lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: BQOWROLRGWBKOQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 420.47, ALogP 5.32, HBA 5, HBD 2, PSA 94.04, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: CRYKCIKWGVLKDT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.5, ALogP 5.24, HBA 5, HBD 2, PSA 94.04, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(SC)n2nc(-c3ccco3)nc12
InChIKey: FYVFQKPIXSURSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.33, ALogP 2.28, HBA 8, HBD 0, PSA 82.52, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: VZKOSFXYYAOWFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 423.43, ALogP 3.19, HBA 10, HBD 1, PSA 113.01, QED 0.43
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DNLBKTPXMZBOFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.38, ALogP 2.71, HBA 9, HBD 2, PSA 124.01, QED 0.49
Compound (SMILES): CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: MZKHULNXFMYXHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: AISRPRRMNYPGJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.54, ALogP 3.99, HBA 9, HBD 2, PSA 115.81, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: XXBJWZWBDPCJLY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 258.24, ALogP 0.33, HBA 7, HBD 2, PSA 111.34, QED 0.68
Compound (SMILES): Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QSEZHCRHSSPFSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.37, ALogP 1.94, HBA 7, HBD 2, PSA 111.34, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: PUVYFFNVIIAMAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 273.25, ALogP 1.14, HBA 8, HBD 1, PSA 108.54, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WAQPAPWWCAZZPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.36, ALogP 2.39, HBA 7, HBD 3, PSA 126.45, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: GXEZYCDFZVJREN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 3, PSA 126.45, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KREPMYGREGKWTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 376.38, ALogP 1.93, HBA 7, HBD 2, PSA 114.42, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: NWQNJVWWWACIPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.49, ALogP 4, HBA 7, HBD 3, PSA 126.45, QED 0.33
Compound (SMILES): O=C(Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: DFSSZVWKIQRZFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.54, ALogP 3.81, HBA 7, HBD 3, PSA 126.45, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QTZWGFGOCQGUEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 466.5, ALogP 3.54, HBA 7, HBD 2, PSA 114.42, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: JJENTLBDQVZIJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.38, ALogP 3.21, HBA 8, HBD 2, PSA 123.65, QED 0.5
Compound (SMILES): C=C(OCC)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: NRSCJCCACLWGQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 3.85, HBA 7, HBD 2, PSA 106.58, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WMATVRCFAUYCCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.39, ALogP 2.74, HBA 8, HBD 1, PSA 111.62, QED 0.5
Compound (SMILES): O=C(Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: TYFPZRYPVUUVBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.37, ALogP 2.54, HBA 7, HBD 3, PSA 134.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(NC)n2nc(-c3ccco3)nc12
InChIKey: JNJYDJMAHYQBPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 287.28, ALogP 1.6, HBA 8, HBD 1, PSA 94.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: WNENJDQWBOEYHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 301.31, ALogP 1.99, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: BYVXDGHIVFXMHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.39, ALogP 3.16, HBA 8, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(NC(C)C)n2nc(-c3ccco3)nc12
InChIKey: UCGUGXYLRHNYAX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.33, ALogP 2.38, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: UWLYAOJAQQPBDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.47, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: MBXDLCHXRJJXPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.32, ALogP 2.14, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: KQHDLHPQSBPPHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.37, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: XESJVEWZUYGSHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.43, ALogP 3.55, HBA 8, HBD 1, PSA 94.55, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WGWSSUNZPXDWCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 363.38, ALogP 3.17, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C)cc2)n2nc(-c3ccco3)nc12
InChIKey: LMDLTPLDFIQQJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.42, ALogP 4.28, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: SKNBRDIKQPUDKK-XNIJJKJLSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5L3
Assay: Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP substrate
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 621.44, ALogP 1.15, HBA 14, HBD 7, PSA 269.9, QED 0.07
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 22550 nM (pChEMBL 4.650000095367432)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.52, ALogP 5.73, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O.Cl
InChIKey: IPBOGOWSWRQBOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.34, ALogP 1.64, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2(C)O.Cl
InChIKey: DEFMIXNDXBLCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 309.37, ALogP 1.9, HBA 2, HBD 3, PSA 101.7, QED 0.58
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 ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocyte 15-LOX 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): CC1(C)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: SFSIFTHOKXOXHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.33, ALogP 3.07, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCC12CCCC2
InChIKey: KOUMIVWSNGUQMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.37, ALogP 3.61, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCC1(Cc1ccccc1)Cc1ccccc1
InChIKey: VZOWQQWWSVYJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 5.52, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CC1(c2ccc(F)cc2)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: SCBKYYJGFWZNRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.39, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COc1ccccc1C1(C)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: NDYXDJVELNSTTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.43, ALogP 4.02, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COC1CCCn2nc(COc3ccccc3)cc21
InChIKey: ICSSNRVOONIPGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 258.32, ALogP 2.94, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): COC1c2cc(COc3ccccc3)nn2CCC1(C)C
InChIKey: YOHZHQKEMBLOFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.38, ALogP 3.58, HBA 4, HBD 0, PSA 36.28, QED 0.86
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3OCC2CC2)cc1
InChIKey: RGFYBHJHFYVAPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 3.72, HBA 4, HBD 0, PSA 36.28, QED 0.82
Compound (SMILES): c1ccc(COC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: GRKBJXUSSNESGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.51, HBA 4, HBD 0, PSA 36.28, QED 0.67
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1OCc1ccccc1
InChIKey: BMBVKAHOATXQPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 362.47, ALogP 5.15, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): OC1CCCn2nc(COc3ccccc3)cc21
InChIKey: CPOYVEGTJKXCDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 1, PSA 47.28, QED 0.9
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1O
InChIKey: JMNBTPRXPPRKRR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 4405 nM (pChEMBL 5.360000133514404)
Descriptors: MW 272.35, ALogP 2.93, HBA 4, HBD 1, PSA 47.28, QED 0.93
Compound (SMILES): CC1CCn2nc(COc3ccccc3)cc2C1(C)O
InChIKey: IDISEGHPOUWHMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1678 nM (pChEMBL 5.78000020980835)
Descriptors: MW 272.35, ALogP 2.71, HBA 4, HBD 1, PSA 47.28, QED 0.93
Compound (SMILES): OC1(C(F)(F)F)CCCn2nc(COc3ccccc3)cc21
InChIKey: UTUIZXAVDVJDIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 3781 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.29, ALogP 3.01, HBA 4, HBD 1, PSA 47.28, QED 0.95
Compound (SMILES): CCCCC1(O)CCCn2nc(COc3ccccc3)cc21
InChIKey: YYXIPWJDXIXYED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 300.4, ALogP 3.63, HBA 4, HBD 1, PSA 47.28, QED 0.89
Compound (SMILES): OC1(c2ccccc2)CCCn2nc(COc3ccccc3)cc21
InChIKey: WCGQJQRQKIKLGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.39, ALogP 3.49, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): NC1CCCn2nc(COc3ccccc3)cc21
InChIKey: MABXCUBNFHPRFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.26, HBA 4, HBD 1, PSA 53.07, QED 0.9
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3NC2CC2)cc1
InChIKey: QIUBOGIYUZGNOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 1796 nM (pChEMBL 5.75)
Descriptors: MW 283.38, ALogP 3.05, HBA 4, HBD 1, PSA 39.08, QED 0.92
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3N2CCOCC2)cc1
InChIKey: YGWIOKFZGOJWKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2363 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.4, ALogP 2.63, HBA 5, HBD 0, PSA 39.52, QED 0.87
Compound (SMILES): CC(C)N1CCN(C2CCCn3nc(COc4ccccc4)cc32)CC1
InChIKey: DIYRDYBGBSZOCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.5, ALogP 3.32, HBA 5, HBD 0, PSA 33.53, QED 0.82
Compound (SMILES): c1ccc(NC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: KOIWKNIZKIXSBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.41, ALogP 4.41, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): c1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: CPZPQVHIEKHBJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1NCc1ccccc1
InChIKey: FZJBURAIOLVZOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 3618 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.49, ALogP 4.72, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C1CCCn2nc(COc3ccccc3)cc21
InChIKey: SYSOEILIOJHZSZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.46, ALogP 4.43, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): Fc1cccc(CNC2CCCn3nc(COc4ccccc4)cc32)c1
InChIKey: BTTNJTKXLSHRFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 351.43, ALogP 4.23, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Fc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: RBJSYIKURFYWRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 351.43, ALogP 4.23, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Clc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: RXZWAODCFKEIAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.88, ALogP 4.74, HBA 4, HBD 1, PSA 39.08, QED 0.68
Compound (SMILES): COc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1
InChIKey: XHMRZQHOLDKOFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.46, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.69
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3NCc2cccnc2)cc1
InChIKey: SSYKBDFJEYXLSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.42, ALogP 3.48, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): c1ccc(OCc2cc3n(n2)CCCC3NCc2ccncc2)cc1
InChIKey: YIQPFUPYLOVAHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 2573 nM (pChEMBL 5.590000152587891)
Descriptors: MW 334.42, ALogP 3.48, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): N#Cc1c(O)nc(SCc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIKey: ATFOXCZQSXAQSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-GRO-alpha from human recombinant CXCR2 receptor expressed in CHO cell membranes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.28, ALogP 5.32, HBA 5, HBD 1, PSA 69.8, QED 0.48
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1
InChIKey: PHHZYKZFEBRXAL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-GRO-alpha from human recombinant CXCR2 receptor expressed in CHO cell membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.34, ALogP 3.5, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1c1nc(SCc2cccc(F)c2F)nc(O)c1C#N
InChIKey: OUKNQYYIJLMZBM-QWRGUYRKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.4, ALogP 3.29, HBA 7, HBD 1, PSA 96.1, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)c2ncccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: PLIHWCCORFZAAL-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor (unknown origin) by calcium mobilization assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.57, ALogP 2.79, HBA 5, HBD 0, PSA 69.22, QED 0.74
Compound (SMILES): c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: AMSXPBLSQAXKBO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 268.3, ALogP 3.11, HBA 6, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1Cl)nn2C
InChIKey: FGPPFAATTBSUFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 386.26, ALogP 3.69, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1cc2[nH]c(=O)[nH]c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: RQWNFNYBAAPHTG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.23, ALogP 2.97, HBA 4, HBD 3, PSA 104.05, QED 0.64
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C
InChIKey: QXMHYDRJALDQHP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 402.26, ALogP 2.98, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1COC1
InChIKey: CXYNNGVMXXERRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 444.3, ALogP 3.02, HBA 6, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C1CN(C(C)=O)C1
InChIKey: DTXHONUTWZTYJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.35, ALogP 2.85, HBA 6, HBD 2, PSA 113.5, QED 0.58
Compound (SMILES): COc1cc2[nH]c(=O)[nH]c2nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: LAHSJYDEGNXQHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.22, ALogP 2.37, HBA 5, HBD 3, PSA 116.94, QED 0.63
Compound (SMILES): COc1nc2[nH]c(=O)[nH]c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: QSVQNPOYGWSGNM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.22, ALogP 2.37, HBA 5, HBD 3, PSA 116.94, QED 0.63
Compound (SMILES): COc1nc2[nH]c(=O)[nH]c2nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: ZIMOCUQTEPBIOO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerization in CD4+ CCR4+ lymphocytes by phalloidin staining based flow cytometry
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.21, ALogP 1.76, HBA 6, HBD 3, PSA 129.83, QED 0.62
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: NPMKLJOJVTWKPA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 7846 nM (pChEMBL 5.110000133514404)
Descriptors: MW 340.43, ALogP 1.7, HBA 5, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: CFNBOFMVTNMRCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 3404 nM (pChEMBL 5.46999979019165)
Descriptors: MW 287.34, ALogP 2.17, HBA 4, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1
InChIKey: RGOWDMHNPUZZHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.42, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccccc2)cc1
InChIKey: SFKQPNMGDSQORZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 1.95, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C)cc2)cc1
InChIKey: MRYZJTBCWQWLBP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 319.39, ALogP 2.26, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): COc1ccc(NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: XQBPLHDYONJVBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 1.96, HBA 5, HBD 3, PSA 96.53, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C#N)cc2)cc1
InChIKey: JGUNPORTVFLWLK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 5667 nM (pChEMBL 5.25)
Descriptors: MW 330.37, ALogP 1.82, HBA 5, HBD 3, PSA 111.09, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CYJCRDHGXBEJHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 = 3118 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.44, ALogP 0.6, HBA 6, HBD 4, PSA 147.46, QED 0.54