lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C)cc2)n2nc(-c3ccco3)nc12
InChIKey: LMDLTPLDFIQQJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.48, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)cc2)n2nc(-c3ccco3)nc12
InChIKey: PLXYZBPDEWWLHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.4, ALogP 3.18, HBA 9, HBD 1, PSA 103.78, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc12
InChIKey: QZWUMCQUZKEPGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.37, ALogP 3.31, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)n2nc(-c3ccco3)nc12
InChIKey: WKDIXLOBNDTWJA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 397.82, ALogP 3.83, HBA 8, HBD 1, PSA 94.55, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12
InChIKey: QQZCBTKNQSEZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.37, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIKey: RDPQQFRZIZWHKI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.48, ALogP 4.84, HBA 8, HBD 1, PSA 94.55, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KNEFPOCSBQYCAB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.48, ALogP 4.76, HBA 8, HBD 1, PSA 94.55, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc(NC2CCC2)n2nc(-c3ccco3)nc12
InChIKey: PTLUTVCULNPCPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.34, ALogP 2.53, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCCCC2)n2nc(-c3ccco3)nc12
InChIKey: BVCLEYHJQVAWKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 3.7, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): C=C(CCC)C1=CC=C(CC2CCCCCCC2)C2C=C(C3=CC=CC3)C=C12
InChIKey: JCHIJSKPJOYLNK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.6, ALogP 8.33, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(N2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: YXPRLIQLCNQBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 2.16, HBA 8, HBD 0, PSA 85.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: OHWDRCWCHNWDSA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 2.55, HBA 8, HBD 0, PSA 85.76, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NCCOC)n2nc(-c3ccco3)nc12
InChIKey: SQXDUEUOZAKGTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 1.62, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(N(C)C)n2nc(-c3ccco3)nc12
InChIKey: ZNWCUZMDMIZYKM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.31, ALogP 1.63, HBA 8, HBD 0, PSA 85.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCOCC2)n2nc(-c3ccco3)nc12
InChIKey: TUECGVFALVZAQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 1.4, HBA 9, HBD 0, PSA 94.99, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: JHULGSFPNSGSIM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 3.31, HBA 8, HBD 1, PSA 94.55, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(NN2CCOCC2)n2nc(-c3ccco3)nc12
InChIKey: SCANRMYHTKJLCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 1.22, HBA 10, HBD 1, PSA 107.02, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NCC(C)C)n2nc(-c3ccco3)nc12
InChIKey: ZZXIVHBZTITUIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 2.63, HBA 8, HBD 1, PSA 94.55, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(NOC)n2nc(-c3ccco3)nc12
InChIKey: IRZJBPUHUWWPCT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.28, ALogP 1.53, HBA 9, HBD 1, PSA 103.78, QED 0.56
Compound (SMILES): CNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: DYSUREWISUEKOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.23, ALogP 1.12, HBA 7, HBD 2, PSA 105.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: ZKXDVIJDWCKBCG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.25, ALogP 1.51, HBA 7, HBD 2, PSA 105.55, QED 0.74
Compound (SMILES): CCCCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: IZOYRNZUKBFKMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 2.68, HBA 7, HBD 2, PSA 105.55, QED 0.65
Compound (SMILES): CC(C)Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: XCVQRDMKSKEIRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 1.9, HBA 7, HBD 2, PSA 105.55, QED 0.75
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: TZOGMSFSIZUEEN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 3.71, HBA 7, HBD 2, PSA 105.55, QED 0.6
Compound (SMILES): O=C(O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: ICESLOOIFGQLHE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.26, ALogP 1.66, HBA 7, HBD 2, PSA 105.55, QED 0.75
Compound (SMILES): O=C(O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: ZJQWYVBMMUUXKV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.32, ALogP 2.44, HBA 7, HBD 2, PSA 105.55, QED 0.76
Compound (SMILES): O=C(O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: INYVMKRWJFKMDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.07, HBA 7, HBD 2, PSA 105.55, QED 0.73
Compound (SMILES): O=C(O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: PNVBRZLGOOYTAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 2.69, HBA 7, HBD 2, PSA 105.55, QED 0.58
Compound (SMILES): Cc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1
InChIKey: PQENFDKFKUKZEC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 3, HBA 7, HBD 2, PSA 105.55, QED 0.57
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1
InChIKey: IWSIZNDPYKQFNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.35, ALogP 2.7, HBA 8, HBD 2, PSA 114.78, QED 0.54
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc12
InChIKey: IEWTUUNJURMVEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.31, ALogP 2.83, HBA 7, HBD 2, PSA 105.55, QED 0.57
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(Cl)cc2)n2nc(-c3ccco3)nc12
InChIKey: PMDMFBXAOGSHBR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.77, ALogP 3.35, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12
InChIKey: BWADQIPIUTYRQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.32, ALogP 3.71, HBA 7, HBD 2, PSA 105.55, QED 0.52
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIKey: RDCDEVVTNGEMML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.42, ALogP 4.36, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): O=C(O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: LFIHRYNORHVKFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.42, ALogP 4.28, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: UZBWCKBPXRODJT-UFDOCAHHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 325.5, ALogP 5.12, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CC#CC#CC/C=C\CCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: SGRIYIPZNBGXKS-PVKYBCDNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 297.44, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC
InChIKey: HGYPPGZPVQBDIS-UWKXONKZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.52, ALogP 5.73, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIKey: GURBRQGDZZKITB-VXBMJZGYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet 12-lipoxygenase by UV-visible spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q2AC31
Assay: Inhibition of rat FFA4 receptor expressed in U2OS cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q76EI6
Assay: Agonist activity at rat FFA2 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using phenacetin substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(CCS(=O)(=O)CC4)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JQFYVJPIAXFVPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 643.9, ALogP 5.81, HBA 7, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibition of human adrenergic beta3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(Cl)cc3C(F)(F)F)s2)cc1
InChIKey: WXIRSECPLCRIQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): Cn1c(-c2cn([C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: OXLSSSLDAPCKMJ-DSKKVCCRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.47, ALogP 0.52, HBA 11, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1
InChIKey: BVOXXCFSYHFTLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): C#Cc1ccn2c(-c3ccnc(SC)n3)c(-c3ccc(F)cc3)nc2n1
InChIKey: SGCIIARCCWAUSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.41, ALogP 3.7, HBA 6, HBD 0, PSA 55.97, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CC(=O)[O-])nn4)ccn23)n1.[Na+]
InChIKey: CWJBAPFHGXBIMX-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.47, ALogP 3.06, HBA 10, HBD 1, PSA 123.98, QED 0.3
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccn3c(-c4ccnc(SC)n4)c(-c4ccc(F)cc4)nc3n2)nn1)OCC
InChIKey: FBUBDEOFMHAIPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.58, ALogP 5.24, HBA 12, HBD 0, PSA 122.21, QED 0.12
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)([O-])[O-])nn4)ccn23)n1.[Na+].[Na+]
InChIKey: CFRGENDBRVRDEV-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.47, ALogP 3.15, HBA 10, HBD 2, PSA 144.21, QED 0.19
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1
InChIKey: MVQBKMQIDKFCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCO)nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: HJPSQYDUHYYPLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 442.45, ALogP 3.49, HBA 6, HBD 3, PSA 112.48, QED 0.37
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1
InChIKey: QIWJUGNVLWBVFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.49, ALogP 4.06, HBA 7, HBD 2, PSA 118.55, QED 0.34
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1)OCC
InChIKey: DPOVKIPGQXHUQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 562.54, ALogP 5.76, HBA 8, HBD 2, PSA 127.78, QED 0.2
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCP(=O)([O-])[O-])nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[Na+].[Na+]
InChIKey: PUELAVBBYKKIPZ-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.43, ALogP 3.67, HBA 6, HBD 4, PSA 149.78, QED 0.25
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: PHJQPCSZIMNJGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 347.35, ALogP 3.94, HBA 3, HBD 3, PSA 81.77, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1.[Na+]
InChIKey: SOCCKASETRICRR-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.36, ALogP 3.94, HBA 3, HBD 3, PSA 98.84, QED 0.5
Compound (SMILES): O=C([O-])c1cc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)ccc1O.[Na+]
InChIKey: AOMXWQNXVBNUEW-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 391.36, ALogP 3.64, HBA 4, HBD 4, PSA 119.07, QED 0.42
Compound (SMILES): O=c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: BQMYSDCMUDBCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 338.39, ALogP 3.04, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[K+]
InChIKey: GZPMEQAFSSWIRV-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.39, ALogP 3.42, HBA 5, HBD 3, PSA 116, QED 0.43
Compound (SMILES): CSc1nccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)n1
InChIKey: JEZWGJUZMFFAHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 378.43, ALogP 4.77, HBA 5, HBD 2, PSA 74.69, QED 0.4
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc(SC)n3)[nH]2)cc1
InChIKey: KUAJRXFNWLHITE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: MEOSYRMQDNYEEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 689.23, ALogP 9.17, HBA 7, HBD 3, PSA 93.62, QED 0.16
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: IJLVCMAAMCBQNU-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]QRFP43 from human GPR103 receptor expressed in HEK cells after 90 mins incubation by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.91, ALogP 4.09, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2
InChIKey: AURQGFNAFLUKPW-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]QRFP43 from human GPR103 receptor expressed in HEK cells after 90 mins incubation by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.35, ALogP 3.6, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]QRFP43 from human GPR103 receptor expressed in HEK cells after 90 mins incubation by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ncccc32)c1
InChIKey: HVBOOIDXACFGEI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.45, ALogP 3.63, HBA 5, HBD 2, PSA 68.55, QED 0.51
Compound (SMILES): CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-BDAKNGLRSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): Oc1ccccc1[Se][Se]c1ccccc1O
InChIKey: WXLMISPTCQITOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 344.13
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: CXLDVNGGEFBOLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: CPLOICUHBFMIFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: BUBJHGRJCKENAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: RUVGOQTXBMVHCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.3, ALogP 2.18, HBA 7, HBD 1, PSA 113.68, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in pooled human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIKey: GURBRQGDZZKITB-VXBMJZGYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human leukocyte 5-lipoxygenase by UV-visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse FFA1 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using diclofenac substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: MEOSYRMQDNYEEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 689.23, ALogP 9.17, HBA 7, HBD 3, PSA 93.62, QED 0.16
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: IJLVCMAAMCBQNU-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.91, ALogP 4.09, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2
InChIKey: AURQGFNAFLUKPW-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.35, ALogP 3.6, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Inhibition of human GPR103 receptor expressed in CHOK1 cells by IP-1 assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-BDAKNGLRSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGlu5 expressed in HEK293A cells after 1 hr by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78