lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCS(=O)(=O)O
InChIKey: OOGKMHFZHFWWPU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 363.48, ALogP 2.87, HBA 4, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(O)CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: WIVDPTUOFMSVCC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.4, ALogP 3.11, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc3c(c2)CCO3)cc1
InChIKey: MSZINACGMWACHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.85, ALogP 3.53, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: HRFVDBLNAIZZCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 3.64, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cccnc2)cc1
InChIKey: JYMDOAVQNIWPDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccccc3)o1)C(C)(C)CCC2(C)C
InChIKey: QJUNWYJDMYHWJD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.58, ALogP 6.46, HBA 2, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): COC(=O)CCN(C)CCCOc1ccc(Cc2ccsc2)cc1
InChIKey: BYJHZLDLKOKIFU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.48, ALogP 3.6, HBA 5, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CN(CCCOc1ccc(Cc2cccs2)cc1)CCC(=O)O
InChIKey: GMDFARFIYKWUOZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.45, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(F)(F)CO)cc3)cncc2s1
InChIKey: GIXDQSVCWHRYGO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.37, ALogP 3.53, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCP(=O)(O)O
InChIKey: OGYVFRIFTOYZBU-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.54, ALogP 5.71, HBA 2, HBD 3, PSA 86.63, QED 0.15
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-KFAHYOAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to bovine brain
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1
InChIKey: QKHWJUMLYAYZFS-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity for Protein-tyrosine phosphatase 1B
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.36, ALogP 3.76, HBA 7, HBD 2, PSA 119.09, QED 0.56
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: CGVGVKRVKLCQOD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 634000 nM (pChEMBL 3.200000047683716)
Descriptors: MW 274.28, ALogP 2.78, HBA 4, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): O=C(NO)c1cccc2ccccc12
InChIKey: JRZGPWOEHDOVMC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.2, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc(F)cc(F)c2)cc1
InChIKey: CMTBYFJMHRVZIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.79, ALogP 3.87, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCOc1cc(OCC)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: SBSPMKNAUUNSOY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.92, ALogP 4.39, HBA 6, HBD 0, PSA 70.42, QED 0.57
Compound (SMILES): COc1c(Cl)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: IYTBFRVLHPFFOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.73, ALogP 4.91, HBA 5, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): CCOCCOCCOCC1(c2ccc(Oc3cncc4sc(C(=O)NC)cc34)cc2)CC1
InChIKey: IFRKZNJFCAWIOW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.59, ALogP 4.55, HBA 7, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C4(CO)CC4)cc3)cncc2s1
InChIKey: ORLGNFCLIXMMAV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: GXHLOSIMIREONN-UAPYVXQJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.57, ALogP 1.73, HBA 6, HBD 3, PSA 123.29, QED 0.57
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: GTHXZOHZILOAFR-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from eFABP by fluorescence based-assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.47, ALogP 6.31, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCCCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DWAGOXRYPXDHHS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.6, ALogP 3.97, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cn[nH]c2)NC(=O)OCc2ccccc2)C1O
InChIKey: ZDTHZVKHOUXASU-HVHHGIHYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 543.59, ALogP -1.27, HBA 8, HBD 8, PSA 227.65, QED 0.12
Compound (SMILES): Cc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: APBNKLHZYXHTKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cc3ccccc3)c2-c2ccc(F)cc2)cc1
InChIKey: OHEXYMHYEVINKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 4.67, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: QUIFQBCVAANHQK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.5, ALogP 2.25, HBA 7, HBD 2, PSA 106.78, QED 0.6
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: BAAJYWFFKGTIBG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 901 nM (pChEMBL 6.045000076293945)
Descriptors: MW 397.46, ALogP 2.92, HBA 6, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1Cl
InChIKey: CNULXLSFVKQWTF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YBCYKWLFCIPEMH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.53, ALogP 3.13, HBA 6, HBD 2, PSA 110.8, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: ZVFJPOKDCLPATG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1 (MMP-1)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.52, ALogP 3.83, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: GQEZDXGTCFMBOT-HVUWCZLESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 653.56, ALogP -0.64, HBA 8, HBD 7, PSA 219.7, QED 0.11
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: QOUHPSXNVOIMNN-UNFSCDGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: ZGVWEAXBQBPRNR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.43, ALogP 2.66, HBA 6, HBD 1, PSA 94.75, QED 0.75
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: CMEFLKIFRPLMJK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.79, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIKey: GRSDSTMFQHAESM-UHDJGPCESA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CCOC(=O)CNCCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: AIFRQNWBMBVYGS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.48, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): COc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: YYWVASBFSBFKTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: PEOGZQMDIONZGY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.34, ALogP 4.47, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: LPHGSZBNJHFWKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.86, ALogP 4.13, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)c(F)c1
InChIKey: RVZYHWUQJFPPLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: KBOWMMZYYRZQQU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.31, ALogP 4.21, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: HCFROZAECGDSEH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.21, ALogP 3.79, HBA 4, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ZXOSIYOENCSTPW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.81, ALogP 4.44, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(CN)cc1
InChIKey: UZFODHVVPGWYEM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.55, ALogP 1.87, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CALOLERUXQBROP-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.34, ALogP 3.5, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC
InChIKey: FVWVAEZYXLGVIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): Cc1cc(Oc2cncc3sc(C(N)=O)cc23)ccc1Cl
InChIKey: MIKWFMXHRJMCQU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCP(=O)(O)O)c(C=O)c1O
InChIKey: YUTIZIKCXZOYSN-VHEBQXMUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.29, ALogP 2.74, HBA 7, HBD 4, PSA 169.74, QED 0.32
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: OFXAEWYLVPBGGU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.24, ALogP 4.21, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: ZBGLBBSOTJOVJO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.32, ALogP 3.06, HBA 5, HBD 1, PSA 89, QED 0.8
Compound (SMILES): COc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: LCYPRFCDTJTQPG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(F)cc2F)cc1
InChIKey: OUMIILFAYUKUES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.79, ALogP 3.87, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: PXPNGWLVOBFUMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.61, ALogP 4.81, HBA 7, HBD 2, PSA 110.52, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: AKJAONLVCOKUIC-VHEBQXMUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.27, ALogP 2.36, HBA 8, HBD 7, PSA 247.5, QED 0.14
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: SPOBBSBKXJKGBG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: MCZPCSYKZMFAHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1CN
InChIKey: JKPHFVJZHLXPCI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 454.55, ALogP 1.87, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): CNCC[C@H](Oc1cccc2c(OS(=O)(=O)[O-])c(OC)ccc12)c1cccs1.[Na+]
InChIKey: ZYSPQRLLQVFKDB-NTISSMGPSA-M
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 3.82, HBA 7, HBD 2, PSA 94.09, QED 0.51
Compound (SMILES): COC(=O)CCN(C)CCCOc1ccc(Cc2cccs2)cc1
InChIKey: NXZVXXACWZJUDZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.48, ALogP 3.6, HBA 5, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc(Oc2cncc3sc(C(N)=O)cc23)c1
InChIKey: MCGGJKIRQXNIOI-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 342.38, ALogP 3.36, HBA 6, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): Cc1nc(/N=N/c2cc(C(=O)O)ccc2C(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: MBZBMJJOTAMPEC-VHEBQXMUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.27, ALogP 2.4, HBA 8, HBD 5, PSA 207.04, QED 0.25
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)N(C(=O)NC4CCCCC4)C4CCCCC4)cc3)cncc2s1
InChIKey: GNRYTFZOUSCJCP-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 520.66, ALogP 6, HBA 6, HBD 2, PSA 114.62, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4ccco4)cc3)cncc2s1
InChIKey: MIUGKHGNZHIMOY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.4, ALogP 4.71, HBA 5, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: DGWWRNPLRMXAPU-TYZCMFQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): CNCC[C@H](Oc1ccc(O)c2ccccc12)c1cccs1
InChIKey: DRRXQCXSBONKPD-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter; Average of two experiments
Measurement: Ki = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CNCC[C@H](Oc1cccc2cc(O)ccc12)c1cccs1
InChIKey: LEIFDHLVPBJTIV-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter; Average of two experiments
Measurement: Ki = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CCOC(=O)CCNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: JZDRWCGZKHXRHS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.48, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
InChIKey: GGNUKUMOMWBKFX-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.42, ALogP 4.04, HBA 5, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: OPQKSSZBDGGYLV-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.26, ALogP 2.93, HBA 7, HBD 3, PSA 141.67, QED 0.41
Compound (SMILES): O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCOCC1
InChIKey: XZNQTQJKYULPMW-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.29, ALogP 3.41, HBA 5, HBD 2, PSA 66.49, QED 0.84
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: YMFWNFLVGCSPLS-ZZXKWVIFSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.47, ALogP 3.06, HBA 6, HBD 1, PSA 94.75, QED 0.65
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNCc4c(C)noc4C)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: PURARAFMFBMOOV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 559.8, ALogP 7.46, HBA 5, HBD 2, PSA 80.3, QED 0.28
Compound (SMILES): CN(CCCOc1ccc(Oc2ccccc2)cc1)CCC(=O)O
InChIKey: BBXJXVCJDVUXLK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.4, ALogP 3.65, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CC(=O)O)CCC[C@@]23C)C1
InChIKey: JPTYTZASFHUDCV-HQIBCSSTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.49, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCCCC3)c2=O)c1F
InChIKey: PDUASMILNZLWQW-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Monkey gonadotropin-releasing hormone receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.55, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.52
Compound (SMILES): O=C(O)CCNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: WANXBDVGZLXQHJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.42, ALogP 3.5, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-LAVLCPKXSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of Homo sapiens (human) NEU3 expressed in HEK293 cells using mixed ganglioside as substrate after 10 to 30 min by fluorometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): c1coc(-c2ccc(Oc3ccc(OCCN4CCCC4)cc3)cc2)n1
InChIKey: IMGGKNXDSXRLHK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.42, ALogP 4.61, HBA 5, HBD 0, PSA 47.73, QED 0.62
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: MISZDRLQZXIZQM-UXHICEINSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.94, ALogP 1.98, HBA 4, HBD 3, PSA 101.45, QED 0.64
Compound (SMILES): CC1C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: LNVQXGBSKPORAW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 268.27, ALogP 3.32, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCOC(=O)CNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: IGKMWCUKXBAYHR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCC/C=C/C(=O)O)CCC[C@@]23C)C1
InChIKey: RRWSYMHVTCDSNN-FOGCZXIISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 370.58, ALogP 6.93, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO
InChIKey: YGIFNSQNNAKTMR-OIBXWCBGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 566.71, ALogP 5.28, HBA 9, HBD 1, PSA 109.75, QED 0.31
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCn1cnnn1
InChIKey: AWVBRIUURRAPDO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 351.45, ALogP 2.66, HBA 6, HBD 0, PSA 56.07, QED 0.53
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(N)=O
InChIKey: ZOKQSMKHNJNVPX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.44, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.68
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(=O)c3ccccc3)cc1OC2(C)C
InChIKey: YVXCIUSPFGDUJB-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards Cannabinoid receptor 2 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 348.44, ALogP 5.23, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)CCC(=O)O
InChIKey: UPTYGKDLTUSHGJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.51, ALogP 4.78, HBA 6, HBD 1, PSA 71.89, QED 0.46
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)CCC(=O)O
InChIKey: QEYAIZBYWNAIPL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.44, ALogP 4.31, HBA 6, HBD 1, PSA 85.03, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN(CCO)CCO)cc3)cncc2s1
InChIKey: CUJDZSAVYSRYOS-QPJJXVBHSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.58, ALogP 1.86, HBA 8, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(CN)c1
InChIKey: MMUXKBRMCSINMU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 454.55, ALogP 1.87, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=N)NO)cc3)cncc2s1
InChIKey: BOQSTBPGWXNKDW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.38, ALogP 2.75, HBA 6, HBD 4, PSA 107.33, QED 0.33
Compound (SMILES): CCOC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: HRPQBRHASJDGSW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCS(N)(=O)=O
InChIKey: OTPIPTVNDASPPG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.5, ALogP 2.27, HBA 4, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCC3)cc1OC2(C)C
InChIKey: SPHIFQKOTUSPPQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards Cannabinoid receptor 2 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 368.56, ALogP 6.86, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: LHTVZDWPAJZNEA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.44, ALogP 5.12, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)CC(C)(O)c4ccc(Oc5cncc6sc(C(=O)NC)cc56)cc4)cc3)cncc2s1
InChIKey: YOQXZOXCSIXCPD-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 652.75, ALogP 6.69, HBA 10, HBD 3, PSA 139.74, QED 0.14
Compound (SMILES): Cc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: GDDSBXNCKXRFIS-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.24, ALogP 1.8, HBA 7, HBD 5, PSA 189.97, QED 0.27
Compound (SMILES): CN(C(=O)C(Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1
InChIKey: FRWGOOHSKJKRKQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.68, ALogP 3.7, HBA 4, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: BEUAGQZJDAPBKT-WUKNDPDISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.38, ALogP 1.49, HBA 10, HBD 5, PSA 241.18, QED 0.16
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NC(Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: BDMUHVMXOXBHES-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.65, ALogP 3.6, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cccnc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: XCCIGJJQGVKTIO-HVUWCZLESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4nn[nH]n4)cc3)cncc2s1
InChIKey: FRUSEGAEKFSWHN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 2.63, HBA 7, HBD 2, PSA 105.68, QED 0.58
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4c[nH]cn4)cc3)cncc2s1
InChIKey: BVCLTERVHSQEQJ-QPJJXVBHSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.52, ALogP 3.54, HBA 6, HBD 3, PSA 109, QED 0.36
Compound (SMILES): O=C(O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: UYZXABVIHZSXTN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 313.4, ALogP 3.11, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): COC(=O)CCNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: FUUAKZLCQFQXJB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MWWXABBBAPKJDX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.39, ALogP 4.15, HBA 4, HBD 4, PSA 108.24, QED 0.23
Compound (SMILES): COc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RJAXDQYMJMBDCF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 300.34, ALogP 3.2, HBA 5, HBD 1, PSA 74.44, QED 0.8
Compound (SMILES): CCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CFGWRKSNAKLCHE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.37, ALogP 3.75, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): C=Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: DARDNMMMADSJDD-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 296.35, ALogP 3.83, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccccc3)cncc2s1
InChIKey: NVXJFBKSXWAIGB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 270.31, ALogP 3.19, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: DFFPNDMXOZUGLU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 332.81, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCCO)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: QZPXYYPZYLTOFD-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 348.81, ALogP 3.46, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: JTFLWBZDYNOXOR-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Evaluated for the binding affinity at mu receptor
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.46, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): NC(=O)c1cc2c(Oc3cccc(C(F)(F)F)c3)cncc2s1
InChIKey: HQDATQFCXGDWTN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.31, ALogP 4.21, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
InChIKey: PKMVBAREXJLXPX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 503.02, ALogP 2.57, HBA 6, HBD 3, PSA 123.29, QED 0.39
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
InChIKey: WWAIEGHGWBOXJL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.95, ALogP 2.63, HBA 6, HBD 3, PSA 102.04, QED 0.48
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: LYZKFLGVDKUPAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.48, ALogP 4.4, HBA 4, HBD 3, PSA 88.02, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: ROTPOJPBVJTWLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.47, ALogP 4.84, HBA 2, HBD 3, PSA 69.56, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: LPFGMPGBYMGNTK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.44, ALogP 4.45, HBA 2, HBD 3, PSA 69.56, QED 0.29