 10.1021/acs.jnatprod.5b01054 Vero 1
16420055 10.1021/jm0509492 KB 1

Data from ChEMBL 36 via Core Engine