lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ccccc2CN(C)C)c(N)c1
InChIKey: HWLVSITUDAPLNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 255.37, ALogP 3.38, HBA 3, HBD 2, PSA 41.29, QED 0.82
Compound (SMILES): Cc1ccc(N(C)c2ccccc2CN(C)C)c(N)c1
InChIKey: YGVNVXMPAVCLBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 269.39, ALogP 3.41, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-LNLSOMNWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Nc1c(C(=O)c2ccc(C#CCN3CCOCC3)cc2)cnn1-c1ccc(F)cc1
InChIKey: YKQSZSWWKSGNGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.45, ALogP 2.51, HBA 6, HBD 1, PSA 73.38, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XPPDUQXXSFOWGY-LNLSOMNWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.6, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-JCOPYZAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1
InChIKey: ZHTRWWCLHQXSRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.48, ALogP 3.1, HBA 8, HBD 3, PSA 87.23, QED 0.54
Compound (SMILES): CCN(c1ccc(C)cc1N)c1ccccc1CN(C)C
InChIKey: UWLGSNCXKLOAAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 283.42, ALogP 3.8, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)c2ccccc2CN(C)C)c(N)c1
InChIKey: MFCNYVIQGJNQQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 345.49, ALogP 4.98, HBA 3, HBD 1, PSA 32.5, QED 0.64
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: OVCXMKITXFVUSL-AIQTWYNVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 887.06, ALogP -1.56, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1ccc(F)cc1
InChIKey: DVLXTGOCPDWTOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.29, ALogP 2.82, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
InChIKey: LMZYZVWKTJFLSL-KNOQFWTLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-JBACZVJFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JNCGPUJPMPRVLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLMBOLOCASDIAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.45, ALogP 2.56, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZPGYWZHPIGXUNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 360.48, ALogP 2.6, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c12
InChIKey: KCSUDWWHMBOALW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.94, ALogP 4.73, HBA 4, HBD 2, PSA 80.42, QED 0.44
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)cc3)c(O)nc12
InChIKey: AIRPNQJNJIBMOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 424.5, ALogP 4.2, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(=O)[nH]c12
InChIKey: KWGCCNJTWRSFKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.53, ALogP 4.47, HBA 4, HBD 2, PSA 80.42, QED 0.45
Compound (SMILES): O=C(O)c1nc(C2CCCCC2)nc(O)c1O
InChIKey: SKQSAVBVNPPLAZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving magnesium chelation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.24, ALogP 1.63, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: IIJJBBDVJOWKDH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  5304 nM (pChEMBL 5.275000095367432)
Descriptors: MW 451.53, ALogP 3.12, HBA 10, HBD 3, PSA 105.69, QED 0.43
Compound (SMILES): Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O
InChIKey: SVEJYYUKKJRQCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 5.24, HBA 2, HBD 4, PSA 72.04, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(N)=O)c1C
InChIKey: NPGOXGWCRIGMLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 400.41, ALogP 2.69, HBA 7, HBD 2, PSA 128.7, QED 0.5
Compound (SMILES): O=C(O)c1nc(Cc2ccccc2)nc(O)c1O
InChIKey: KKFDSUVIQPBLJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant p66/p51 HIV-1 RNase H using 6-FAM-labeld DNA substrate preincubated for 2 mins by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.22, ALogP 1.18, HBA 5, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): O=C(O)c1nc(-c2ccco2)nc(O)c1O
InChIKey: PAQPHTZYNPKGGZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving magnesium chelation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 222.16, ALogP 0.85, HBA 6, HBD 3, PSA 116.68, QED 0.69
Compound (SMILES): O=C(O)c1nc(-c2nccs2)nc(O)c1O
InChIKey: NEMMZANCTYVVNM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving magnesium chelation
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 239.21, ALogP 0.71, HBA 7, HBD 3, PSA 116.43, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-GIVPXCGWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc(Cl)cn4)C(=O)Nc4ccc(Cl)cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJGLCROUFKPYMM-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 617.41, ALogP 1.95, HBA 12, HBD 5, PSA 209.61, QED 0.21
Compound (SMILES): COc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)ccc1OCC(=O)O
InChIKey: JYCRIMXWSSQQKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 5.3, HBA 3, HBD 3, PSA 87.34, QED 0.33
Compound (SMILES): NCCCCCCNC(=O)c1c(O)oc2ccccc2c1=O
InChIKey: VPDUBFFUZQNEQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 1.75, HBA 5, HBD 3, PSA 105.56, QED 0.68
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ZILGGGDRKNJYPR-XQUALCHDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 19.81 nM (pChEMBL 7.699999809265137)
Descriptors: MW 636.71, ALogP -1.59, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AKCBRQLOMNHFCW-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 496.31, ALogP 1.53, HBA 9, HBD 5, PSA 163.52, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-NRSPTQNISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIKey: GGDDMALZGZOATQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 483.5, ALogP 2.98, HBA 8, HBD 3, PSA 139.23, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SDALNHRMLOKYJO-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 599.65, ALogP 2.61, HBA 10, HBD 5, PSA 172.75, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-TYPHKJRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
InChIKey: ZJFOKCJSDQHKEQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 3.39, HBA 7, HBD 2, PSA 69.21, QED 0.68
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCO)cc1OC
InChIKey: KLRPNKULBJOGEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 2.66, HBA 6, HBD 2, PSA 96.3, QED 0.67
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIKey: FEQKTDZLVBIVIV-YFBGDSSHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by gel-based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 537.5, ALogP 3.25, HBA 10, HBD 2, PSA 149.2, QED 0.17
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: YZJHFZGURSEKJH-LVTUVZGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by gel-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.39, ALogP 2.29, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B in human HepG2 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JNVMCWLQXGNYMA-JCOPYZAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.58, ALogP 6.3, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccs1
InChIKey: UPMXZKWLZAWDRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 3.34, HBA 6, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): C[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-GNAFDRTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-BQAIUKQQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-JBACZVJFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): Cc1ccc(N(c2ccccc2)c2ccccc2CN(C)C)c(N)c1
InChIKey: NBVSCHGTCFRUCS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.46, ALogP 5.11, HBA 3, HBD 1, PSA 32.5, QED 0.66
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1F
InChIKey: TZZOGRXWJWQZMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 281.29, ALogP 2.82, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: GEBDYHRDARRAJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.61, ALogP 7.2, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): COc1ccc(-n2ncc(C(=O)c3ccccc3)c2N)cc1
InChIKey: VUJADEWYMKRZLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.33, ALogP 2.69, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): COc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N
InChIKey: WIYLORBEKWAYGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 293.33, ALogP 2.69, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KGRXCESVCIYMSX-IMMIMJPRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Nc1c(C(=O)c2cccc(OCCN3CCOCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: AZPXSGWGNRAGOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.45, ALogP 2.54, HBA 7, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): Nc1c(C(=O)c2cccc(CCCN3CCOCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: UGLOHEBRMNZKKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.48, ALogP 3.09, HBA 6, HBD 1, PSA 73.38, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O
InChIKey: VEGZKBKISJJLJC-FCVZMFCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1212.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFDBKUCTFELLO-WMRIFXDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1034.14
Compound (SMILES): COc1cccc2cc(-c3csc(Nc4cccc(O)c4)n3)c(=O)oc12
InChIKey: AVDMMGYBRLCTFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): NCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: PGYCOFUREUQZPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.36, ALogP 2.33, HBA 5, HBD 2, PSA 86.93, QED 0.71
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S+]([O-])Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1
InChIKey: RRVNVNTZDUESSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 682.93, ALogP 8.35, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): NCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13
InChIKey: QEWPVAOWLNMLRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.46, ALogP 1, HBA 9, HBD 6, PSA 145.66, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QAYABLFYSHKUBR-ULBBTDGDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-ZAUAPEEVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUOOEJAUOYDGGA-BWBQVKFQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 909.06, ALogP -0.2, HBA 9, HBD 11, PSA 340.97, QED 0.04
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-QDSLRZTOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity against hMC1R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 868.01, ALogP -0.65, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: YJZSUCFGHXQWDM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4089 nM (pChEMBL 5.388000011444092)
Descriptors: MW 393.48, ALogP 4.84, HBA 5, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 937.12, ALogP -0.41, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)OCC)c(O)c2c1
InChIKey: PJIJFXCCWXUGMR-SRKDFGFSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by gel-based assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 429.38, ALogP 2, HBA 10, HBD 3, PSA 160.32, QED 0.24
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): Nc1c(C(=O)c2cccc(C(O)(CO)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: KQHTUTITZRQSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.37, ALogP 1, HBA 7, HBD 4, PSA 121.6, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-CHAGIDMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1134.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: RBNPCZIQGBMFDV-FPWNPRTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1076.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: CHVZZDMXXHMJNM-BPYPMLAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1148.28
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCc3ccco3)ccc1-2
InChIKey: HWWHZSNJWALPOF-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 484.56, ALogP 3.4, HBA 6, HBD 2, PSA 118.62, QED 0.35
Compound (SMILES): Cc1ccc(C(O)c2ccccc2CN(C)C)c(N)c1
InChIKey: ZXSCHWNAHIGTOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 270.38, ALogP 2.72, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: STHTUYXXUBUJIE-NMIKHESWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 830, ALogP 0.04, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: WGLOHHGRWPHJBM-MAVCTHMOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 844.03, ALogP 0.58, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GVZTZLFKKLVBJF-JDABYTJISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 880.06, ALogP 1.19, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): Nc1c(C(=O)c2cccc(OCCN3CCCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: DKDBPXXMGPNROW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.48, ALogP 3.69, HBA 6, HBD 1, PSA 73.38, QED 0.6
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3[nH]c(C(=O)O)cc3c2Br)ccc1O
InChIKey: PKPVFOLUOGCXPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human TR-beta-1 by radioligand binding assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 469.13, ALogP 6.01, HBA 3, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Cc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AYIOONPUFNVWIY-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 495.32, ALogP 1.07, HBA 9, HBD 4, PSA 151.49, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-ZXVJYWQYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: OIMACDRJUANHTJ-XPWFQUROSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 916.37, ALogP -2.33, HBA 27, HBD 11, PSA 480.5, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YYTIZLABOXFLTR-LMNWYZMXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.48, ALogP 0.46, HBA 9, HBD 5, PSA 163.52, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)O)cc3c2Cl)ccc1O
InChIKey: FWMUQGROYMTIHF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human TR-beta-1 by radioligand binding assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 380.23, ALogP 5.79, HBA 3, HBD 3, PSA 82.55, QED 0.53
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3c(c2Br)CC(C(=O)O)C3)ccc1O
InChIKey: MOWQUCJYYNNJGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human TR-beta-1 by radioligand binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 470.16, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YYTIZLABOXFLTR-OIODXMIOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 455.48, ALogP 0.46, HBA 9, HBD 5, PSA 163.52, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cc(C)on4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPRMYLPKMLLUDW-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.4, ALogP -0.48, HBA 11, HBD 5, PSA 189.55, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FBMOMQNCWCOOAE-PBQROFAYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.5, ALogP 1.5, HBA 9, HBD 4, PSA 151.49, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4nncs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LCTRURFFMNATKR-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.43, ALogP -0.92, HBA 12, HBD 5, PSA 189.3, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C
InChIKey: LMZYZVWKTJFLSL-KHOMTPLRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TYQFTUKEFXSCKI-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.48, ALogP -0.05, HBA 9, HBD 5, PSA 163.52, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-XXIQNXCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: XBIRPUDVQBQYMW-JMAPEOGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.61, ALogP 6.17, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): [O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: KDTOFBBEOQAFNT-JPJJPTBZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.11, HBA 4, HBD 1, PSA 68.33, QED 0.93
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCSC1.O=C(O)C(F)(F)F
InChIKey: NPGOHWLZQOXOMP-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.48, ALogP 2.02, HBA 5, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): Oc1ccc(O)c2ccccc12
InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 160.17, ALogP 2.25, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: YFJAYVOBHGFBTE-FQKOOVENSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 1.66, HBA 4, HBD 1, PSA 68.33, QED 0.92
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-XRHWURSXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 121.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=C(O)c1nc(-c2cnccn2)nc(O)c1O
InChIKey: UUPPOBBBMAWWMW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 234.17, ALogP 0.04, HBA 7, HBD 3, PSA 129.32, QED 0.66
Compound (SMILES): CC(C)[C@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-KTJGCZTMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-ORVYPBFBSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-KAFAUTGVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-MFVUMRCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1024.2
Compound (SMILES): CN(C)CC#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: VGELWLMQVSZFKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.41, ALogP 2.74, HBA 5, HBD 1, PSA 64.15, QED 0.57
Compound (SMILES): CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIKey: NQXXPKVWKHCLEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.49, ALogP 2.61, HBA 6, HBD 1, PSA 67.39, QED 0.64
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3cccnc3)c2)cnn1-c1ccc(F)cc1F
InChIKey: DGTYVNDZYOVKCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.37, ALogP 4.03, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3ccc[n+]([O-])c3)c2)cnn1-c1ccc(F)cc1F
InChIKey: DQRDCTDOZGNBTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.37, ALogP 3.26, HBA 5, HBD 1, PSA 87.85, QED 0.33
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: NVXBFYPKOXNBBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 408.5, ALogP 4.08, HBA 4, HBD 2, PSA 80.42, QED 0.5
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.23, ALogP -0.06, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: ZPCRNMJTKFIDSH-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 583.34, ALogP 0.84, HBA 10, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C
InChIKey: XFQMYSAHDUHJKA-GZTJUZNOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.43, ALogP 2.73, HBA 7, HBD 3, PSA 130.23, QED 0.48