lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIKey: XRYMPEYWZQAWLC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.43, ALogP 3, HBA 6, HBD 0, PSA 68.09, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4O)o3)C2=O)cc1
InChIKey: OXZXVNFURBAVMY-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.41, ALogP 3.17, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)[nH]2)cc1
InChIKey: PQIJWTIPDDTKMH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.53, ALogP 5, HBA 6, HBD 1, PSA 88.18, QED 0.41
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: FEYSEBSALRMGIN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.39, ALogP 1.99, HBA 9, HBD 0, PSA 124.12, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(SC3CC(=O)N(c4ccc5ccccc5c4)C3=O)[nH]2)cc1
InChIKey: QXDVZCZVWGOWLN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 414.49, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): O=C1CC(Sc2nncn2-c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: BCFWUZCCNREWQA-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.29, ALogP 4, HBA 6, HBD 0, PSA 68.09, QED 0.6
Compound (SMILES): Cc1nnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)s1
InChIKey: XLEFKEWFWKTLJH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.28, ALogP 3.03, HBA 6, HBD 0, PSA 63.16, QED 0.76
Compound (SMILES): O=C1C=CC(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: OSSFTHGZMNLASE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 242.06, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: GRISDDUMMRDKDQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.38, ALogP 4.68, HBA 5, HBD 3, PSA 103.7, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: PERAWXIKWPTRLN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.69, ALogP 4.76, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)cc1
InChIKey: HVTBTVKHGMJDAU-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.26, ALogP 3.81, HBA 4, HBD 3, PSA 103.7, QED 0.56
Compound (SMILES): Cc1ccc(Sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3c2O)cc1
InChIKey: DRAKQXYVTUXDED-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.99, ALogP 6.46, HBA 4, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(SCc2ccco2)c(O)c2ccccc12)c1ccccc1
InChIKey: SMFNOSSDKRVULH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.5, ALogP 5.23, HBA 5, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1ccccc1
InChIKey: YWKQAYXCVAARCZ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.59, ALogP 6.11, HBA 6, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Sc3nnnn3-c3ccccc3)c(O)c3ccccc23)cc1
InChIKey: JKAAYRGQCFFKCH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.58, ALogP 4.78, HBA 8, HBD 2, PSA 110, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: CAMNZAZSAHUYIQ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.24, ALogP 4.25, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: SFAOCAPMYVDLBK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.52, ALogP 5.5, HBA 4, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c1
InChIKey: NWZHTFYMSVYRIE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.24, ALogP 4.02, HBA 5, HBD 2, PSA 109.54, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: XAXIIMXGVXUAGS-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.31, ALogP 5.26, HBA 3, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c(C)c1
InChIKey: RJNYJPWGTJVJKK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.33, ALogP 5.03, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1
InChIKey: YGIABALXNBVHBX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.45, ALogP 4.04, HBA 5, HBD 0, PSA 70.83, QED 0.48
Compound (SMILES): CCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NITVPENKHZAVKP-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human ALDH1A3 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 1.56, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: IOCDTSBNIYANHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Non-competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM acetaldehyde
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.49, ALogP 0.18, HBA 8, HBD 1, PSA 108.15, QED 0.76
Compound (SMILES): CC(C)CCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZLLABWWTTXZLK-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human ALDH1A3 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 1.71, HBA 7, HBD 0, PSA 65.06, QED 0.81
Compound (SMILES): Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: GMVUMBGIYUUGGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.57, ALogP 2.11, HBA 8, HBD 0, PSA 68.3, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O
InChIKey: AZWGMJHFQRKKDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of recombinant human ALDH3A1 using benzaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 0.2, HBA 8, HBD 1, PSA 104.91, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: OFGYIDHKXBPVSC-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of recombinant human ALDH1A2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.98, ALogP 2.46, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM acetaldehyde
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.58, ALogP 3.75, HBA 8, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1
InChIKey: FYXDSEPUYWENOR-AWEZNQCLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.36, ALogP 1.27, HBA 6, HBD 4, PSA 127.67, QED 0.48
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KNGJUWNLZZBXNG-ZDUSSCGKSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 315.33, ALogP 1.18, HBA 5, HBD 5, PSA 138.67, QED 0.53
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1
InChIKey: OZDOWCRRNFUMFA-HNNXBMFYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.38, ALogP 1.66, HBA 6, HBD 4, PSA 127.67, QED 0.47
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)OC)ccc1N
InChIKey: QZUDGESOEVDJPR-NSHDSACASA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 279.34, ALogP 1.51, HBA 5, HBD 3, PSA 107.44, QED 0.54
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: LUVNLXIAOJRTPZ-JTQLQIEISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 322.37, ALogP -0.42, HBA 6, HBD 6, PSA 169.34, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1N
InChIKey: UEHRKPFCJFINDT-VIFPVBQESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 308.34, ALogP -0.5, HBA 5, HBD 7, PSA 180.34, QED 0.15
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccccc2)c1)C(=O)O
InChIKey: DSAHOGXCYNYPGA-ROUUACIJSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.51, ALogP 1.09, HBA 6, HBD 6, PSA 173.56, QED 0.23
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)O
InChIKey: KUDYVACFLZITJM-ROUUACIJSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 443.5, ALogP 0.79, HBA 7, HBD 7, PSA 193.79, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1
InChIKey: MRRGURMAMRJVTJ-PMACEKPBSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.56, ALogP 1.27, HBA 8, HBD 6, PSA 182.79, QED 0.15
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: OOGZWXQNBBIFCX-SVBPBHIXSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 561.68, ALogP 3.15, HBA 8, HBD 5, PSA 171.79, QED 0.11
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCCN)C(=O)O)ccc1N
InChIKey: QLZROVORQJBNKS-GJZGRUSLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.49, ALogP 0.89, HBA 6, HBD 6, PSA 173.56, QED 0.24
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCCN)C(=O)OC)ccc1N
InChIKey: JVBSUICWFWXURK-HOTGVXAUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.52, ALogP 1.13, HBA 7, HBD 5, PSA 162.56, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: HNAJEVYZXAMTTB-GJZGRUSLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.54, ALogP -0.8, HBA 8, HBD 8, PSA 224.46, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)OCc1ccccc1
InChIKey: BQXMBJJJTZTRFJ-ZCYQVOJMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 504.59, ALogP 2.98, HBA 7, HBD 5, PSA 156.77, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)O
InChIKey: IYCPZNUNKAAPIQ-WMZOPIPTSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.46, ALogP 1.32, HBA 6, HBD 6, PSA 167.77, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1
InChIKey: MIESQMOIXPQTAY-GMAHTHKFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 492.53, ALogP 1.7, HBA 8, HBD 6, PSA 177, QED 0.19
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)[C@@H](C)O
InChIKey: GOUYQAPKPTXGQY-VOZBZGINSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.46, ALogP 0.14, HBA 8, HBD 6, PSA 177, QED 0.25
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: FSPHIOFNOMNIRC-WQRHYEAKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 2.95, HBA 5, HBD 1, PSA 59, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2)Oc2cc(O)ccc21
InChIKey: MRYRTTVACQMTDJ-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.4, ALogP 3.48, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: JFLDOESXEQQPLB-STZFKDTASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: PXAQGRIQPRFKND-WQRHYEAKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1/C(=C/c2ccncc2)Oc2cc(O)ccc21
InChIKey: MJUFOAKHQUTODI-QPEQYQDCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 2.4, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: OEDWPXPAOXLGQV-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.39, ALogP 3.34, HBA 5, HBD 1, PSA 59, QED 0.65
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIKey: YYJRSQYLLCSWEQ-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 339.39, ALogP 3.25, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O
InChIKey: FLVZBUFTVBOTPA-STZFKDTASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: FTUBSYAHZIJVKZ-JCMHNJIXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: VYGBDEJXWHUVKT-YVLHZVERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.38, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: QACJXCXADOJAAW-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: MQVJEGMQKVDJJK-ZSOIEALJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O
InChIKey: OBFHLDQDSGMVTH-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.42, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: LNLRZAXYLVIPKL-SXGWCWSVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.32, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1
InChIKey: ICYRWEQDPFNPRE-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.4, ALogP 4.15, HBA 5, HBD 0, PSA 65.07, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN(C)C)ccc3C2=O)cc1
InChIKey: NOFSIMUUGOTRKN-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.39, ALogP 3.25, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc1
InChIKey: FLQHOLJEJWYFMG-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: YWHGWLVJNDHIIG-JCMHNJIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCN(C)C)ccc3C2=O)cc1
InChIKey: SECCREJMPVMHTJ-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 15710 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN(C)C)ccc3C2=O)cc(OC)c1OC
InChIKey: BJHZXLAYBFSGPK-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 399.44, ALogP 3.27, HBA 7, HBD 0, PSA 66.46, QED 0.63
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: YDCOHZVNWJNAOQ-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.46, QED 0.6
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: QMBDDIDQNMQRSU-BKUYFWCQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCCN(C)C)ccc3C2=O)cc(OC)c1OC
InChIKey: CEUNFQKQLDXCCA-ODLFYWEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 3.66, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIKey: GKGOKWXKCCVRJO-JCMHNJIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 5442 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.5, ALogP 4.08, HBA 6, HBD 0, PSA 68.31, QED 0.59
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCC3)cc1)C2=O
InChIKey: UTVCDZCTKZXXDB-ULJHMMPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.54, ALogP 4.62, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O
InChIKey: UZWFCWJJWBZPHJ-BWAHOGKJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.56, ALogP 5.01, HBA 6, HBD 0, PSA 68.31, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: SSZUGUOHWXMKKZ-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.44, ALogP 4.21, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O
InChIKey: KDOSARFDQHLXCU-JCMHNJIXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP 4.99, HBA 5, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O
InChIKey: VMSHYDGJFXDHLJ-KQWNVCNZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 6096 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.52, ALogP 4.47, HBA 6, HBD 0, PSA 68.31, QED 0.42
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O
InChIKey: JFUXZGZNINVQMA-UNOMPAQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.4, ALogP 4.15, HBA 5, HBD 0, PSA 65.07, QED 0.74
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)c(Cl)c1)C2=O
InChIKey: ISNHMCKIKZOYAT-ODLFYWEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.84, ALogP 3.91, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)c(Cl)c2)Oc2cc(O)ccc21
InChIKey: VMESENLSNGMGDT-NDENLUEZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.14, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O
InChIKey: HQJYIGWZKZCCJR-HMAPJEAMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.9, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)c(Cl)c1)C2=O
InChIKey: SVUJCXFPKNGSMJ-NDENLUEZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 387.86, ALogP 4.3, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1Cl)C2=O
InChIKey: FLNCSPRFWULPAJ-GRSHGNNSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.84, ALogP 3.91, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2Cl)Oc2cc(O)ccc21
InChIKey: BMRIEQZUPRITCT-JAIQZWGSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.85, ALogP 4.14, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1Cl)C2=O
InChIKey: GQBIZUJHDXOGIF-XKZIYDEJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 413.9, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1Cl)C2=O
InChIKey: BCONBDQETGHVDJ-JAIQZWGSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 387.86, ALogP 4.3, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AGXGPEHLCQUKNN-IZEXYCQBSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 591.67, ALogP 4.05, HBA 7, HBD 6, PSA 172.56, QED 0.1
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHWIGVDBCGDSQD-URXFXBBRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.54, ALogP 2.39, HBA 6, HBD 7, PSA 183.56, QED 0.17
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1NC(=O)[C@@H](N)CCc1ccc(OCc2ccccc2)cc1
InChIKey: IUVPNCMZJKEEOP-VQIIKMDRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 695.82, ALogP 6.31, HBA 7, HBD 5, PSA 161.56, QED 0.06
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1NC(=O)[C@@H](N)CCc1ccc(O)cc1
InChIKey: LNNUPVVINPNLMQ-DHLKQENFSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.57, ALogP 2.78, HBA 6, HBD 7, PSA 183.56, QED 0.16
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)ccc1N
InChIKey: WZXNZGDLXXYLLF-UNMCSNQZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 3.22, HBA 6, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc1N
InChIKey: PXCHMYHKPNRWSU-ZFWWWQNUSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 1.56, HBA 5, HBD 5, PSA 147.54, QED 0.42
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1N
InChIKey: VKHXQOHDIBXTKK-ICSRJNTNSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1N
InChIKey: HNWIOZGMMTUVKP-LSYYVWMOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.65, ALogP 4.29, HBA 6, HBD 5, PSA 152.33, QED 0.13
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1N
InChIKey: LWRHRPQZYICICQ-RXVVDRJESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.53, ALogP 2.63, HBA 5, HBD 6, PSA 163.33, QED 0.26
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)ccc1N
InChIKey: OCOUSVQGBSKEJG-GJZGRUSLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.53, ALogP 0.26, HBA 7, HBD 7, PSA 198.44, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1)C(=O)O
InChIKey: XQKJTIQPTVHBOT-JSGCOSHPSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.48, ALogP -0.36, HBA 6, HBD 8, PSA 209.44, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: JECKMXQKZJERLG-HKUYNNGSSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.55, ALogP 0.02, HBA 8, HBD 8, PSA 218.67, QED 0.07