lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2cccnc2)no1
InChIKey: OGMBKJCSYTUQFC-DKXPKDADSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccn2)no1
InChIKey: ZBEFUSRQZRYVKA-LAYTVVDLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-ZRPHXERHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FRDOPYUUNJUZKI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 543.69, ALogP 4.65, HBA 9, HBD 1, PSA 103.13, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F
InChIKey: IEMOENSJCRZHOW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.02, ALogP 4.14, HBA 8, HBD 2, PSA 119.92, QED 0.43
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl
InChIKey: HXNRUSVXJFFABV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 5.61, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC
InChIKey: STGHOEAVSSPORB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 540.65, ALogP 3.85, HBA 10, HBD 2, PSA 123.75, QED 0.31
Compound (SMILES): Cc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: JXSVJEKTMZHWFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.32, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: YNIHZRKWZCFFTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.32, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: WSKYPJGASMQVQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.35, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): CCc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: QLTCWWAGNSYHAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.35, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): CCc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: YVHLXYXUEUOZHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.35, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): COc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: DZCQFLHWKICSAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.32, ALogP 3.1, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: PVBWXOPKUUTANH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H]1CCCC[C@@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-MUVXKPORSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIKey: FABHJNZNOHUOSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp technique
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.52, ALogP 3.94, HBA 7, HBD 2, PSA 102.85, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl
InChIKey: DDDLCIAZEXUUFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of SST14 from human recombinant SST1 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.96, ALogP 5.05, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of SST14 from human recombinant SST1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F
InChIKey: GPUPSEARQVSUKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of SST14 from human recombinant SST1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 4.54, HBA 7, HBD 2, PSA 97.06, QED 0.48
Compound (SMILES): COc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: AVACRGXQKYUNIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.32, ALogP 3.1, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): COc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: GDUSIQDNSPJJLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.32, ALogP 3.1, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccccc1
InChIKey: QOJPQADRTOBBQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 263.32, ALogP 2.2, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccccc1Cl
InChIKey: YFULQFFHNIVGPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.77, ALogP 2.85, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1cccc(Cl)c1
InChIKey: VHVRQMAMHSTXLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 297.77, ALogP 2.85, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccc(Cl)cc1
InChIKey: JIWYVCWNXNRMFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 297.77, ALogP 2.85, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1cccc(Br)c1
InChIKey: QROHRQYUKYLARD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 342.22, ALogP 2.96, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccc(Br)cc1
InChIKey: HIYLHOMIZRMDED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.22, ALogP 2.96, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccccc1Nc1cnccc1NS(C)(=O)=O
InChIKey: BZLAZSCSSCESCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 277.35, ALogP 2.51, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1cccc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: HHVZVZROMKWNAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.35, ALogP 2.51, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1
InChIKey: QUVHDJSZHHKWSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.35, ALogP 2.51, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCc1ccccc1Nc1cnccc1NS(C)(=O)=O
InChIKey: TWEXZJQAVDRTRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCc1cccc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: ZLLFDDWDIHEBRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1
InChIKey: NSJUWRLCXVJHGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 291.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIKey: XKLUUIKSEPOBCP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.63, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(CC2CCOC2)CC3)cc1
InChIKey: VXQFXXSVHLFFQD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.63, ALogP 4.27, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using lipid PIP2 as substrate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: LLJUUCOIBTZXIJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.58, ALogP 2.91, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PAQGKQJWHLLQLF-OCPYPIDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 676.8, ALogP 5.14, HBA 11, HBD 7, PSA 203.44, QED 0.06
Compound (SMILES): COc1ccccc1Nc1cnccc1NS(C)(=O)=O
InChIKey: PUTRHUICKBWDCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.35, ALogP 2.21, HBA 5, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): COc1cccc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: PVNZBHXFSZYCEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.35, ALogP 2.21, HBA 5, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): COc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1
InChIKey: OQMQZCNXFUWGMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 21610 nM (pChEMBL 4.670000076293945)
Descriptors: MW 293.35, ALogP 2.21, HBA 5, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1NC1CCCC1)C(F)(F)F
InChIKey: OOKKNKJSQBQKDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.31, ALogP 2.7, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccncc1NC1CCCC1
InChIKey: CIWATJKMNLQEKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 1.81, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccc(NC(C)=O)c2)CC3)cc1
InChIKey: JWVAOOHPEPQNQV-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.68, ALogP 5.39, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccs2)CC3)cc1
InChIKey: NCLAAFBKONZYBL-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.66, ALogP 5.49, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccccc12
InChIKey: CPQRFZBWMKEHSA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.71, ALogP 3.24, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccncc1NC1CCCCCC1)C(F)(F)F
InChIKey: PEIXSXDMECGKSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.37, ALogP 3.48, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=S(=O)(CCC(F)(F)F)Nc1ccncc1Nc1ccccc1
InChIKey: QAXARFDIAFRRRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.35, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2ccc(NC(C)=O)s2)CC3)cc1
InChIKey: UOAUSRFWBALLMN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.71, ALogP 5.45, HBA 5, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc[nH]2)CC3)cc1
InChIKey: MXDURFRQXNZIEX-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2[nH]cnc2C)CC3)cc1
InChIKey: APDFBNVDTYKUDI-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.62, ALogP 4.46, HBA 4, HBD 2, PSA 78.09, QED 0.53
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc(C)[nH]2)CC3)cc1
InChIKey: IEWQTFGFLPFFRK-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.62, ALogP 4.46, HBA 4, HBD 2, PSA 78.09, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RMBHIVQOFNFWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: KBFYDAGNYWSKLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.69, ALogP 3.08, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity to rat GABRA5,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA5) new assay type
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: DOBACNIZOIMDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC
InChIKey: RCVQHRFUQUDKCO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: PLCWSMXIZXVZJL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.62
Compound (SMILES): CCOc1cc(CN2CCC(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: VBCQLYSVHVOFPI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 4.55, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CCOc1cc(NC2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: AETYXCWWYJOPNZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 5.54, HBA 6, HBD 2, PSA 55.41, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2
InChIKey: JSMNLZMOYUANDZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.47, ALogP 2.16, HBA 4, HBD 2, PSA 78.09, QED 0.87
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2
InChIKey: KEFIIBVZFPRZIW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.52, ALogP 2.95, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: DRIFJIZBEOCUBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.5, ALogP 2.68, HBA 5, HBD 2, PSA 101.88, QED 0.68
Compound (SMILES): COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O
InChIKey: TVTOSNJQUDDNPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.43, ALogP 3.44, HBA 7, HBD 2, PSA 79.74, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)cc1
InChIKey: JMNXFCIFXVHPEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.54, ALogP 3.85, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)cc1
InChIKey: YATMAUBCVFJJHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.57, ALogP 4.24, HBA 6, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: HKMQCDWYQWFDPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.54, ALogP 3.09, HBA 7, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): CCOc1cc(NC2CCC(NCc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: IEFUXYCUDWQTPN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 5.22, HBA 6, HBD 2, PSA 55.41, QED 0.53
Compound (SMILES): CCOc1cc(N2CCN(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: SYBKDFAGCDIJKV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CCOc1cc(NCc2cccc(Nc3nc4ccccc4s3)c2)ccc1OC
InChIKey: CUVVFQXOZYCYQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 6.06, HBA 6, HBD 2, PSA 55.41, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC
InChIKey: KHIPONGBEAENSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.99, ALogP 5.43, HBA 6, HBD 1, PSA 46.62, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4s3)CC2)ccc1OC
InChIKey: SUTRIXISORYJFX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 4.18, HBA 7, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(Cl)cc1
InChIKey: FZJXQKUIUQXCDR-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.93, ALogP 3.46, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl
InChIKey: CZZLANJHXIERAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.96, ALogP 3.77, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: GHHKXCCOHHVPRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.57, ALogP 3.6, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1.[Cl-]
InChIKey: GDECEASHMSFVQR-GYZMTDKTSA-N
Target: Laccase (SINGLE PROTEIN), Trametes versicolor
UniProt: O94222
Assay: Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 200 uM dopamine as substrate preincubated for 30 mins before substrate addition
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 788.2, ALogP 7.37, HBA 9, HBD 4, PSA 144.18, QED 0.04
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)cc1
InChIKey: SVDIZPBCTLXSOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.57, ALogP 3.22, HBA 7, HBD 3, PSA 107.45, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: SQBKHFJXBMLBCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 3.09, HBA 7, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCC(O)CC4)cc3)n2)cc1
InChIKey: MLIKCBALQRTPFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 453.57, ALogP 3.22, HBA 7, HBD 3, PSA 107.45, QED 0.5
Compound (SMILES): CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1
InChIKey: FACHOPIRQYUOES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.58, ALogP 3.01, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC
InChIKey: RENLCUQBJBLKNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 4.97, HBA 6, HBD 1, PSA 59.76, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC
InChIKey: KLQBJPKPQBLAOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.6, ALogP 4.11, HBA 8, HBD 1, PSA 93.9, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC
InChIKey: VJSJPWFDQKGSJE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4.22, HBA 8, HBD 1, PSA 102.9, QED 0.42
Compound (SMILES): N#C/N=C(\NCCCc1ccccc1)NCCCc1c[nH]cn1
InChIKey: AKRPXDOXNZCPCY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 310.4, ALogP 1.99, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc2O1
InChIKey: LETHZUWMSLKXIX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.61, ALogP 3.91, HBA 5, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21
InChIKey: ZYVXMBZAPDQCJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.57, ALogP 2.64, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)cc2)CC1
InChIKey: RISBISCHGLDTQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.58, ALogP 3.01, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1
InChIKey: NPIJYPKOHBKMAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.61, ALogP 2.49, HBA 8, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DRZIYEHEFJCBRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.51, ALogP 3.1, HBA 7, HBD 2, PSA 96.45, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)cc1
InChIKey: SNCROWOTWGUING-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 439.54, ALogP 3.22, HBA 7, HBD 3, PSA 107.45, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [125I]Iodoclonidine from alpha-2C adrenergic receptor at 10 uM by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC
InChIKey: YMMLLSRPFOPFHZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.47, ALogP 5.21, HBA 7, HBD 1, PSA 68.99, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC
InChIKey: XOEOXYIMADHJLD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.27, HBA 7, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1OC
InChIKey: RMRBRTBXJMVAPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.56, HBA 8, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): N#C/N=C(/NCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: AAOBJKVPHPJNIH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.45, ALogP 2.15, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#CCNC(=O)c1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: DKSMHPPLVBSAQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: FGDRZTODQLVQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#CCNCc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: MJIQGRRGRNUPCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 3.34, HBA 7, HBD 2, PSA 86.1, QED 0.46
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RFPTXMLFYMYJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1
InChIKey: LXKHVQYMYLBFCC-UZLBHIALSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Immunoblotting: Protein concentrations were measured using the Micro BCA Protein Assay Kit (Pierce/Thermo Scientific, IL). Sample buffer was mixed with 5-25 μg (G-samples) or 30 μg (NaCl and SDS samples) of the protein lysate, denatured at 96° C. for 10 min, and run on 1.5 mm 4-12% Bis-Tris gradient gels (Nupage, Invitrogen, CA), with MOPS SDS running buffer until the 37 kDa protein marker reached the bottom of the gel. All protein extracts were loaded blinded to group.SDS-PAGE and immunoblotting was performed as described in the Criterion BioRad protocol, using polyvinylidene fluoride (PVDF) membranes (GE Healthcare Life Sciences, Uppsala, Sweden). Blots were developed using the ECL Plus Western Blotting Detection System (GE Healthcare) and visualized in the Las-4000 mini from Fujifilm (Japan). Before reprobing, stripping was performed using the Restore Western Blot Stripping Buffer (21059, Thermo Scientific, IL).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.94, ALogP 4.36, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC
InChIKey: GWSJPOPJXLJSLF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 495, ALogP 3.61, HBA 8, HBD 2, PSA 119.92, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4o3)CC2)ccc1OC
InChIKey: IBCKNQJBULJTIJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccncc4o3)CC2)ccc1OC
InChIKey: ASUPXZZZUXUWIR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ncccc4o3)CC2)ccc1OC
InChIKey: ZQXUOWFYPAHSFN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4[nH]3)CC2)ccc1OC
InChIKey: MSZPPOFTOFRJJR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.05, HBA 5, HBD 2, PSA 62.41, QED 0.65
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9 cells
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(N2CCOCC2)nc1
InChIKey: JHFOAJJQKIXOJU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.51, ALogP 1.58, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccccc1
InChIKey: ICKFLQAGATZMFM-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.41, ALogP 2.35, HBA 3, HBD 1, PSA 46.17, QED 0.95
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of radiolabeled 1-anilinonaphthalene 8-sulfonic acid from AFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometry
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PDPLYQGIOLHNRW-LEEJNGLHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 786.93, ALogP 1.41, HBA 9, HBD 7, PSA 240.15, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HBTKHGJMLKXJGS-XZUOCMGYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 796.97, ALogP 2.69, HBA 8, HBD 6, PSA 211.47, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: QDRSFSCJGCLRQY-JEJWZYELSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 795.94, ALogP 2.3, HBA 8, HBD 8, PSA 236.05, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: IRVWFEPKJPEGIM-KBCQHTJQSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 756.9, ALogP 1.82, HBA 8, HBD 7, PSA 220.26, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: HQEOEKZNWMXPAE-UQWHTAPSSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 770.93, ALogP 2.06, HBA 8, HBD 7, PSA 220.26, QED 0.1