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Chaetocin

AlkaPlorer ID: AK041831

Synonym: None

IUPAC Name: (1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1S,3R,11R,14S)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Structure

SMILES: CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5NC5=CC=CC=C56)N(C)C8=O)C5=CC=CC=C5N[C@@H]4N2C(=O)[C@]1(CO)SS3

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InChI: InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1

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InChIKey: PZPPOCZWRGNKIR-PNVYSBBASA-N

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Reference

PubChem CID: 11657687

CAS: 28097-03-2

SuperNatural Ⅲ: SN0299410-05

NPASS: NPC128582

Source

Species Genus Family Order Class Phylum Kingdom Domain
Nectria inventa Nectria Nectriaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 696.8580000000001

TPSA？: 145.76

MolLogP？: 1.3339999999999987

Number of H-Donors: 4

Number of H-Acceptors: 12

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Drosophila melanogaster Histone-lysine N-methyltransferase E(z) IC50 90000.0 nM 10.1016/j.ejmech.2012.08.010
Drosophila melanogaster Histone-lysine N-methyltransferase E(z) IC50 90000.0 nM 10.1038/nchembio721
Drosophila melanogaster Histone-lysine N-methyltransferase pr-set7 IC50 90000.0 nM 10.1016/j.ejmech.2012.08.010
Drosophila melanogaster Histone-lysine N-methyltransferase pr-set7 IC50 180000.0 nM 10.1038/nchembio721
Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9 IC50 600.0 nM 10.1016/j.ejmech.2012.08.010
Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9 IC50 600.0 nM 10.1021/jm401063r
Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9 IC50 600.0 nM 10.1038/nchembio721
Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9 IC50 800.0 nM 10.1039/C0MD00062K
Drosophila melanogaster Histone-lysine N-methyltransferase Su(var)3-9 Inhibition nan % 10.1038/nchembio721
Feline immunodeficiency virus Feline immunodeficiency virus EC50 1.7 nM 10.1016/j.bmc.2019.07.047
Homo sapiens A549 IC50 25.0 nM 10.1016/j.bmc.2010.02.034
Homo sapiens Hep 3B2 IC50 100.0 nM 10.1021/acs.jmedchem.8b01596
Homo sapiens Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha IC50 12500.0 nM 10.1016/j.bmc.2019.01.042
Homo sapiens Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha IC50 12500.0 nM 10.1021/acs.jmedchem.8b01596
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2400.0 nM 10.1016/j.bmcl.2012.11.087
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2400.0 nM 10.1016/j.ejmech.2012.08.010
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2500.0 nM 10.1016/j.ejmech.2019.01.069
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2500.0 nM 10.1016/j.ejmech.2019.06.072
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2500.0 nM 10.1021/jm501234a
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2500.0 nM 10.1039/C0MD00062K
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2500.0 nM 10.1039/C1MD00199J
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2570.4 nM 10.1021/jm401063r
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 2600.0 nM 10.1021/jm401063r
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 7200.0 nM 10.1016/j.bmcl.2012.11.087
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Inhibition 8.0 % 10.1021/jm401063r
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Inhibition nan % 10.1021/jm401063r
Homo sapiens Histone-lysine N-methyltransferase SUV39H1 IC50 800.0 nM 10.1016/j.ejmech.2012.08.010
Homo sapiens Histone-lysine N-methyltransferase SUV39H1 IC50 800.0 nM 10.1021/jm401063r
Homo sapiens Histone-lysine N-methyltransferase SUV39H1 IC50 800.0 nM 10.1039/C1MD00199J
Homo sapiens HL-60 Activity nan None 10.1016/j.bmcl.2010.07.032
Homo sapiens Hypoxia-inducible factor 1 alpha IC50 40.0 nM 10.1016/j.ejmech.2012.01.033
Homo sapiens Hypoxia-inducible factor 1 alpha IC50 100.0 nM 10.1016/j.ejmech.2012.01.033
Homo sapiens Hypoxia-inducible factor 1 alpha IC50 12500.0 nM 10.1016/j.ejmech.2012.01.033
Homo sapiens Jurkat IC50 600.0 nM 10.1016/j.bmc.2010.02.034
Homo sapiens SL-2 Activity nan None 10.1038/nchembio721
Homo sapiens Thioredoxin reductase 1 IC50 4600.0 nM 10.1016/j.bmc.2010.02.034
Mus musculus Histone-lysine N-methyltransferase EHMT2 IC50 2500.0 nM 10.1016/j.ejmech.2012.08.010
Mus musculus Histone-lysine N-methyltransferase EHMT2 IC50 2500.0 nM 10.1021/jm401063r
Mus musculus Histone-lysine N-methyltransferase EHMT2 IC50 2500.0 nM 10.1038/nchembio721
Neurospora crassa Histone-lysine N-methyltransferase, H3 lysine-9 specific dim-5 (EC 2.1.1.43) (Histone H3-K9 methyltransferase dim-5) (H3-K9-HMTase dim-5) (HKMT) IC50 3000.0 nM 10.1038/nchembio721
Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 2.0 nM 10.1016/j.bmc.2010.02.034
Trypanosoma brucei rhodesiense Rhodesain IC50 50000.0 nM 10.1016/j.bmc.2010.02.034
None ADMET Ratio CC50/EC50 2.1 None 10.1016/j.bmc.2019.07.047
None NON-PROTEIN TARGET Survival -4.22 % 10.1039/C6MD00170J
None NON-PROTEIN TARGET Survival -3.25 % 10.1039/C6MD00170J
None NON-PROTEIN TARGET Survival -2.63 % 10.1039/C6MD00170J
None NON-PROTEIN TARGET Survival 67.8 % 10.1039/C6MD00170J
None No relevant target Activity nan None 10.1021/jm401063r
None Unchecked Activity 11.0 % 10.1016/j.bmc.2019.07.047
None Unchecked CC50 3.5 nM 10.1016/j.bmc.2019.07.047
None Unchecked IC50 600.0 nM 10.1016/j.bmc.2010.02.034
None Unchecked IC50 600.0 nM 10.1038/nchembio.111
None Unchecked IC50 800.0 nM 10.1038/nchembio721
None Unchecked IC50 3000.0 nM 10.1016/j.ejmech.2012.08.010
None Unchecked IC50 3000.0 nM 10.1021/jm401063r
None Unchecked IC50 3000.0 nM 10.1039/C1MD00199J
None Unchecked IC50 50000.0 nM 10.1016/j.bmc.2010.02.034
None Unchecked IC50 90000.0 nM 10.1016/j.ejmech.2012.08.010
None Unchecked IC50 180000.0 nM 10.1038/nchembio721
None Unchecked Inhibition nan % 10.1039/C6MD00170J

Metabolism Information