lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: WQXIMVYXEFLLAN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1
InChIKey: LBFJKAVSXZGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1
InChIKey: AVVKIKWNABJSCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1
InChIKey: CXBVXOMVANONBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIKey: XAKMDYVUOKFDSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 314.36, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Cl)c1
InChIKey: XYVXWJDWSLYIMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 330.82, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccncc2)cc1
InChIKey: DWBDLRRSMVHYTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 319.39, ALogP 0.63, HBA 4, HBD 2, PSA 102.15, QED 0.81
Compound (SMILES): [3H]c1ccc([C@H](C)N/C(=N/C#N)Nc2cccc3ncccc23)cc1
InChIKey: PQYCRDPLPKGSME-MEVLSXKGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R expressed in human 1321N1 cell membrane incubated for 1 hrs by radioligand binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: PQGMZYDYQJPUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 298.35, ALogP 0.37, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1
InChIKey: KVGHLXAKCYPEFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 375.27, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
InChIKey: DWGJCBRJYFGGNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.43, ALogP 1.3, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2)cc1
InChIKey: DIZLDASYQVXHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.4, ALogP 1.24, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(F)c1
InChIKey: NPXJDOTWYYSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Cl)c1
InChIKey: PCTUCNXXOLZRTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: JQGRSOUGXXQUQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor expressed in HEK293 cells by by [35S]GTPgammaS binding assay in presence of quinpirole
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 624.83, ALogP 5.23, HBA 9, HBD 2, PSA 90.12, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: ACWOUFNDQFUXQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor expressed in HEK293 cells by by [35S]GTPgammaS binding assay in presence of quinpirole
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SYESLDXKRRTBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: RNDOSOMHDANIOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZLVKAFAJRCAQAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.48, ALogP 4.98, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MFEDLIMXIUUSEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.37, ALogP 2.59, HBA 8, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: TWQZDHMGTHQJOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 495.52, ALogP 4.69, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: DQISRGLAFBOHSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 553.63, ALogP 6.14, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: MNELWFLAKYOMKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: JEQYPTSYIYWQSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: BUPUMUMUABAVNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.37, ALogP 5.27, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: IHCCZGZWMAXCAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WHPZFJZIANMYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.37, ALogP 3.47, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AFUJBRCTPIZSNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGMFJNIWCNZAIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWVWAUCUOBLJRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: AFSNHUCXKASIMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.27, ALogP 3.76, HBA 8, HBD 1, PSA 103.14, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LTBIZNONWUAKEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.82, ALogP 2.94, HBA 9, HBD 1, PSA 112.37, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: GJKDVRRUKCQKHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.97, ALogP 5.04, HBA 9, HBD 1, PSA 112.37, QED 0.28
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KASKCLZTEOJTOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SZEMNKQDKREGQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.42, ALogP 5.85, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FPCTUKFYWXDOAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 553.63, ALogP 6.22, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: CLBNKLILBCVMBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NTKJQGBWJRLWPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 497.95, ALogP 4.81, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: IAGOXDYBSMBVIL-UZUOBHKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 451.66, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: HEQXWHBUIGRMGN-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.62, ALogP 3.6, HBA 5, HBD 5, PSA 76.55, QED 0.34
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: HYAJQVPDGGFBHY-NYERXWLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIKey: JIMZYWHOJZKVBJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.49, ALogP 1.74, HBA 9, HBD 1, PSA 118.66, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: FFDHLEGSHFJYQA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 518.41, ALogP 3.81, HBA 8, HBD 1, PSA 109.43, QED 0.26
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: UQQZLMXUYGQJIW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 503.43, ALogP 3.91, HBA 7, HBD 1, PSA 75.52, QED 0.45
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC2CCCCCC2)[C@H](Cc2ccc(O)cc2)C1
InChIKey: ORZNDHUCZUUQIO-FIRIVFDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.76, ALogP 6.24, HBA 4, HBD 2, PSA 38.74, QED 0.34
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: KXJLSOCOYQLHGA-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: JDQHSTJUSKJHSV-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LFQLOBUDZGJGBE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.49, ALogP 4.52, HBA 8, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: IWCQTTZIUAHSAM-HRAFCDAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCCCCC1
InChIKey: VKSKBVPCQVKGJZ-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.56, ALogP 3.69, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YTZNMQJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: POZXHKGYVSZVAB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 545.52, ALogP 4.62, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCC(C)CC1
InChIKey: MXWMCVCPOFWZJL-CSODTCANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.56, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.52
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: BOUSYECNGBAOLG-GOTACUBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.63, ALogP 4.33, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CC2CCC1C2
InChIKey: CMBPMYHWNWHXNI-YPKSLRHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.57, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-IFCBQDNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: PNTNSMSMAYYHKD-RSXGOPAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.67, ALogP 4.53, HBA 4, HBD 2, PSA 38.74, QED 0.59
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-JZDWVIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: RHACIVBNVYPEIU-JZZHCZAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.68, ALogP 4.48, HBA 4, HBD 4, PSA 56.32, QED 0.37
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YMOXTTMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: XZGMQUSVBDCMJR-NYERXWLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CCCC1
InChIKey: SONVDUXBUZEESD-QZTJIDSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 297.53, ALogP 3.3, HBA 3, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CC3CCC2C3)[C@@H](Cc2ccccc2)C1
InChIKey: WNLAEJMYTMOPKR-PFPYMUTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.75, ALogP 5.86, HBA 3, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CCCC2)[C@@H](Cc2ccccc2)C1
InChIKey: RHYCSWWHAWJGGM-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.71, ALogP 5.61, HBA 3, HBD 1, PSA 18.51, QED 0.48
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AOYPEHQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: UWWDOKLXEBCOJG-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIKey: ULAUZVPJDXLUMS-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.65, ALogP 4.69, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)[C@@H](C(C)C)C1
InChIKey: BOSMAOZGZNCESZ-FYYLOGMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 3.6, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CC(C)CCN1CCN([C@@H](CNCc2ccccc2)C(C)C)C[C@H]1C(C)C
InChIKey: HBWOTJZPLCDEDR-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.63, ALogP 4.49, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CC2CCC1C2
InChIKey: XJIKOUBPTNQIHF-XDZYFCLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.71, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.55
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)[C@@H](C(C)C)C1
InChIKey: VPTJLDZKNJLOMA-ILBGXUMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.64, ALogP 4.14, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: QSUKVYYQRUISGS-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: FOTBBGPMLPJLQW-HRAFCDAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CCCC1
InChIKey: AVRAEXAPKKMLGI-UIOOFZCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.67, ALogP 5.02, HBA 3, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: NMCGYKVAVOLUJZ-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 439.64, ALogP 3.99, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CC(C)(C)CCN1CCN([C@@H](CNCc2ccccc2)Cc2ccc(O)cc2)C[C@@H]1Cc1ccc(O)cc1
InChIKey: UQPKVSYUMZDOJU-IHLOFXLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 515.74, ALogP 5.46, HBA 5, HBD 3, PSA 58.97, QED 0.32
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-RSHLLYCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: NCDDGJXXXGZHCT-JBSJSSKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.64, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.35
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1
InChIKey: RMCKEXDLSBTPAH-KAYWLYCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.67, ALogP 4.93, HBA 4, HBD 2, PSA 38.74, QED 0.49
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: WDWUDQLDYWBWLS-LQKDOSGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.65, ALogP 4.62, HBA 3, HBD 1, PSA 18.51, QED 0.61
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIKey: LIYBAVHECOQFTG-LSFUBOAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig kappa opioid receptor by liquid scintillation counting
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.7, ALogP 4.87, HBA 3, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIKey: VNTHURXDXWQCLG-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP 1.51, HBA 4, HBD 2, PSA 75.71, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: MAMZCDKFGXUXCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UCHRKGKTCKLHMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.47, ALogP 4.1, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB03
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL3 expressed in african green monkey COS7 cells
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJXBBXRIQNGHSQ-ALLIHFDWSA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 599.73, ALogP 2.93, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-LUZJUFSVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion of AMP to adenosine incubated for 30 mins by malachite green reagent based assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC(C)(C)n1c(=O)cc(Cl)[s+]1[O-]
InChIKey: XPUSAGLDGBTNOA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.68, ALogP 1.98, HBA 3, HBD 0, PSA 45.06, QED 0.61
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XEDVBJPLYKRSKG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-tagged CHK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-tagged CHK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: RPBGCJQDVJCGSK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 431.49, ALogP 3.17, HBA 6, HBD 2, PSA 115.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76