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Compound Detail

CHEMBL53569

ANGELICIN
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O=c1ccc2ccc3occc3c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53569
Name ANGELICIN
Phase Preclinical
Structure Type MOL
InChI Key XDROKJSWHURZGO-UHFFFAOYSA-N
14
Targets
50
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

186.2
MW (Da)
2.54
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.51
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 C11H6O3
MW 186.17
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness 1.24

Activity Summary

IC50 49 meas. best 8.6
Ki 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.6 8.6 2.5 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.34 6.34 460.0 1
LoVo
CHEMBL614721
 IC50 6.1 5.7558 800.0 12
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.06 6.06 880.0 1
HL-60
CHEMBL383
 IC50 6.05 5.8157 900.0 7
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.6767 900.0 6
Jurkat
CHEMBL397
 IC50 6.05 6.0333 900.0 6
K562
CHEMBL385
 IC50 6.0 5.96 1000.0 2
MCF7
CHEMBL387
 IC50 5.82 5.59 1500.0 4
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 IC50 5.6 5.6 2500.0 1
HT-1080
CHEMBL614580
 IC50 5.6 5.272 2500.0 5
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.56 5.56 2730.0 1
ADMET
CHEMBL612558
 IC50 5.38 5.38 4200.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.05 5.05 9000.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.59 4.59 25400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.5 nM 8.6 Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA 21864947
Amine oxidase [flavin-containing] A Ki = 460.0 nM 6.34 Competitive inhibition of human recombinant MAO-A expressed in baculovirus infec... 30686752
LoVo IC50 = 800.0 nM 6.1 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 6.5 jou... 15837311
Amine oxidase [flavin-containing] A IC50 = 880.0 nM 6.06 Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI inse... 30686752
Jurkat IC50 = 900.0 nM 6.05 Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 U... 18951030
Jurkat IC50 = 900.0 nM 6.05 Phototoxicity against human Jurkat cells exposed to irradiation with 2.5 J/cm'2 ... 19230658
LoVo IC50 = 900.0 nM 6.05 Photocytotoxicity against human LoVo cells treated 30 mins before 3.75 J/cm'2 UV... 18951030
HL-60 IC50 = 900.0 nM 6.05 Photocytotoxicity against human HL-60 cells treated 30 mins before 3.75 J/cm'2 U... 18951030
LoVo IC50 = 900.0 nM 6.05 Phototoxicity against human LoVo cells exposed to irradiation with 3.75 J/cm'2 U... 19230658
HL-60 IC50 = 900.0 nM 6.05 Cytotoxicity against HL-60 (human fibrosarcoma) cell line at 3.2 joule/cm**2 UVA... 15837311
Jurkat IC50 = 900.0 nM 6.05 Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hr... 20627596
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Phototoxicity against human sNCTC-2544 cells irradiated with 3.75 J/cm'2 after 7... 20627596
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human NCTC-2544 cells after 72 hrs ... 21397509
Jurkat IC50 = 900.0 nM 6.05 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by ... 21397509
HL-60 IC50 = 900.0 nM 6.05 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human HL60 cells after 72 hrs by MT... 21397509
LoVo IC50 = 900.0 nM 6.05 Cytotoxicity against LoVo (human intestinal adenocarcinoma) cell line at 3.2 jou... 15837311
K562 IC50 = 1000.0 nM 6.0 Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs ... 20627596
Jurkat IC50 = 1000.0 nM 6.0 Phototoxicity in 2.5 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by M... 21397509
Jurkat IC50 = 1000.0 nM 6.0 Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs... 20627596
LoVo IC50 = 1100.0 nM 5.96 Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MT... 21397509

Literature References

PubMed DOI Target Context # Activities
20627596 10.1016/j.bmc.2010.04.080 Jurkat 17
30686752 10.1016/j.bmcl.2019.01.016 Amine oxidase [flavin-containing] A 4
6854590 10.1021/jm00360a016 Unchecked 4
6540313 10.1021/jm00374a005 Nucleic Acid 4
15837311 10.1016/j.bmcl.2005.03.016 LoVo 4
19230658 10.1016/j.bmcl.2009.01.096 Jurkat 3
7205886 10.1021/jm00134a010 ADMET 3
19230658 10.1016/j.bmcl.2009.01.096 K562 3
6854590 10.1021/jm00360a016 No relevant target 3
12873520 10.1016/s0960-894x(03)00529-8 HT-1080 3
19230658 10.1016/j.bmcl.2009.01.096 LoVo 3
15837311 10.1016/j.bmcl.2005.03.016 HL-60 3
19230658 10.1016/j.bmcl.2009.01.096 ADMET 3
6854590 10.1021/jm00360a016 Mus musculus 2
18951030 10.1016/j.bmc.2008.10.002 Jurkat 2
18951030 10.1016/j.bmc.2008.10.002 HL-60 2
18951030 10.1016/j.bmc.2008.10.002 HT-1080 2
7205886 10.1021/jm00134a010 Mus musculus 2
30686752 10.1016/j.bmcl.2019.01.016 Amine oxidase [flavin-containing] B 2
7277384 10.1021/jm00139a008 Nucleic Acid 2

Data from ChEMBL 36 via Core Engine