lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1
InChIKey: ZJOYQFJHEWIBDD-VJBMBRPKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 5.58, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(N)c1)N2
InChIKey: TVQLHXWTNLBPNJ-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.48, ALogP 5.2, HBA 3, HBD 2, PSA 47.28, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIKey: UCFNEWPQOVEKII-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 5.32, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIKey: VLWFSWMZGGZHGD-SREVYHEPSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT expressed in Escherichia coli DH5alpha cells
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 205.21, ALogP 1.57, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nonc12)C(=O)O
InChIKey: CMLDDMZTIAQFMW-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 481.52, ALogP 0.53, HBA 9, HBD 6, PSA 213.39, QED 0.13
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cn1C
InChIKey: GRGNMCKJQJAXKY-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.54, ALogP 0.04, HBA 8, HBD 6, PSA 192.29, QED 0.16
Compound (SMILES): Cc1nn(C)c(Cl)c1CNc1cccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1
InChIKey: FOYHTZQRCFVQSQ-SFHVURJKSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 597.12, ALogP 2.3, HBA 9, HBD 7, PSA 204.32, QED 0.09
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(C2CCCC2)c1=O
InChIKey: WYSIRYDIXGMEJG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.3, ALogP 2.4, HBA 6, HBD 0, PSA 80.68, QED 0.83
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)c1=O
InChIKey: QOMTVRPNANCDEW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.28, ALogP 2.27, HBA 6, HBD 0, PSA 80.68, QED 0.7
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2)c1=O
InChIKey: FKHSYBKHYIUVPG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.31, ALogP 2.33, HBA 6, HBD 0, PSA 80.68, QED 0.71
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCc2ccccc2)c1=O
InChIKey: HXAZHRYXRLHPFN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.33, ALogP 2.53, HBA 6, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: WWDWYXJGHLKGIX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.33, ALogP 1.24, HBA 7, HBD 0, PSA 83.92, QED 0.79
Compound (SMILES): Cc1ccc(N2CCN(CCN3CCCCCC3)C2=O)cc1
InChIKey: INKAJKATDMQGKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: ULMBXLAVXIEGRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.43, ALogP 2.81, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: GPOXSHFDBBJUJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.4, ALogP 3.82, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccccc1
InChIKey: NBYFBVZSSQUNTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 287.41, ALogP 2.8, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(F)c1
InChIKey: HLJDGDVDXPMCOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)cc1
InChIKey: XNCGQUVERWAFRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1ccc(-c2noc(CN3CCCCC3)c2-c2ccnc(NC3CCCCC3)n2)cc1
InChIKey: KJRYEDFCBDQQSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 417.56, ALogP 5.53, HBA 6, HBD 1, PSA 67.08, QED 0.57
Compound (SMILES): CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): N#Cc1c(N)cc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: LMFRJXHSGGPLGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 249.28, ALogP 2.27, HBA 4, HBD 3, PSA 104.51, QED 0.58
Compound (SMILES): CCCCc1cnc(C(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(C)C)[nH]1
InChIKey: FGLQQIPVIQVKNL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 4618 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.53, ALogP 6.1, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): CCCCc1cnc(Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: XAJCVALHIXBJPE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.71, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CCCCc1cnc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: JJXCRKAGKCZXLR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 5598 nM (pChEMBL 5.25)
Descriptors: MW 362.47, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCCc1cnc(/C=C/c2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: UHYTWWXQVMCSAC-SDNWHVSQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 4376 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.43, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(-c3ccccc3)[nH]2)cc1
InChIKey: MPOMHLWNVYEWLR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 4949 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.44, ALogP 5.23, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ONEVZGWHVFRBRW-BGERDNNASA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.67, ALogP 3.57, HBA 7, HBD 5, PSA 159.29, QED 0.1
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MJNLRXMOZWFUEW-ZQRQZVKFSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.65, ALogP 3.18, HBA 7, HBD 5, PSA 159.29, QED 0.11
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): COc1ccc2c(=O)n(CC3(C)NC(=O)NC3=O)[nH]c2c1
InChIKey: WPXNJYBHOLRDHG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCOc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: VHMRFOPHQUZVGY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 304.31, ALogP 0.33, HBA 5, HBD 3, PSA 105.22, QED 0.71
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)C[C@@H]1C
InChIKey: DKLRSPPRSZUSAH-NZSQNRIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 545.65, ALogP 4.36, HBA 6, HBD 0, PSA 61.8, QED 0.54
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)C[C@@H]1C
InChIKey: NZESJOKORMSILA-ZARYIDLBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 544.66, ALogP 4.96, HBA 5, HBD 0, PSA 48.91, QED 0.51
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)cc(C#N)nc4C)C[C@@H]3C2)C[C@@H]1C
InChIKey: UIPCWPCYJAMQNJ-CVPZMFSKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 569.67, ALogP 4.83, HBA 6, HBD 0, PSA 72.7, QED 0.5
Compound (SMILES): CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)C[C@@H]1C
InChIKey: YFGSQEFJCPERJH-HBDPTTFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 571.69, ALogP 4.67, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C2)C[C@@H]1C
InChIKey: ZVCWTGCCXHXVSG-SLZGBXGZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 570.7, ALogP 5.28, HBA 5, HBD 0, PSA 48.91, QED 0.49
Compound (SMILES): CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2C[C@@H]3CN(C(=O)c4c(C)cc(C#N)nc4C)C[C@@H]3C2)C[C@@H]1C
InChIKey: ZGHUCNYSVRKAKH-ZIGCAOHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 595.71, ALogP 5.15, HBA 6, HBD 0, PSA 72.7, QED 0.48
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2
InChIKey: YAZJSBVHNKRUFQ-KSAQDQTQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 567.78, ALogP 4.46, HBA 7, HBD 0, PSA 88.1, QED 0.48
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)cc(C#N)nc4C)C[C@@H]3C1)CC2
InChIKey: ZBPKKPLEISFHIZ-QTJAHOOZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.8, ALogP 4.94, HBA 7, HBD 0, PSA 99, QED 0.44
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C1)CC2
InChIKey: FKZHYKLECQCSAZ-MQFZPSJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 581.8, ALogP 4.85, HBA 7, HBD 0, PSA 88.1, QED 0.45
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)C[C@H]3CN(C(=O)c4c(C)cc(C#N)nc4C)C[C@H]3C1)CC2
InChIKey: FFVDMIZCWCETSU-BDRHFOFLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 605.82, ALogP 5.33, HBA 7, HBD 0, PSA 99, QED 0.41
Compound (SMILES): CCCC[C@H]1CN(C[C@H]2CC[C@H](OCC)CC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2
InChIKey: WUFYAXDQCFEDPG-CXYSXKLLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 609.86, ALogP 5.63, HBA 7, HBD 0, PSA 88.1, QED 0.36
Compound (SMILES): CCCC[C@H]1CN(C[C@H]2CC[C@H](OCC)CC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ccnc4C)C[C@@H]3C1)CC2
InChIKey: FTNQMTQRSJDRIK-WLROMLMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 608.87, ALogP 6.24, HBA 6, HBD 0, PSA 75.21, QED 0.33
Compound (SMILES): CCCC[C@H]1CN(C[C@H]2CC[C@H](OC(C)C)CC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2
InChIKey: JTBUHRUYGFDKGW-WLROMLMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 623.88, ALogP 6.02, HBA 7, HBD 0, PSA 88.1, QED 0.33
Compound (SMILES): CCCC[C@H]1CN(C[C@H]2CC[C@H](OC3CC3)CC2)C(=O)OC12CCN(C1C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C1)CC2
InChIKey: LYAAJDWEBKWXCC-CXYSXKLLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 621.87, ALogP 5.78, HBA 7, HBD 0, PSA 88.1, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1
InChIKey: AKRPUMDJXZZYRZ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: LHCFSNPXYUWJLQ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.58, ALogP 4.11, HBA 5, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(N2CCCC2)c1
InChIKey: DYXJOAWSFXOAAY-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.58, ALogP 4.11, HBA 5, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: CLADBLWFXVASRD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.49
Compound (SMILES): COc1cc(OC)cc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: IWORSPYCCXFFAN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1OC
InChIKey: NTHBZKNEJJJYGF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1OC
InChIKey: JFRSZDORAGVQRA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1F)N2
InChIKey: LVBHEOKQPKPEQE-NDXORKPFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.45, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(F)cc1)N2
InChIKey: SFISMZBPVAGDIE-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.45, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(F)c1)N2
InChIKey: TUTZJRZGILWWMS-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.45, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(Cl)c1)N2
InChIKey: PXZJGWHGYKHETP-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.91, ALogP 6.27, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccs1)N2
InChIKey: GLTYDAQOFWTGHT-KYNGSXCRSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.49, ALogP 5.68, HBA 3, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YVOORFIEOOKETM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccccc2)nc(C#N)n1
InChIKey: IUPDRSKJKKTVKP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 223.28, ALogP 2.97, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccccc2C(F)(F)F)nc(C#N)n1
InChIKey: IJNQZOFEOIIHFT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIKey: YAQSQYLEPKUMCU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: AKJKYYDGUADZBI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2Cl)nc(C#N)n1
InChIKey: UGHCHTVKJJSBOZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): Fc1ccc2c(c1)-c1ncnn1Cc1cncn1-2
InChIKey: VUYWTACIDAVGNA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 241.23, ALogP 1.63, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): CCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: GFTZCCLPKHGIAB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 313.29, ALogP 1.81, HBA 7, HBD 0, PSA 74.83, QED 0.53
Compound (SMILES): C#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: VQWUSUUKOYJUGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.3, ALogP 0.99, HBA 6, HBD 1, PSA 77.63, QED 0.56
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCCN)cc2)cc1
InChIKey: GUGQZCZZICYCFD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.59, ALogP 4.08, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCC(C)(C)N)cc2)cc1
InChIKey: QTYYPJFYXOAYKC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.64, ALogP 4.86, HBA 4, HBD 4, PSA 113.32, QED 0.34
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)CN)cc2)cc1
InChIKey: HFHQHZDUTBLABI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.64, ALogP 4.72, HBA 4, HBD 4, PSA 113.32, QED 0.34
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCN)c2)cc1
InChIKey: WPYHDPQPDIBIDG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.56, ALogP 3.69, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O
InChIKey: BSHWBXQOGLMFCI-HOTGVXAUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 390.51, ALogP 1.14, HBA 4, HBD 5, PSA 117.08, QED 0.41
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS
InChIKey: ZPZDRZWEVVRHGW-STQMWFEESA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 392.44, ALogP -0.43, HBA 5, HBD 6, PSA 154.38, QED 0.32
Compound (SMILES): CC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O
InChIKey: GTMRZOYMOLBHRL-HOTGVXAUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 404.49, ALogP 0.46, HBA 5, HBD 5, PSA 134.15, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)c(OCC)c1
InChIKey: HLJJIAHWHFVNJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO
InChIKey: FPAGTDZCHLDYCL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.49, ALogP 3.81, HBA 7, HBD 2, PSA 79.99, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC(C)C)c1
InChIKey: CXPKYGRXQJDDNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.56, ALogP 5.48, HBA 6, HBD 1, PSA 59.76, QED 0.52
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: RVSXZFNWIKKCIQ-JCYYIGJDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 100 uM ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 887.13, ALogP -0.65, HBA 13, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cccc(-c2ccncc2)c1)C(N)=O
InChIKey: DYGFSCBDKCOJFV-CKOYEXALSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 100 uM ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 865.1, ALogP 0.31, HBA 10, HBD 13, PSA 351.3, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cccc(-c2ccnc(N)n2)c1)C(N)=O
InChIKey: JMGYGTNBCVNXBS-XWHIBYANSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 100 uM ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 881.1, ALogP -0.71, HBA 12, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cn(-c2ncnc3[nH]cnc23)nn1)C(N)=O
InChIKey: VTDJGOYURXDJNJ-TWJOJJKGSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 100 uM ATP
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 897.06, ALogP -2.5, HBA 15, HBD 14, PSA 423.58, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: MAAJGIGLUACQAJ-DQVPDUJDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 1000 uM ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1511.89
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZENNWRXLFOADLL-FKXYCMAXSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 1000 uM ATP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1640.06
Compound (SMILES): O=C(O)c1nc(-c2ccsc2)nc(O)c1O
InChIKey: MXYHVCGSAGUWGP-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OCC(CO)(CN1CCOCC1)C3=O
InChIKey: AWWKJLYPHDHQCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 359.38, ALogP 0.99, HBA 7, HBD 1, PSA 89.21, QED 0.82
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OCC(CO)(CN1CCCCC1)C3=O
InChIKey: AZZAETOIWLMYBJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 357.41, ALogP 2.14, HBA 6, HBD 1, PSA 79.98, QED 0.85
Compound (SMILES): CCC(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: SUCNRFFYZAMZJS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.75, ALogP 2.74, HBA 6, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: NBFQPNLHASJVCL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 349.8, ALogP 1.94, HBA 7, HBD 0, PSA 82.67, QED 0.55
Compound (SMILES): CCC(F)(F)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: JFONUHWYOVYDJT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 319.29, ALogP 3.13, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): CCCc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: GIRDYWSMAJXGOP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 299.77, ALogP 3.1, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(C3CC3)ncn1-2
InChIKey: FPJZUCHOLOKXEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 297.75, ALogP 3.02, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: FVIWEOUHYRAQKY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCCN)c2)cc1
InChIKey: DOYCYSNAGWSWQR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.59, ALogP 4.08, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)NCC(F)(F)F)cc2)cc1
InChIKey: FREWZNFEVLZFRS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 528.64, ALogP 5.66, HBA 4, HBD 4, PSA 99.33, QED 0.25
Compound (SMILES): CCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: SSAAVJNPBPEEBI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 5615 nM (pChEMBL 5.25)
Descriptors: MW 390.51, ALogP 2.91, HBA 4, HBD 4, PSA 113.32, QED 0.58
Compound (SMILES): CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: GECXHRIVADXJMN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.54, ALogP 3.3, HBA 4, HBD 4, PSA 113.32, QED 0.54
Compound (SMILES): CC(C)NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: SWMCHPDDYLIEBW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.54, ALogP 3.3, HBA 4, HBD 4, PSA 113.32, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CS)C(N)=O
InChIKey: YICYGWDSLUMYDP-XPUUQOCRSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 261.35, ALogP -0.95, HBA 4, HBD 4, PSA 101.29, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CS)C(N)=O
InChIKey: AEMVYPWDJUZBJU-YUMQZZPRSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 275.37, ALogP -0.56, HBA 4, HBD 4, PSA 101.29, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: AHFJGTXTMYINQC-IUCAKERBSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 378.52, ALogP -1.61, HBA 6, HBD 7, PSA 163.19, QED 0.09
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YYKAPLBODOAMOB-RLRPEEDVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris measured for 30 mins using Cbz-Phe-Arg-AMC as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.66, ALogP 5.84, HBA 5, HBD 1, PSA 76.13, QED 0.31
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: INLPLNTVEWQQRU-NGIFANIDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.65, ALogP 5.23, HBA 6, HBD 1, PSA 89.02, QED 0.34
Compound (SMILES): Cc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: ZJQRCBHYKYNYON-UEBLJOKOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.64, ALogP 4.63, HBA 7, HBD 1, PSA 101.91, QED 0.36
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1
InChIKey: YXUCVBFMUXLRDL-AWXSUDRSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.57, ALogP 5.06, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: QUKGHTHKDNHSOX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): c1cncc(-c2n[nH]c(-c3ccncc3)n2)c1
InChIKey: WIHUWTSKKGOEGI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): Cc1cc(-c2nc(-c3ccncc3)n[nH]2)ccn1
InChIKey: AHMUWPVLRBAHNY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 237.27, ALogP 2.24, HBA 4, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccnc(C)c3)n2)ccn1
InChIKey: VTUBKJFCLVZEFR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.29, ALogP 2.55, HBA 4, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2n[nH]c(-c3ccncc3)n2)cn1
InChIKey: GUESUCVXBKMHEM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIKey: WCUAFHYQNZBNRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.97, ALogP 3.74, HBA 7, HBD 2, PSA 110.69, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIKey: FPAJMJGGDZGJPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 536.65, ALogP 5.11, HBA 8, HBD 2, PSA 105.93, QED 0.29
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIKey: NYMPDEKHLLUZPU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 567.71, ALogP 4.74, HBA 9, HBD 1, PSA 102.07, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccccc1Cl)C(F)(F)F
InChIKey: ZLOZBOGSCGGPFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.74, ALogP 3.74, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(Cl)c1)C(F)(F)F
InChIKey: YFYONHYUUJDOCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.74, ALogP 3.74, HBA 4, HBD 2, PSA 71.09, QED 0.88