lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: OLMCRMDNVNNUDW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.29, ALogP 2.63, HBA 5, HBD 0, PSA 65.1, QED 0.4
Compound (SMILES): CCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: JAQVAZNTWKPAOQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 306.32, ALogP 3.02, HBA 5, HBD 0, PSA 65.1, QED 0.42
Compound (SMILES): C=CCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: ZHFZFWQLQPTIEC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 304.31, ALogP 2.79, HBA 5, HBD 0, PSA 65.1, QED 0.32
Compound (SMILES): CCCCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O
InChIKey: NFAIWDNFDFFELA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 320.35, ALogP 3.41, HBA 5, HBD 0, PSA 65.1, QED 0.43
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1C1CCCCC1
InChIKey: BMOMWOOGZDLKOU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 346.39, ALogP 4.11, HBA 5, HBD 0, PSA 65.1, QED 0.38
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1Cc1ccccc1
InChIKey: JURXTEOHXWYXJH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.37, ALogP 3.66, HBA 5, HBD 0, PSA 65.1, QED 0.36
Compound (SMILES): Cn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: OUKQVTIAGSETEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 228.21, ALogP 0.99, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): CCn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: BXYUXUYCOVWAHD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 242.23, ALogP 1.47, HBA 5, HBD 0, PSA 65.1, QED 0.61
Compound (SMILES): CCCn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: JAGRBAMWVKDHKB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.26, ALogP 1.86, HBA 5, HBD 0, PSA 65.1, QED 0.66
Compound (SMILES): CCCCn1c(=O)nc2oc3ccccc3cc-2c1=O
InChIKey: CSIRECVJZHJYBL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.29, ALogP 2.25, HBA 5, HBD 0, PSA 65.1, QED 0.68
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: SHRVEEBUQYOBLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.49, ALogP 4.54, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
InChIKey: MODWRRKHFAUNLX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium vivax (strain Salvador I)
UniProt: A5K1A2
Assay: Inhibition of Plasmodium vivax wild type N-myristoyltransferase Y211A mutant using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.46, ALogP 4.24, HBA 6, HBD 1, PSA 69.93, QED 0.63
Compound (SMILES): Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CCNCC3)c12
InChIKey: QVBWWXFSCCHYFK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.45, ALogP 4.51, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)oc2cccc(OC3CCNCC3)c12
InChIKey: JEBFVIXVDRXPMH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum N-myristoyltransferase using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.43, ALogP 4.23, HBA 5, HBD 1, PSA 60.7, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2cccc(OC3CCNCC3)c2c1C
InChIKey: DTMWMWYBRMSWPG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT1 after 10 to 20 mins by CPM fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 3.05, HBA 5, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(F)cc3)c2c1
InChIKey: ZLXLPVZTULGGGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 5.46, HBA 3, HBD 1, PSA 59.3, QED 0.5
Compound (SMILES): COc1ccc(C(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
InChIKey: IMFFSMJJQJCIJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.85, ALogP 5.33, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cccc(Cl)c3)c2c1
InChIKey: WKRMQQQULWOWMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccccc3Cl)c2c1
InChIKey: HOODCJJTHOPMRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)c(Cl)c3)c2c1
InChIKey: XHMZQYUEPBGLHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.72, ALogP 6.63, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3c[nH]cn3)c2c1
InChIKey: MIKQGYUJUCKCKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 367.79, ALogP 4.05, HBA 4, HBD 2, PSA 87.98, QED 0.57
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cscn3)c2c1
InChIKey: FCRMGXYMDBDKTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.84, ALogP 4.78, HBA 5, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-QMMMGPOBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-MRVPVSSYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cocn3)c2c1
InChIKey: OXMGMNBSFVVJAF-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.78, ALogP 4.31, HBA 5, HBD 1, PSA 85.33, QED 0.58
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1
InChIKey: UMFUSWPRRINICR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 4.17, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccccc3)c2c1
InChIKey: ZZAOICGAGLQNDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.84, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.51
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(C#N)cc3)c2c1
InChIKey: ZBQYQNHUTYOGPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.85, ALogP 5.56, HBA 3, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(Cc3ccc(Cl)cc3)c2c1
InChIKey: MWEIEPCBPICDBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.29, ALogP 6.34, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): COc1ccc(Cn2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)cc1
InChIKey: TVHYZDUOVWLGCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): COc1ccccc1Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: QZNDMIVOEURJHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): CCCCCCS(=O)(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: QUTWXVXLTJHYTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.95, ALogP 5.39, HBA 4, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: PVZJNIUPFPAOTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.91, ALogP 5.77, HBA 3, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: OBIQZTVPDHHSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.77, ALogP 3.82, HBA 3, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: GZIZYOXOCOOJDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.85, ALogP 4.99, HBA 3, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): CCCCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: XVQHXJRODSXPGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 428.96, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)Nc3ccc(Cl)cc3)c2c1
InChIKey: GRCMUICZCIQWOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.29, ALogP 6.37, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): CCCCCCN(C)C(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: XNVSKXKATRVKNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.93, ALogP 6.12, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)NC3CCCCC3)c2c1
InChIKey: YURLHNIGBVQOEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.89, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): CCCCCCOC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: VOSLAIRROFTPFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.89, ALogP 6.2, HBA 4, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CC(=O)n1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: OJEYIHJXNKAUTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.3, HBA 3, HBD 1, PSA 59.3, QED 0.77
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccccc3)c2c1
InChIKey: FPEJBUSTZDJARH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.83, ALogP 5.32, HBA 3, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: WFJQPGXKJLYABF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 412.27, ALogP 5.98, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: HSJIVJPREZQHFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.51, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)C(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: WGOODRXOEIQMQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 4.25, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): CC(C(=O)NCCO)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: VHSPYAVLNLXEMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.79, ALogP 3.19, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC(C(=O)Nc1ccccc1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: NNZLGZKXWZCOEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.83, ALogP 5.72, HBA 1, HBD 2, PSA 44.89, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: QQFGVNJQUPSBQA-XTQSDGFTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 646.83, ALogP 7.85, HBA 8, HBD 2, PSA 124.85, QED 0.05
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: MPXQSLWIVILKJD-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 473.62, ALogP 5.54, HBA 5, HBD 2, PSA 72.48, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: KKKODFFFJFQMSI-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.62, ALogP 5.63, HBA 5, HBD 3, PSA 83.48, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: PCUAPIPQRZANHJ-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 534.61, ALogP 4.73, HBA 8, HBD 2, PSA 124.85, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: BUTINQKWVMUCFM-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.67, ALogP 5.51, HBA 8, HBD 2, PSA 124.85, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: KQWCLBFRMLZCNA-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.59, ALogP 4.34, HBA 8, HBD 2, PSA 124.85, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: DDOBXWSLLJYUGD-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 534.61, ALogP 4.73, HBA 8, HBD 2, PSA 124.85, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: YDLBPXOVGJPXQK-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.64, ALogP 5.12, HBA 8, HBD 2, PSA 124.85, QED 0.12
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: WZZQWJMOQVNXLK-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 576.69, ALogP 5.9, HBA 8, HBD 2, PSA 124.85, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: FQMCKDBNTRRIDI-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.61, ALogP 4.73, HBA 8, HBD 2, PSA 124.85, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: OACQCWYXXSUPFA-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 548.64, ALogP 5.12, HBA 8, HBD 2, PSA 124.85, QED 0.12
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: BKGOZCMFKBHNDN-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 562.67, ALogP 5.51, HBA 8, HBD 2, PSA 124.85, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: UDOAAZCRVRXHQR-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 590.72, ALogP 6.29, HBA 8, HBD 2, PSA 124.85, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: HNDBWRWMAUROSM-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 562.67, ALogP 5.51, HBA 8, HBD 2, PSA 124.85, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: UHAQXHVUNBQUOS-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 576.69, ALogP 5.9, HBA 8, HBD 2, PSA 124.85, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: KSXDOJVIZJSREQ-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 590.72, ALogP 6.29, HBA 8, HBD 2, PSA 124.85, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: ARORREBHGWSMBK-XUTLUUPISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 618.78, ALogP 7.07, HBA 8, HBD 2, PSA 124.85, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: PTUILSVHZQBPQW-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 590.72, ALogP 6.29, HBA 8, HBD 2, PSA 124.85, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: VJAKMKZFERBZGI-CZIZESTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.75, ALogP 6.68, HBA 8, HBD 2, PSA 124.85, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCCO[N+](=O)[O-]
InChIKey: BJJCLZUIJHPKEU-XUTLUUPISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 618.77, ALogP 7.07, HBA 8, HBD 2, PSA 124.85, QED 0.06
Compound (SMILES): NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VDSDQAGBQNPBFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse AChE by colorimetric Ellman assay
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 297.45, ALogP 4.04, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCO[N+](=O)[O-]
InChIKey: WXYQLRQBMASZKE-HWKANZROSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.24, ALogP 1.38, HBA 6, HBD 1, PSA 108.13, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCO[N+](=O)[O-]
InChIKey: WZAOGUQJVYJNJU-GQCTYLIASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.26, ALogP 1.77, HBA 6, HBD 1, PSA 108.13, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCCO[N+](=O)[O-]
InChIKey: QUMLMSGIJMAYKM-FNORWQNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.29, ALogP 2.16, HBA 6, HBD 1, PSA 108.13, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCCCCCCO[N+](=O)[O-]
InChIKey: ZEDVBWFTUWXMCH-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 2.94, HBA 6, HBD 1, PSA 108.13, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCO[N+](=O)[O-]
InChIKey: PSMMLTDOFSEEAG-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 506.56, ALogP 3.95, HBA 8, HBD 2, PSA 124.85, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCCCO[N+](=O)[O-]
InChIKey: UNHZVFVBIVAPKU-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 520.59, ALogP 4.34, HBA 8, HBD 2, PSA 124.85, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cccs1
InChIKey: ZUPWGVRDMIWQIZ-VGOFMYFVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@H](O)C(C)(C)C)n(-c2ccccc2F)n1
InChIKey: PUJVTKSRQZHCAT-UGKGYDQZSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.54, ALogP 4.05, HBA 6, HBD 3, PSA 113.68, QED 0.42
Compound (SMILES): CC(C)(C)[C@@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
InChIKey: CJBHOJKSJDWOEZ-RXVVDRJESA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.4, ALogP 5.05, HBA 6, HBD 3, PSA 113.68, QED 0.35
Compound (SMILES): COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: RQQTYVIPHKLYFS-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.41, ALogP 3.27, HBA 5, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIKey: MLFFCILPEDOIHN-KRWDZBQOSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.43, ALogP 3.66, HBA 5, HBD 2, PSA 93.45, QED 0.59
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1
InChIKey: HEVPKOFLFHIHOI-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.47, ALogP 4.05, HBA 5, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): CCCOC(c1ccc(Cl)c(Cl)c1)C1CNC1.Cl
InChIKey: CLYPRUFOUBOJEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of dopamine reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 274.19, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCOC(c1ccc2ccccc2c1)C1CNC1.Cl
InChIKey: JWNKMCJAUXMBAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of dopamine reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 255.36, ALogP 3.53, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.c1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: XZKCSWMXTDEREX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of dopamine reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 289.38, ALogP 4.18, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cl.Clc1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1Cl
InChIKey: XKYAZKCRLILWNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of dopamine reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 358.27, ALogP 5.49, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cl.Fc1cc(C(Oc2ccccc2)C2CNC2)ccc1Cl
InChIKey: YFIDHTXSPXGKFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of dopamine reuptake after 30 mins by fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 291.75, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cc(N)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: KIURSEWENRYPDI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of cloned human recombinant PDE7B assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.43, ALogP 3.19, HBA 6, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: MDUATHRSWMAXFF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.56, ALogP 3.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): COc1cc(N2CCCNCC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: WZHFBTOHDLSCOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of cloned human recombinant PDE4D assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.56, ALogP 3.41, HBA 7, HBD 2, PSA 88.07, QED 0.65
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: LRAKKOBBQWUEQH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CCNC(=O)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DGVVOJAYZVNQDK-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 255.27, ALogP 0.66, HBA 6, HBD 2, PSA 85.62, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: UYZYLDHDYYFCFP-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.34, ALogP 1.58, HBA 6, HBD 2, PSA 85.62, QED 0.83
Compound (SMILES): FCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DTIFFHAURKBXJT-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 186.19, ALogP 0.88, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cc(OC[C@@H]2CCCN2)on1
InChIKey: TYKDRDFDSIJSPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)no1
InChIKey: KOFXDHYGAAKMIA-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): COCc1cc(OC[C@@H]2CCN2)no1
InChIKey: DCPBGIZDLFBSSR-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 198.22, ALogP 0.56, HBA 5, HBD 1, PSA 56.52, QED 0.75
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)no1
InChIKey: VVAKKXKBWCMSRO-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: RWITUAISEGLCND-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: VBDOHWUPELDKTQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): CC(C)CC[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: VMVWLAPASRQXFL-QFWMQHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.99, ALogP 7.76, HBA 2, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN=C(c1ccc(C)cc1)c1ccccc1-2
InChIKey: WVKNAMPPTVCDER-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABA-A alpha5beta3gamma2L receptor in HEK293 cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.4, ALogP 3.71, HBA 5, HBD 0, PSA 56.48, QED 0.68
Compound (SMILES): CCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1cc(F)ccc1-2
InChIKey: GJGYQBVUXZXJSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABA-A alpha5beta3gamma2L receptor in HEK293 cells
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 367.36, ALogP 3.68, HBA 5, HBD 0, PSA 56.48, QED 0.66
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: LRAKKOBBQWUEQH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CCNC(=O)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DGVVOJAYZVNQDK-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 255.27, ALogP 0.66, HBA 6, HBD 2, PSA 85.62, QED 0.78