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Compound Detail

CHEMBL472887

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COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472887
Phase Preclinical
Structure Type MOL
InChI Key YOTDZZKBJHGVNA-KLCVKJMQSA-N
21
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.94
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26O5
MW 394.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.13

Activity Summary

IC50 27 meas. best 5.52
EC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.46 5.115 3500.0 4
HT-29
CHEMBL384
 IC50 5.4 5.4 4000.0 1
SW-620
CHEMBL612262
 IC50 5.35 5.35 4500.0 1
PANC-1
CHEMBL614139
 IC50 5.35 5.35 4460.0 1
PC-3
CHEMBL390
 IC50 5.28 5.14 5200.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 5.24 5570.0 2
A549
CHEMBL392
 IC50 5.07 5.035 8500.0 2
NHDF
CHEMBL614200
 IC50 5.01 5.01 9700.0 1
GCIY
CHEMBL2366234
 IC50 5.0 5.0 10000.0 1
HuCCT-1
CHEMBL614581
 IC50 5.0 5.0 10000.0 1
ACHN
CHEMBL614519
 IC50 5.0 5.0 10000.0 1
DLD-1
CHEMBL614285
 IC50 5.0 5.0 10000.0 1
A-431
CHEMBL614069
 IC50 5.0 5.0 10000.0 1
Huh-7
CHEMBL614039
 IC50 5.0 5.0 10000.0 1
G-361
CHEMBL614036
 IC50 5.0 5.0 10000.0 1
HCT-116
CHEMBL394
 IC50 5.0 5.0 10000.0 1
MCF7
CHEMBL387
 IC50 5.0 4.935 10000.0 2
8505C
CHEMBL1075387
 IC50 5.0 5.0 10000.0 1
Molecular identity unknown
CHEMBL612546
 EC50 4.8 4.8 15900.0 1
RAW264.7
CHEMBL612557
 IC50 4.7 4.7 19770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803
Unchecked IC50 = 3500.0 nM 5.46 Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay 30138803
HT-29 IC50 = 4000.0 nM 5.4 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 4460.0 nM 5.35 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
SW-620 IC50 = 4500.0 nM 5.35 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 30138803
PC-3 IC50 = 5200.0 nM 5.28 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
NON-PROTEIN TARGET IC50 = 5570.0 nM 5.25 Cytotoxicity against human NB4 cells assessed as reduction in cell viability aft... 24960549
NON-PROTEIN TARGET IC50 = 5850.0 nM 5.23 Cytotoxicity against human NB4-R1 cells assessed as reduction in cell viability ... 24960549
A549 IC50 = 8500.0 nM 5.07 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30138803
NHDF IC50 = 9700.0 nM 5.01 Cytotoxicity against NHDF after 72 hrs by MTT assay 30138803
DLD-1 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human DLD-1 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 10000.0 nM 5.0 Antiproliferative activity against human PK-1 cells assessed as cell growth inhi... 32172081
PC-3 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human PC-3 cells assessed as cell growth inhi... 32172081
G-361 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human G-361 cells assessed as cell growth inh... 32172081
8505C IC50 = 10000.0 nM 5.0 Antiproliferative activity against human 8505C cells assessed as cell growth inh... 32172081
HuCCT-1 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HuCCT-1 cells assessed as cell growth i... 32172081
A-431 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human A-431 cells assessed as cell growth inh... 32172081
MCF7 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 32172081
Unchecked IC50 = 10000.0 nM 5.0 Antiproliferative activity against human OVK18 cells assessed as cell growth inh... 32172081
Huh-7 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human Huh-7 cells assessed as cell growth inh... 32172081

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 7
32172081 10.1016/j.ejmech.2020.112177 Unchecked 3
30138803 10.1016/j.ejmech.2018.08.039 SW-620 2
24960549 10.1021/jm401352a NON-PROTEIN TARGET 2
30138803 10.1016/j.ejmech.2018.08.039 A549 2
30138803 10.1016/j.ejmech.2018.08.039 MCF7 2
30138803 10.1016/j.ejmech.2018.08.039 Unchecked 2
30138803 10.1016/j.ejmech.2018.08.039 HT-1080 2
18952325 10.1016/j.ejmech.2008.09.026 Mycobacterium tuberculosis 2
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
- 10.1007/s00044-012-0116-9 NON-PROTEIN TARGET 1
- 10.1007/s00044-010-9521-0 NON-PROTEIN TARGET 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
18952325 10.1016/j.ejmech.2008.09.026 Klebsiella pneumoniae 1
18952325 10.1016/j.ejmech.2008.09.026 Staphylococcus aureus 1
18952325 10.1016/j.ejmech.2008.09.026 Escherichia coli 1
18952325 10.1016/j.ejmech.2008.09.026 Candida parapsilosis 1
32172081 10.1016/j.ejmech.2020.112177 PC-3 1
18952325 10.1016/j.ejmech.2008.09.026 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine