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Compound Detail

CHEMBL1170485

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O=C1C=CCC(/C=C/c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170485
Phase Preclinical
Structure Type MOL
InChI Key RLGHFVLWYYVMQZ-MDZDMXLPSA-N

Known Names

(R,S)-Goniothalamin
13
Targets
29
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

200.2
MW (Da)
2.57
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H12O2
MW 200.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 2.29

Activity Summary

IC50 28 meas. best 6.77
EC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.77 5.74 170.0 4
HepG2
CHEMBL395
 IC50 5.62 5.62 2400.0 1
KB
CHEMBL398
 IC50 5.52 5.52 3000.0 1
MCF7
CHEMBL387
 IC50 5.46 5.46 3500.0 1
P388
CHEMBL389
 IC50 5.42 5.42 3800.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.27 5400.0 4
MDA-MB-231
CHEMBL400
 IC50 5.27 5.27 5400.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.07 5.07 8516.0 1
WEHI-164
CHEMBL614227
 IC50 5.07 5.07 8500.0 4
A549
CHEMBL392
 IC50 5.04 4.75 9100.0 2
HT-29
CHEMBL384
 IC50 5.0 5.0 10100.0 1
HBL-100
CHEMBL614811
 IC50 4.65 4.65 22400.0 1
H4
CHEMBL1075452
 EC50 4.01 4.01 98342.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 1315.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Unchecked IC50 = 2180.0 nM 5.66 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
HepG2 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HepG2 cells after 24 hrs 20392543
KB IC50 = 3000.0 nM 5.52 Cytotoxicity against human KB cells after 24 hrs 20392543
MCF7 IC50 = 3500.0 nM 5.46 Cytotoxicity against human MCF7 cells after 24 hrs 20392543
P388 IC50 = 3800.0 nM 5.42 Cytotoxicity against mouse P388 cells 20392543
P388 IC50 = 3800.0 nM 5.42 Cytotoxicity against mouse P388 cells 20392543
P388 IC50 = 3800.0 nM 5.42 Cytotoxicity against mouse P388 cells 20392543
P388 IC50 = 3800.0 nM 5.42 Cytotoxicity against mouse P388 cells 20392543
MDA-MB-231 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MDA-MB-231 cells 20392543
MDA-MB-231 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MDA-MB-231 cells 20392543
NON-PROTEIN TARGET IC50 = 5400.0 nM 5.27 Cytotoxicity against human Hep3B cells 20392543
MDA-MB-231 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MDA-MB-231 cells 20392543
NON-PROTEIN TARGET IC50 = 5400.0 nM 5.27 Cytotoxicity against human Hep3B cells 20392543
NON-PROTEIN TARGET IC50 = 5400.0 nM 5.27 Cytotoxicity against human Hep3B cells 20392543
NON-PROTEIN TARGET IC50 = 5400.0 nM 5.27 Cytotoxicity against human Hep3B cells 20392543
MDA-MB-231 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MDA-MB-231 cells 20392543
WEHI-164 IC50 = 8500.0 nM 5.07 Cytotoxicity against mouse WEHI164 cells 20392543
WEHI-164 IC50 = 8500.0 nM 5.07 Cytotoxicity against mouse WEHI164 cells 20392543

Literature References

PubMed DOI Target Context # Activities
20729093 10.1016/j.bmc.2010.07.053 Mus musculus 11
20729093 10.1016/j.bmc.2010.07.053 NON-PROTEIN TARGET 11
20392543 10.1016/j.ejmech.2010.03.032 MDA-MB-231 4
20392543 10.1016/j.ejmech.2010.03.032 NON-PROTEIN TARGET 4
20392543 10.1016/j.ejmech.2010.03.032 WEHI-164 4
20392543 10.1016/j.ejmech.2010.03.032 P388 4
21873054 10.1016/j.bmcl.2011.08.020 Jurkat 3
28214230 10.1016/j.bmc.2017.02.004 Saccharomyces cerevisiae 1
28214230 10.1016/j.bmc.2017.02.004 A549 1
20729093 10.1016/j.bmc.2010.07.053 U-251 1
20729093 10.1016/j.bmc.2010.07.053 HT-29 1
20729093 10.1016/j.bmc.2010.07.053 OVCAR-3 1
20729093 10.1016/j.bmc.2010.07.053 NCI-H460 1
20729093 10.1016/j.bmc.2010.07.053 786-0 1
20729093 10.1016/j.bmc.2010.07.053 MCF7 1
20729093 10.1016/j.bmc.2010.07.053 UACC-62 1
20392543 10.1016/j.ejmech.2010.03.032 KB 1
20392543 10.1016/j.ejmech.2010.03.032 MCF7 1
20392543 10.1016/j.ejmech.2010.03.032 HT-29 1
20392543 10.1016/j.ejmech.2010.03.032 A549 1

Data from ChEMBL 36 via Core Engine