lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C)(C)C(=O)O
InChIKey: JEFUCHIBJHJCTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C[C@H](C)O1
InChIKey: XDWAOQSLSFUTNW-AOOOYVTPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.41, ALogP 1.42, HBA 8, HBD 1, PSA 127.13, QED 0.78
Compound (SMILES): CCC(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: QKFBMJXPYKSVQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.41, ALogP 2.18, HBA 7, HBD 2, PSA 126.69, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5OC)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: XBRDCSKEICKEMR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SDCCQLHNQKMWFL-SFHVURJKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.39, ALogP 3.19, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SDCCQLHNQKMWFL-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.39, ALogP 3.19, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CC(F)(F)F)C(=O)O
InChIKey: UIDIPZWJYQJSDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 459.46, ALogP 5.95, HBA 4, HBD 1, PSA 72.56, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CC3CCC2C3)nc1
InChIKey: BITIDZWJAWDFKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.45, ALogP 3.08, HBA 7, HBD 1, PSA 100.67, QED 0.82
Compound (SMILES): C[C@@H]1C[C@H](C)CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: CGKDLJCZYRRZKF-PHIMTYICSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.45, ALogP 2.21, HBA 7, HBD 1, PSA 117.9, QED 0.83
Compound (SMILES): Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)ccc1N
InChIKey: IHYCMGLIWJZXQG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at open state of GFP-tagged GluA2Qflip isoform (unknown origin) expressed in HEK293S cells assessed as reduction in glutamate-induced current response in presence of 3 mM glutamate by whole cell assay relative to control
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.35, ALogP 1.77, HBA 5, HBD 2, PSA 85.94, QED 0.78
Compound (SMILES): O=C([C@H]1CCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: KRHPKCNOPOMSIP-QGZVFWFLSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.36, ALogP 2.8, HBA 6, HBD 2, PSA 73.39, QED 0.75
Compound (SMILES): O=C(C1CNC1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: YBBNVJIUVOVLMY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.33, ALogP 2.26, HBA 6, HBD 2, PSA 73.39, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1c(F)cccc1F
InChIKey: SYNTUPUQVNSORL-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 315.35, ALogP 2.08, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): Cc1cc(O)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: JHIRQFRARONYDB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.39, ALogP 2.79, HBA 8, HBD 3, PSA 143.42, QED 0.34
Compound (SMILES): COc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: FLLQHMZBPKOGNW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.86, ALogP 3.83, HBA 6, HBD 2, PSA 89.28, QED 0.64
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: KEWBQIBUEBTNIG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.53, ALogP 5.46, HBA 4, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)sc3C)ccc21
InChIKey: MDOUYVQGTYTRTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.56, ALogP 5.88, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3noc(-c4ccccc4)n3)ccc21
InChIKey: ZQDIFUYLRKDKJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.46, ALogP 4.5, HBA 5, HBD 1, PSA 85.45, QED 0.61
Compound (SMILES): COC1(C#CC(O)(Cc2ccccc2)Cc2ccccc2)CN2CCC1CC2
InChIKey: JGAVKZMDPWRTHU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.51, ALogP 3.32, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: YTKDABNTSJIMPW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.47, ALogP 3.57, HBA 9, HBD 2, PSA 141.65, QED 0.29
Compound (SMILES): COC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: ZQFPLFFLEWDTJL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 603.93, ALogP 6.15, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: IHMLOTFMTGBYCA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.53, ALogP 5.46, HBA 4, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21
InChIKey: ZCZWMWGKTOSREI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 404.51, ALogP 5.08, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3c(C)noc3C)ccc21
InChIKey: CBEWCJJVGVJDMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 72.56, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccccc1
InChIKey: QKPYEQQRCXWJFK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 279.37, ALogP 1.8, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): COC(=O)NC(=S)NC(=O)NC(C)(C)C
InChIKey: GNKKTRZHKURQSE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 233.29, ALogP 0.72, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: XCAYTDAYWVPJSF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.28, ALogP 2.87, HBA 4, HBD 3, PSA 79.46, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccccc1
InChIKey: RPFGAQYAKUEJHQ-BNAHVLAZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in FRET assay
Measurement: IC50 = 2397 nM (pChEMBL 5.619999885559082)
Descriptors: MW 545.73, ALogP 1.5, HBA 6, HBD 6, PSA 162.65, QED 0.28
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccccc3F)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: JIZLNWWMKLJKQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 566.08, ALogP 4.95, HBA 4, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C(C)C)ccc21
InChIKey: NKDBDGNBJJKZEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.55, ALogP 6.23, HBA 4, HBD 1, PSA 72.56, QED 0.43
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3-c3ccccc3)ccc21
InChIKey: QZUUHGLXJRUESM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 6.77, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): COC1(C#CC(O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: JHVGODZODVAJRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.49, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCOC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: JDDJZTGNRURYHE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 617.96, ALogP 6.54, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): O=C(O)[C@@H](Cc1cc2ccccc2[nH]1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KVDHNRIOLVWQKH-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.49, ALogP 3.81, HBA 3, HBD 3, PSA 99.26, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(Cl)cc21
InChIKey: HTJDIOVINXLWIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.94, ALogP 6.07, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: SPIWAGYTSCJHFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.42, ALogP 2.94, HBA 7, HBD 1, PSA 100.67, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIKey: GRLVSXKWMZHINP-PHIMTYICSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 411.43, ALogP 2.09, HBA 8, HBD 0, PSA 101.11, QED 0.76
Compound (SMILES): CC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PCJOKXDSKRYVJC-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.44, ALogP 3.08, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: GBQVVZACPWMCCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.61, ALogP 6.13, HBA 5, HBD 0, PSA 33.95, QED 0.32
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)c2ccsc2C(=O)O)cc1Cl
InChIKey: GMJKSSMTWVQJOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.84, ALogP 5.03, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(O)c1cscc1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: JIOAMSRJXCEGNS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.37, ALogP 4.37, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CN1CCCC(C(=O)NCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1
InChIKey: MEPKXMJCBCPJHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.36, ALogP 3.23, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): O=C(O)CC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: IQGHPUPMOUUHPP-OAHLLOKOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.39, ALogP 1.95, HBA 4, HBD 3, PSA 120.77, QED 0.66
Compound (SMILES): Cn1c(N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)nc2ccccc21
InChIKey: CIOACIDRNFVYNA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 447.59, ALogP 5.4, HBA 5, HBD 0, PSA 38.88, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1cc(F)c(NC(=O)c2cscc2C(=O)O)c(F)c1
InChIKey: YREPFJJQSHIGEQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.41, ALogP 5.04, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(O)c1cscc1C(=O)Nc1c(F)cc(-c2ccccc2OC(F)(F)F)cc1F
InChIKey: JKHJHDMKJQCYQL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.35, ALogP 5.54, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): O=C(C1CCCNC1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: IXTOKIZPRAETKJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.39, ALogP 3.04, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: YWQJYQXTAXGYCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.41, ALogP 2.18, HBA 7, HBD 2, PSA 126.69, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1-c1cccnc1
InChIKey: BAIDFOMIXSIXQE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.47, ALogP 5.55, HBA 4, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: QBVVHMADTHFSDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.4, ALogP 2.26, HBA 7, HBD 2, PSA 126.69, QED 0.81
Compound (SMILES): CCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: DOPPCIJSZDLDRV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.44, ALogP 3.48, HBA 8, HBD 2, PSA 132.42, QED 0.34
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XOCKHINDKKEVNK-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.52, ALogP 4.05, HBA 4, HBD 1, PSA 87.57, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: IAWHNWKBSDNIHH-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.54, ALogP 4.71, HBA 6, HBD 2, PSA 122.91, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C[C@H](C)O1
InChIKey: RQSQXMFOUVPKDM-AOOOYVTPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.42, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C)C(=O)O
InChIKey: RHCUEKCLUOBRJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.02, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): CCC(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: VHLYTIFNSPNJJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.4, ALogP 2.26, HBA 7, HBD 2, PSA 126.69, QED 0.76
Compound (SMILES): CC1CC(C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: DZKALGUJNSRMHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 428.44, ALogP 2.29, HBA 7, HBD 1, PSA 117.9, QED 0.8
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCC3CC3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: QUAGJIORTMNLAA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 498.03, ALogP 3.97, HBA 4, HBD 3, PSA 93.78, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1-c1ccc2[nH]ncc2c1
InChIKey: QBUKKKOOHVRGNB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.51, ALogP 6.03, HBA 4, HBD 3, PSA 95.69, QED 0.29
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3ccco3)cc2)cc1)C(=O)O
InChIKey: XCXAYHJOTCYNHW-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 443.48, ALogP 3.55, HBA 6, HBD 2, PSA 122.91, QED 0.4
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3cccc(F)c3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: LRVRIBSUXXOWLV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 566.08, ALogP 4.95, HBA 4, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3c(-c4ccccc4)noc3C)ccc21
InChIKey: ZBVFQLFYXGPTBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCn3ncc4ccccc4c3=O)ccc21
InChIKey: NRMZHZYCKVOUPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.62, HBA 5, HBD 1, PSA 81.42, QED 0.66
Compound (SMILES): N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NCC1CCCO1
InChIKey: OHHOEBPZBMYVLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 416.39, ALogP 1.4, HBA 8, HBD 2, PSA 135.92, QED 0.75
Compound (SMILES): COC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XCTRZHKSHWYFCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.47, ALogP 4.4, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): COc1cccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc12
InChIKey: QYSVQVPQJCWZJJ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 474.52, ALogP 6.43, HBA 4, HBD 4, PSA 107.72, QED 0.23
Compound (SMILES): CC(C)(CNC(=O)Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: PQMASEVATAUGTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.4, ALogP 6.25, HBA 4, HBD 4, PSA 102.93, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CO)CC1
InChIKey: OFQZHYHOSSQSPA-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.87, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: YTNFLFXQFWBCKN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: OPVHPVTWTLCGCZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.53, ALogP 3.27, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4[nH]3)cc2)cc1Br
InChIKey: PDRZSZWPFNBXDO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.34, ALogP 5.95, HBA 3, HBD 2, PSA 67.01, QED 0.39
Compound (SMILES): O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: JCCTVKXXDWBDOU-NXHRWCDGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.88, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-IFMALSPDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): NS(=O)(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: WTSCLWNVCQRQHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.52, ALogP 2.52, HBA 4, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc[nH]cc-5n4)cc3)cc2)cc1Br
InChIKey: SWENSUDUTVDNKY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.41, ALogP 6.21, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cn3)cc2)cc1Br
InChIKey: MKYNNWHPFLEVRJ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.41, ALogP 6.26, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CC(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: JGNKJLMYIDLYSB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.55, ALogP 5.88, HBA 5, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-UNMCSNQZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](CI)CC1
InChIKey: RDOJEKIVHJOBBF-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 510.77, ALogP 5.91, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: FBLAYKAWVSYTGT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.61, ALogP 4.67, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): CCc1nc2c([nH]1)C(=O)/C(=N/CCN(C)C)C=C2O
InChIKey: HKIPZOXLUKRQNY-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 262.31, ALogP 1.07, HBA 5, HBD 2, PSA 81.58, QED 0.85
Compound (SMILES): CN(C)CC/N=C1\C=C(O)c2cn(C)cc2C1=O
InChIKey: MYKXJOBHAFNXOO-SDNWHVSQSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 247.3, ALogP 1.12, HBA 5, HBD 1, PSA 57.83, QED 0.87
Compound (SMILES): Cc1nc[nH]c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: GGWYOZDRMOQPLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.45, ALogP 1.55, HBA 6, HBD 3, PSA 104.7, QED 0.55
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: SHXIPZGOXDSVEK-WGSAOQKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.52, ALogP 1.84, HBA 6, HBD 3, PSA 102.04, QED 0.63
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: RHPZNJJJKFQSAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.58, ALogP 4.93, HBA 6, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccc(C)cc2)c2ccc(C)cc2)CN2CCC1CC2
InChIKey: MMMQUSWLVGQDBX-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.51, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGUUOHWKCPBRDE-MOBUCQHHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.9, ALogP 4.37, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=C(CCC(=O)N1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: VSBUUKXBSSNKRQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 374.87, ALogP 3.26, HBA 3, HBD 2, PSA 78.09, QED 0.81
Compound (SMILES): CCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: JLXQEIJQQFICLH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.89, ALogP 4.22, HBA 6, HBD 2, PSA 89.28, QED 0.6
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: MWOSGLAQFXIQPU-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.92, ALogP 4.31, HBA 7, HBD 2, PSA 98.51, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCc1ccccc1
InChIKey: YQCZIMYKFGVRCA-DPWFGKHQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in FRET assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 645.84, ALogP 3.07, HBA 7, HBD 6, PSA 174.96, QED 0.23
Compound (SMILES): Cc1nc[nH]c1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
InChIKey: KPFHQXFYEYOLGF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.44, ALogP 0.95, HBA 7, HBD 3, PSA 117.59, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(Cc2c[nH]cn2)CC1)c1ccc(Cl)cc1
InChIKey: YTGVZVLIORPGHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.86, ALogP 2.75, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2
InChIKey: YBHBMQZXDTYBSG-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 383.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: HHRJZEIOBZQYGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.15, QED 0.8
Compound (SMILES): Clc1cccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: NTZNXGDCVGYNSB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.86, ALogP 3.79, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: LCPHDGFFOIZDGR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 602.95, ALogP 5.72, HBA 4, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): O=C(NCCCN1CCC(Cc2c[nH]cn2)CC1)c1ccc(Cl)cc1
InChIKey: FWLOKSPMANPMRW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.89, ALogP 3.14, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Clc1cccc(NCCCN2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: HGOPHNQJFNTAEL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.88, ALogP 3.82, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccc(C)c2)c2cccc(C)c2)CN2CCC1CC2
InChIKey: CGVBUQQTPXIKLP-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.51, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccs2)c2cccs2)CN2CCC1CC2
InChIKey: CHFVEWGLPHGQML-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 359.52, ALogP 3.16, HBA 5, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3cc(C(=O)O)sc3C(=O)O)c(F)c2)c1
InChIKey: WXMOJFTZDIPAOK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.4, ALogP 4.21, HBA 5, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: DTKKOJSKILEEPJ-RBBKRZOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.51, ALogP 2.18, HBA 4, HBD 3, PSA 104.11, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(Cl)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KDLPGEPENKAHRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5C(F)(F)F)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: JMGVPHKAJLBFKK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): O=S(=O)(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: OUGIVMKXKQCERN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.92, ALogP 2.76, HBA 4, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4c(C)c(C)ccc4[nH]3)cc2)cc1Br
InChIKey: MUQIVWJADMHSKA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.36, ALogP 6.26, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccsc2)c2ccsc2)CN2CCC1CC2
InChIKey: LABGCBWSNGTBPM-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 359.52, ALogP 3.16, HBA 5, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Nc1ncc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1
InChIKey: UUCSHEAWLUFBGR-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.58, ALogP 2.49, HBA 6, HBD 3, PSA 114.34, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(OC)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: BKOBBKIEQUOBRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: HQYSCKUOKYGELX-HMRCJKRNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 525.04, ALogP 5.95, HBA 4, HBD 0, PSA 68.28, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1Br
InChIKey: GGYXTODPEFBUIR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.36, ALogP 6.26, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(-c3nc4c(C)ccc(C)c4[nH]3)cc2)cc1Br
InChIKey: SFQPSSZYBFKTSV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.36, ALogP 6.26, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): COC1(C#CC(O)(c2ccccn2)C2CCCC2)CN2CCC1CC2
InChIKey: WVXKZFBGVXVVRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.47, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.86
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c[nH]cn1
InChIKey: STMBMUHCNHVRKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.48, ALogP 1.14, HBA 6, HBD 3, PSA 125.95, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCCc1c[nH]cn1
InChIKey: KCFRTYKHQMPLIS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 443.53, ALogP 1.57, HBA 6, HBD 3, PSA 125.95, QED 0.41
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1O
InChIKey: IACJSTAPBNKIAR-CKQQTVSASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 541.04, ALogP 5.66, HBA 5, HBD 1, PSA 88.51, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TYYKLJZPSLNJOH-SKUGRUHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.06, ALogP 5.96, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: PRVZPFXQIBZKNA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 436.31, ALogP 5.28, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: BQLOPROPJDPFEX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.5, ALogP 6.42, HBA 3, HBD 4, PSA 98.49, QED 0.25
Compound (SMILES): CC[C@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-JTHBVZDNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51