lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OCc2ccc(OCCc3ccc(Cl)cc3)cc21
InChIKey: QSMNFRCMRXZEHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 288.73, ALogP 3.63, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1OCc2ccc(OCCc3ccc(F)cc3)cc21
InChIKey: MMTSOZWLJGZKKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 272.27, ALogP 3.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1ccc(CCOc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: UGHDPWVZSDECGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 268.31, ALogP 3.29, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1OCc2ccc(OCCCc3ccccc3)cc21
InChIKey: CTNLLIXBFZIPOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant monoamine oxidase-A using kynuramine as substrate by Cheng and Prusoff equation analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 268.31, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccccc3)cc21
InChIKey: QQQQOPPXGVYRQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 270.28, ALogP 2.81, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIKey: QNBVPRCNWPHIKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.73, ALogP 3.47, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccc(Br)cc3)cc21
InChIKey: QAKFKHAESSXGMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.18, ALogP 3.58, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccc(F)cc3)cc21
InChIKey: XDRQPYCLDMROHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 288.27, ALogP 2.95, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=C1OCc2ccc(OCC3CCCCC3)cc21
InChIKey: MPTPNCCNHBIBOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.31, ALogP 3.32, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGWIAZMCWHFUNU-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.54, ALogP -0.5, HBA 11, HBD 7, PSA 195.19, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=C(NCc1cccc(F)c1)n1sc2ccccc2c1=O
InChIKey: ROSCSNSYQBRGQG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.33, ALogP 2.96, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1)n1sc2ccccc2c1=O
InChIKey: RJKIGMNRBIHJAP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 302.33, ALogP 2.96, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: OXBHNTRYFLKEBQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 298.37, ALogP 2.86, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): C=CCn1sc2ccccc2c1=O
InChIKey: BUQJUCVPPUJQBJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 191.25, ALogP 2.25, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: BBUMBHPLXMNIMZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.34, ALogP 3.12, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccc(F)cc1
InChIKey: WLJUPJQIQJOHST-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 259.3, ALogP 3.25, HBA 3, HBD 0, PSA 22, QED 0.69
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)n1sc2ccccc2c1=O
InChIKey: UIBSLLYDPMQGGE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 4167 nM (pChEMBL 5.380000114440918)
Descriptors: MW 300.34, ALogP 3.15, HBA 5, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)n2sc3ccccc3c2=O)c1
InChIKey: GUSBHKGVWSSHAE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 300.34, ALogP 3.15, HBA 5, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: JTQWHRWLUNPPCP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 300.34, ALogP 3.15, HBA 5, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Br)n1sc2ccccc2c1=O
InChIKey: AMZPKQVABXOTRQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 8093 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.21, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Br)c1)n1sc2ccccc2c1=O
InChIKey: YRCMPJJOSBHNSM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 9628 nM (pChEMBL 5.019999980926514)
Descriptors: MW 349.21, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Br)cc1)n1sc2ccccc2c1=O
InChIKey: CIUKOQMRXBMWBM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 349.21, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)n1sc2ccccc2c1=O
InChIKey: QTQQSSKUDBGOFE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 288.3, ALogP 3.28, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: FRCSGPIZMKPBKK-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.01, ALogP 2.12, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): NCCNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: RBWHUCBCXNBGJS-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.97, ALogP 1.94, HBA 7, HBD 4, PSA 117.28, QED 0.46
Compound (SMILES): O=C(NC1CC1)c1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: JUUHNDDXTYAFHK-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 456.97, ALogP 3.44, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: MVACDKPCOURBQW-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487, ALogP 3.45, HBA 6, HBD 2, PSA 80.26, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: SXFCZOCWXLILSQ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.96, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): [3H]c1cc(-c2nnc(C34CCC(c5noc(C(C)(F)F)n5)(CC3)CC4)n2C)c(C(F)(F)F)cc1[3H]
InChIKey: AHAIJYTWSYJSSZ-PZFLKRBQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Binding affinity to human microsomal 11beta-HSD1 by radiometric competition assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.44, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2
InChIKey: AHAIJYTWSYJSSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.44, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): COC[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: FBPQWCPXJYSLDT-QMMMGPOBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 360.34, ALogP 0.87, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC(F)(F)C[C@H]3COC)ccc21
InChIKey: YGAZOKVINIORNI-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 416.45, ALogP 2.06, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3[C@H](COC)CC[C@H]3COC)ccc21
InChIKey: VLFCBGNDZUZPHA-GJZGRUSLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.52, ALogP 1.83, HBA 6, HBD 0, PSA 93.22, QED 0.56
Compound (SMILES): COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: CQZGDWVTSVZNOU-GJZGRUSLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 442.51, ALogP 1.78, HBA 6, HBD 0, PSA 93.22, QED 0.41
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: QRKGBMWHGWWMNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch-clamp technique
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 490.6, ALogP 4.86, HBA 6, HBD 1, PSA 81, QED 0.48
Compound (SMILES): Cc1nccn1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1
InChIKey: ASKGPBOJTJMOPH-HKSHTPPISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human truncated CYP17A1 expressed in Escherichia coli
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 496.66, ALogP 7.01, HBA 6, HBD 0, PSA 61.94, QED 0.36
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: PRBTWKCJXZGRAL-BLQWBTBKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human truncated CYP17A1 expressed in Escherichia coli
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): C[C@]12CC[C@H](O)CC1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: WTJUBXLYTGHLNL-YDYLUHKZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human truncated CYP17A1 expressed in Escherichia coli
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 349.52, ALogP 5.25, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: MZQSLWFPOISDHC-AKMHDHGBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 2798.17
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1C[C@]2(CCCO2)CC[C@@H]1N1CCCC1
InChIKey: PGJPPWQHDNODBR-ONTIZHBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Diprenorphine from human recombinant kappa opioid receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LRCLUELMHULASC-CLJLJLNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 494.42, ALogP 6, HBA 2, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): O=C1[C@@H]2C3C=CC(O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OZACSBBVZJZQEF-STONLHKKSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.42, ALogP 0.91, HBA 5, HBD 0, PSA 83.99, QED 0.58
Compound (SMILES): CC12C=CC(O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12
InChIKey: ZSVODDRNSORJKM-MDGRMEDHSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 506.37, ALogP 3.14, HBA 6, HBD 1, PSA 105.14, QED 0.29
Compound (SMILES): Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
InChIKey: NYFLTGXJAHDIGK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.9, ALogP 3.28, HBA 7, HBD 3, PSA 107.64, QED 0.42
Compound (SMILES): CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
InChIKey: DLZFRDYBPCZDDU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.96, ALogP 3.69, HBA 8, HBD 3, PSA 107.64, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Sc2nc(Cl)cc(Nc3c[nH]nc3-c3nc4cc(CN5CCOCC5)ccc4[nH]3)n2)cc1)C1CC1
InChIKey: GVWOZWUDWKTPQX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 412.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 602.12, ALogP 5.47, HBA 9, HBD 4, PSA 136.74, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Sc2nc(Cl)cc(Nc3c[nH]nc3-c3nc4cc(CN5CCCCC5)ccc4[nH]3)n2)cc1)C1CC1
InChIKey: FVYYEKOHBWXBII-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 600.15, ALogP 6.63, HBA 8, HBD 4, PSA 127.51, QED 0.11
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(C)n3)nc2c1
InChIKey: OJBKYYOYGSVDKS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 138.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 339.79, ALogP 3.76, HBA 5, HBD 3, PSA 95.17, QED 0.49
Compound (SMILES): CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(C)ccc3[nH]2)n1
InChIKey: MFHCYEYXDLMXRP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 231.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.86, ALogP 4.17, HBA 6, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)nc2c1
InChIKey: ZNDYJPWTJIVRSD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 517.02, ALogP 5.95, HBA 7, HBD 4, PSA 124.27, QED 0.16
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(C)n3)nc2c1
InChIKey: XXMKURLWLNMIKN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.91, ALogP 4.29, HBA 6, HBD 3, PSA 98.41, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(SC)n3)nc2c1
InChIKey: UHYYTYYLATYSHI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 442.98, ALogP 4.7, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)nc2c1
InChIKey: CXKZYGHFQYYGMN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 424.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 588.14, ALogP 6.48, HBA 8, HBD 4, PSA 127.51, QED 0.1
Compound (SMILES): CS(=O)(=O)c1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)n1
InChIKey: GMHVMADKSUUISJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.96, ALogP 2.38, HBA 9, HBD 3, PSA 141.78, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)nc2c1
InChIKey: WAZPAWHYQGKSDG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.86, ALogP 2.85, HBA 7, HBD 3, PSA 129.31, QED 0.35
Compound (SMILES): CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)nc2c1
InChIKey: UXCOLBRRXSIGNA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin) by HTRF assay
Measurement: IC50 = 392.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.98, ALogP 3.39, HBA 8, HBD 3, PSA 132.55, QED 0.26
Compound (SMILES): Cl.Nc1cc2ccccc2[nH]1
InChIKey: JIKSXSUBAADKKK-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 132.17, ALogP 1.75, HBA 1, HBD 2, PSA 41.81, QED 0.56
Compound (SMILES): Nc1ncc[nH]1.O=S(=O)(O)O
InChIKey: LEUJVEZIEALICS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 83.09, ALogP -0.01, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(N)nc2c1
InChIKey: MZZZAWDOYQWKMR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 1.45, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): Cc1cccc2[nH]c(N)nc12
InChIKey: JYYASXKOESRUKU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 1.45, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): Nc1nc(Cc2ccccc2)c[nH]1
InChIKey: GYYKMKAYCNMBGU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 173.22, ALogP 1.58, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): Nc1nc(CCc2ccccc2)c[nH]1
InChIKey: JWSUUOBMJYGKOD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 187.25, ALogP 1.78, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(-c3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: QKAPQTIDKJDIFE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.41, ALogP 2.86, HBA 5, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(Cc3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: XYQWAISRHSHNND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using 5-hydroxytryptamine as substrate after 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 2.78, HBA 5, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(CCc3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: XJJOUTSZDUKCFW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.47, ALogP 2.98, HBA 5, HBD 3, PSA 96.69, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: WESKVDNGTUXACE-XVNBXDOJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 386.36, ALogP 2.17, HBA 6, HBD 5, PSA 145.19, QED 0.36
Compound (SMILES): O=C(O)COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1NC(=O)C1CC1
InChIKey: PPIUQSWVRDHBDS-KRXBUXKQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.4, ALogP 2.56, HBA 6, HBD 5, PSA 145.19, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: PTZKMIYFADQENN-XBXARRHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 414.41, ALogP 2.81, HBA 6, HBD 5, PSA 145.19, QED 0.33
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: RNRBDZLIEZJZLN-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Non-competitive inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 442.47, ALogP 3.59, HBA 6, HBD 5, PSA 145.19, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: FYYRTNDEDHNLLP-BPJJOFIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 279.29, ALogP 1.34, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QPJDGIIOGMCKTH-KGXGESDWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.34, ALogP 1.92, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XITPERBRJNUFSB-BVBGJJFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 366.37, ALogP 2.4, HBA 4, HBD 5, PSA 122.65, QED 0.34
Compound (SMILES): O=C(O)CCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WPBOFJOMOJATDP-DUXPYHPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 251.24, ALogP 0.7, HBA 4, HBD 4, PSA 106.86, QED 0.45
Compound (SMILES): O=C(O)CCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: RYLVNNKAVDBBNU-GQCTYLIASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 265.26, ALogP 1.09, HBA 4, HBD 4, PSA 106.86, QED 0.35
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: CWBAAAJXTKJIRX-WMADIVHISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 0.99, HBA 5, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: XCPHDYIAWKXLIH-XOVSCCBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 394.42, ALogP 1.99, HBA 6, HBD 5, PSA 145.19, QED 0.26
Compound (SMILES): CC(C)C(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: CNERUHHACBKSHY-CFNZNRNTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 1.23, HBA 5, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): CCC(CC)C(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: TUVGIODJHKYPCB-HQPKTYMTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 392.45, ALogP 2.01, HBA 5, HBD 5, PSA 135.96, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: NSOKAUNKRJRCPO-SOGBHIHOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.42, ALogP 1.89, HBA 5, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): O=C(O)c1cc(=O)c2cccc([N+](=O)[O-])c2o1
InChIKey: JNMUUGPMODDSNA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 235.15, ALogP 1.4, HBA 5, HBD 1, PSA 110.65, QED 0.62
Compound (SMILES): Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: PPHWKKSLFLMNJG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.06, ALogP 1.84, HBA 4, HBD 2, PSA 93.53, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: OZSBJMMDIFFFMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 247.21, ALogP 1.45, HBA 4, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): CCC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: VJWBOVFPGASJKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 261.23, ALogP 1.84, HBA 4, HBD 2, PSA 96.61, QED 0.88
Compound (SMILES): COC(=O)CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: LAYJYCGUQOCKGQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 305.24, ALogP 0.99, HBA 6, HBD 2, PSA 122.91, QED 0.64
Compound (SMILES): O=C(O)c1cc(=O)c2cccc(NC(=O)C3CCCCC3)c2o1
InChIKey: BIOOWBMSUVVROD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.33, ALogP 3.01, HBA 4, HBD 2, PSA 96.61, QED 0.91
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: QEXKQEDQVPOXOC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.28, ALogP 2.74, HBA 4, HBD 2, PSA 96.61, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: CINUWZRGRGQLJV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.3, ALogP 2.67, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2c1
InChIKey: DQPJQHLZZHUOLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of lysophosphotidylinositol-induced beta-arrestin recruitment preincubated for 30 mins followed by lysophosphotidylinositol induction by beta-galactosidase reporter gene assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 359.34, ALogP 3.9, HBA 4, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2n1
InChIKey: CKKVVXBKJMOMEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.33, ALogP 3.29, HBA 5, HBD 2, PSA 109.5, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: WHAKPQXYCNZHOL-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.3, ALogP 3.05, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1cccc([N+](=O)[O-])c1
InChIKey: CJNNDPLFFZCEMI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 354.27, ALogP 2.65, HBA 6, HBD 2, PSA 139.75, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: XZLMREBTRNWSIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.3, ALogP 3.05, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(C(F)(F)F)cc1
InChIKey: KWQQLPCMVMIVLX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 377.27, ALogP 3.76, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: OVNIVCKVZJXFDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(Br)cc1
InChIKey: LWTBPAAWGPZGIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 388.17, ALogP 3.51, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3cccc(Cl)c3Cl)c2o1
InChIKey: KUDAYHWNNMDPMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: KBMRILYJLACQHU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: FKKZFNANBDRYQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: AUJZEJXAHZISEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.29, ALogP 2.89, HBA 5, HBD 2, PSA 105.84, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(OC)cc3)c2o1
InChIKey: RZJVSJYNTZDPDF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.35, ALogP 3.37, HBA 6, HBD 1, PSA 94.84, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: BOMURAGUSJCHFQ-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.72, ALogP 3.4, HBA 4, HBD 2, PSA 96.61, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: MHFUMXCPFDMBDB-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.75, ALogP 3.71, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc2c(=O)cc(C(=O)O)oc12)c1ccc([N+](=O)[O-])cc1
InChIKey: HTOZDRBGYCGCQR-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 388.72, ALogP 3.31, HBA 6, HBD 2, PSA 139.75, QED 0.52