lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)c1ccccc1OC
InChIKey: LWWIFEXSJWVDBN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccsc2)cc1/C=C/C(=O)NO
InChIKey: VOTZQPIFNXRFJU-ZUVMSYQZSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.36, ALogP 2.5, HBA 5, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(Cl)c2Cl)cc1/C=C/C(=O)NO
InChIKey: SJRKDSXDCPPCQF-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 365.22, ALogP 3.75, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc(F)ccc2F)cc1/C=C/C(=O)NO
InChIKey: RSYCPFPTHWGHMH-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1/C=C/C(=O)NO
InChIKey: KKANROICAVGIFI-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc(F)cc(F)c2)cc1/C=C/C(=O)NO
InChIKey: PJHLOGYGHHFJAO-ZUVMSYQZSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1/C=C/C(=O)NO
InChIKey: MYQUBCDSKQTWSB-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 365.22, ALogP 3.75, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cn1cc(/C=C/C(=O)c2c(F)cccc2F)cc1/C=C/C(=O)NO
InChIKey: HGCOAESDMUAKHV-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 332.31, ALogP 2.72, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)cc1/C=C/C(=O)NO
InChIKey: REUKHKYCPQUSHC-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.76, ALogP 3.23, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc3ccccc3o2)cc1/C=C/C(=O)NO
InChIKey: IUHSUJCHQCVUNV-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.35, ALogP 3.19, HBA 5, HBD 2, PSA 84.47, QED 0.32
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1/C=C/C(=O)NO
InChIKey: LPVOYQFZOICNIL-XIIDOLPRSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.36, ALogP 2.37, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1/C=C/C(=O)NO
InChIKey: JUSNANJJKSQWAE-DDEVBNQJSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 365.22, ALogP 3.75, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cn1cc(/C=C2\CCc3ccccc3C2=O)cc1/C=C/C(=O)NO
InChIKey: NHSWXSIIRMRJSJ-RQADFKIXSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 322.36, ALogP 2.76, HBA 4, HBD 2, PSA 71.33, QED 0.52
Compound (SMILES): Cn1cc(/C=C2\CCCc3ccccc3C2=O)cc1/C=C/C(=O)NO
InChIKey: UNTGEYXCBWKJOM-AKYRVGECSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.39, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1/C=C/C(=O)NO
InChIKey: USZQNGSQWHZMSE-XIIDOLPRSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.36, ALogP 2.21, HBA 6, HBD 2, PSA 89.79, QED 0.37
Compound (SMILES): CC(C)N(CCCCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: SDBSHOSAZVYBRD-NWDGAFQWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.39, ALogP 0.32, HBA 4, HBD 3, PSA 107.1, QED 0.59
Compound (SMILES): CC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: YUKRHGUNODFUCU-WDEREUQCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.37, ALogP 0.42, HBA 4, HBD 3, PSA 124.17, QED 0.58
Compound (SMILES): CC(C)N(CCc1ccccn1)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: JACWYSASPWFQBF-UONOGXRCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.39, ALogP 0.8, HBA 4, HBD 2, PSA 99.76, QED 0.84
Compound (SMILES): CC[C@@H](Cc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ADFWSULWFBYUNS-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 620.87 nM (pChEMBL 6.210000038146973)
Descriptors: MW 346.43, ALogP 1.64, HBA 4, HBD 3, PSA 101.65, QED 0.7
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
InChIKey: MIURWHKJMYMLCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: MST1/MST2 Biochemical LanthaScreen Eu Kinase Binding Assay: MST1 and MST2 biochemical LanthaScreen Eu Kinase Binding Assay was based on the binding and displacement of kinase tracer to the kinase of interest. Compounds in 1000×DMSO stock solution was dispensed using automated dispensing system (Labcyte) to 384 well Corning Microplate at 15 nL, 5 uL of Kinase buffer A was added to each well. Plates were shaken and incubated for 1 min to ensure well dissolution of compounds. Kinase/Antibody mixture was added at a final concentration of 5 nM and 2 nM and kinase tracer 222 solution at a final concentration of 100 nM in a total volume of 20 uL. Plates were incubated for 1.5 hrs in dark at room temperature and assay plates were scanned on Envision plate reader with excitation: 340 nM and kinase Tracer Emission at 665 nM.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.07, ALogP 6.16, HBA 8, HBD 2, PSA 112.4, QED 0.21
Compound (SMILES): CC(C)N(CCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: HMIIBNQIZSBHLN-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.33, ALogP -0.46, HBA 4, HBD 3, PSA 107.1, QED 0.63
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1c(Cl)ccc(F)c1Cl
InChIKey: SZSQAKDNRSCZOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436.32, ALogP 4.48, HBA 6, HBD 2, PSA 77.99, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 by cellular assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OS(=O)(=O)O)=C1c1ccc(O)cc1
InChIKey: QRQVCSIFYBTLJW-XMMPIXPASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.51, ALogP 2.85, HBA 9, HBD 3, PSA 156.66, QED 0.28
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: LPRLDRXGWKXRMQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Decrease in ALK phosphorylation in human Karpas299 cells after 4 hrs
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): O=C(O)C(=O)N(Cc1ccccc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: WNKXCIKOFQIYLW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 415.37, ALogP 4.87, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIKey: OAPYCPXMCXWPHI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.2, ALogP 1.23, HBA 6, HBD 1, PSA 110.77, QED 0.61
Compound (SMILES): N#Cc1cnn(-c2ccc(C(F)(F)F)cc2)c1N
InChIKey: ISQATKUECWOPHT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.2, ALogP 2.34, HBA 4, HBD 1, PSA 67.63, QED 0.85
Compound (SMILES): N#Cc1cnn(-c2ccc(Cl)cc2)c1N
InChIKey: WIWSALMJHPGFDY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.65, ALogP 1.98, HBA 4, HBD 1, PSA 67.63, QED 0.8
Compound (SMILES): COC(=O)CNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1
InChIKey: ARJKROLORHIPDC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 37920 nM (pChEMBL 4.420000076293945)
Descriptors: MW 299.29, ALogP 0.23, HBA 7, HBD 2, PSA 123.03, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc3c(N)ncnc32)cc1
InChIKey: HMFJTCIVXMZQIC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 225.25, ALogP 1.71, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COc1ccc(-n2ncc3c(N)ncnc32)cc1
InChIKey: TWRVJKDDEYQGIB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 241.25, ALogP 1.41, HBA 6, HBD 1, PSA 78.85, QED 0.73
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccc(C(=O)O)cc1
InChIKey: SWCHLBSYGRBBMJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 80970 nM (pChEMBL 4.090000152587891)
Descriptors: MW 255.24, ALogP 1.1, HBA 6, HBD 2, PSA 106.92, QED 0.71
Compound (SMILES): CNc1nc(C)nc2c(Cc3ccccc3)cnn12
InChIKey: OZCTVQUQPAUSRZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine aorta PDE2 in presence of cGMP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 253.31, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C(O)C(=O)N(Cc1cccc(C(F)(F)F)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SRMCCUJFUUQXDZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 483.36, ALogP 5.89, HBA 3, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: DLGUITNPVRTWQC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 551.36, ALogP 6.91, HBA 3, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): N#Cc1ccc(-n2ncc3c(N)ncnc32)cc1
InChIKey: OGULXNRFYCLBIL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 236.24, ALogP 1.27, HBA 6, HBD 1, PSA 93.41, QED 0.69
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccc([N+](=O)[O-])cc1
InChIKey: NFVAFEQWWNNKLX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.23, ALogP 1.31, HBA 7, HBD 1, PSA 112.76, QED 0.55
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccc(C(F)(F)F)cc1
InChIKey: MYECSPHUVIVQPI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 279.23, ALogP 2.42, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): COC(=O)CNC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1
InChIKey: LUYFJZMXYPTBJD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.32, ALogP 0.3, HBA 8, HBD 2, PSA 125.02, QED 0.66
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Nc2c(C#N)cnn2-c2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LQTVGCPGCMMYRC-WKKMNAASSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.5, ALogP 0.94, HBA 14, HBD 2, PSA 205.37, QED 0.32
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Nc2ncnc3c2cnn3-c2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UIOMIHJAKXIPAX-YPHVFAKOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 585.53, ALogP 1.01, HBA 15, HBD 2, PSA 207.36, QED 0.27
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VESSWANKWPBLNU-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 580.89, ALogP 5.8, HBA 4, HBD 2, PSA 103.78, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C(=O)O)cc2)cc1
InChIKey: MVHBPVBPUSMSRL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 576.47, ALogP 5.15, HBA 5, HBD 2, PSA 113.01, QED 0.3
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIKey: IQFZWMRKIZLXPC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 582.43, ALogP 5.42, HBA 4, HBD 2, PSA 103.78, QED 0.3
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: UZFPPTIUWVNMKP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 630.44, ALogP 6.04, HBA 5, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIKey: SBTFIMVNOOOWIT-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 630.44, ALogP 6.04, HBA 5, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): CN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JETANXIEFSEORA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 644.47, ALogP 6.07, HBA 5, HBD 1, PSA 104.22, QED 0.25
Compound (SMILES): CCCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WFUXLHRKQWIWAZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 672.52, ALogP 6.85, HBA 5, HBD 1, PSA 104.22, QED 0.2
Compound (SMILES): CCCCCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: AQCOSFUCZWKFET-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 700.58, ALogP 7.63, HBA 5, HBD 1, PSA 104.22, QED 0.13
Compound (SMILES): C=CCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: DJYMMHHDFSZBNG-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 670.51, ALogP 6.62, HBA 5, HBD 1, PSA 104.22, QED 0.16
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MLYIGNZKAMFNFD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 720.57, ALogP 7.64, HBA 5, HBD 1, PSA 104.22, QED 0.14
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HROKVLPHZVEVSP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 804.56, ALogP 8.53, HBA 6, HBD 1, PSA 113.45, QED 0.13
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KJSVTVPFNQUPKJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 614.44, ALogP 6.16, HBA 4, HBD 2, PSA 103.78, QED 0.26
Compound (SMILES): CN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XXQHCFYNBPGIMZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 628.47, ALogP 6.19, HBA 4, HBD 1, PSA 94.99, QED 0.26
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: AHFQIMQJZDUDGS-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 614.44, ALogP 6.16, HBA 4, HBD 2, PSA 103.78, QED 0.26
Compound (SMILES): C=CCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: VKWYYBBRRIMILP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 654.51, ALogP 6.74, HBA 4, HBD 1, PSA 94.99, QED 0.17
Compound (SMILES): O=C(O)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: YRDRXVABNYZNNW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 772.56, ALogP 8.78, HBA 4, HBD 1, PSA 94.99, QED 0.14
Compound (SMILES): CN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WWFCEMAWOOLXOQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 696.47, ALogP 7.2, HBA 4, HBD 1, PSA 94.99, QED 0.22
Compound (SMILES): CCCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LREXPYFOIVEFBG-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 724.52, ALogP 7.98, HBA 4, HBD 1, PSA 94.99, QED 0.19
Compound (SMILES): C=CCN(c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LQWZTLZJDMVYAP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 by chromogenic assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 722.5, ALogP 7.76, HBA 4, HBD 1, PSA 94.99, QED 0.15
Compound (SMILES): c1cc(-c2cccs2)nc(-c2cccs2)c1
InChIKey: LCLYDMCIQMLZFX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.36, ALogP 4.54, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): [O-][S+]1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1
InChIKey: ZCFDZGVJJBUOOF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.38, ALogP -4.58, HBA 9, HBD 8, PSA 184.9, QED 0.2
Compound (SMILES): CCN(CC)CCOc1cccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)c1
InChIKey: VQZOFFVCEALYHF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(O)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: DMJCWMNMPJOWMW-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.44, ALogP 2.09, HBA 5, HBD 5, PSA 116.48, QED 0.57
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2F)cc1C(=O)N[C@H]1CCCNC1
InChIKey: ZYITZPCUXXBBIN-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: QMTYJSSGHPNPDY-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: OCLKNWCGOVQNMO-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=S)N/N=C/c1ccc2no[n+]([O-])c2c1
InChIKey: UKBCXWZEOOKADG-ONNFQVAWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.24, ALogP -0.37, HBA 5, HBD 2, PSA 103.38, QED 0.32
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc2no[n+]([O-])c2c1
InChIKey: ROCZIGTUBZCHSL-NTUHNPAUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.31, ALogP 0.45, HBA 5, HBD 2, PSA 89.39, QED 0.28
Compound (SMILES): [O-][n+]1onc2ccc(/C=N/NC(=S)Nc3ccccc3)cc21
InChIKey: LDGJWESGRMFAAG-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 313.34, ALogP 1.78, HBA 5, HBD 2, PSA 89.39, QED 0.33
Compound (SMILES): NC(=O)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIKey: SFKDNGIGLSRIIU-CAOOACKPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.3, ALogP 1.04, HBA 6, HBD 2, PSA 129.68, QED 0.41
Compound (SMILES): CCNC(=O)N(C)CC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: BNTZMVGQEVCLQG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 541.57, ALogP 4.8, HBA 5, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): CNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIKey: XWCLMDCPZBMSBY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 506.53, ALogP 5.49, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CNC(C)C)cc2)CC3)cc1
InChIKey: UYARATGFXGJSJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.58, ALogP 6.27, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(Cl)cc3)cc2)ccc1C(=O)O
InChIKey: IPWOIVBUCSDYFW-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 453.97, ALogP 5.36, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(F)c3)cc2)ccc1C(=O)O
InChIKey: AQZDSTWRVHDELC-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 437.51, ALogP 4.84, HBA 4, HBD 3, PSA 78.79, QED 0.4
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(O)c3)cc2)ccc1C(=O)O
InChIKey: ZZHQCHNBDNTJMG-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 435.52, ALogP 4.41, HBA 5, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2F)cc1
InChIKey: YBQDOWVBHURDIK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.44, ALogP 3.82, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2cccc(F)c2)cc1
InChIKey: SWRJCYMUBSCSRE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.44, ALogP 3.82, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cc2)cc1
InChIKey: AQQKEFJPLRCHQX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.44, ALogP 3.82, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2Cl)cc1
InChIKey: SVUPKEISYGGBGN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.9, ALogP 4.33, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2cccc(Cl)c2)cc1
InChIKey: AVEOUUKYCPBIQO-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.9, ALogP 4.33, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): CC(C)NC(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: CCBGUQREWCXYKL-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.54, ALogP 3.78, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: CWGBGDPQPQTQBG-XUZZJYLKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.58, ALogP 4.31, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: IBVHHWGLHMFPKH-PZJWPPBQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.51, ALogP 3.34, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(N1CCOCC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: LOACPKRUHJBSKN-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.55, ALogP 3.11, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: YITYYVMGNRMBSO-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.52, ALogP 2.62, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1ccccc1Cl)C(=O)O
InChIKey: PJNADQRRHLSFDN-SFHVURJKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.85, ALogP 3.79, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Oc1ccccc1Cl)C(=O)O
InChIKey: HRJGCMQHQMQCDZ-KRWDZBQOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 456.84, ALogP 3.76, HBA 5, HBD 4, PSA 142.03, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(C)c2C1
InChIKey: KMJHOPHIQOKJAB-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN(c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: IDIDEYRZOFOYLT-NSGJQZOKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.64, ALogP 6.43, HBA 5, HBD 1, PSA 122.12, QED 0.12
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1
InChIKey: WZRCQWQRFZITDX-CQSZACIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity at beta2 adrenergic receptor in rat L6 cell lysate assessed as increase in intracellular 2-deoxyglucose uptake preincubated for 4 hrs followed by 2-deoxyglucose addition measured after 20 mins by fluorescence-based enzymatic assay relative to control
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.32, ALogP 2.23, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1
InChIKey: WZRCQWQRFZITDX-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity at beta2 adrenergic receptor in rat L6 cell lysate assessed as increase in intracellular 2-deoxyglucose uptake preincubated for 4 hrs followed by 2-deoxyglucose addition measured after 20 mins by fluorescence-based enzymatic assay relative to control
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.32, ALogP 2.23, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UPEOODADRHGIFQ-OGAWKEOBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 836.99, ALogP 3.3, HBA 9, HBD 8, PSA 248.94, QED 0.07
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2C(=O)O)c1
InChIKey: YBYTVJPRGHOHDZ-NSOVKSMOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 572.66, ALogP 3.52, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: LNXGXUXEWRYUPG-JDXGNMNLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 586.69, ALogP 3.45, HBA 6, HBD 5, PSA 162.06, QED 0.23
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2C(=O)O)c1
InChIKey: DAPDWHJNYDDYTO-VMPREFPWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.69, ALogP 4.06, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: WHIURHWGVIUMOD-KYJUHHDHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 600.72, ALogP 3.99, HBA 6, HBD 5, PSA 162.06, QED 0.2
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccccc2C(=O)O)c1
InChIKey: BBNDCQRGQPKCMU-KYJUHHDHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 602.73, ALogP 4.6, HBA 6, HBD 6, PSA 170.85, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: CCNODNAVGZNWLA-CONSDPRKSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 616.76, ALogP 4.53, HBA 6, HBD 6, PSA 170.85, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)NCc1ccccc1C(=O)O
InChIKey: BYFLMWCNPHKMKZ-YMUMJAELSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 588.71, ALogP 4.06, HBA 6, HBD 6, PSA 170.85, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)NCc1ccccc1CC(=O)O
InChIKey: QYODAZQUNPNFRP-VHOLSGDPSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 602.73, ALogP 3.99, HBA 6, HBD 6, PSA 170.85, QED 0.16
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2C(=O)O)[C@H](C)CC)c1
InChIKey: SPOSHEPUWKQRMB-RIGQTMPJSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 602.73, ALogP 4.6, HBA 6, HBD 6, PSA 170.85, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2CC(=O)O)[C@H](C)CC)c1
InChIKey: SPPINDVOIFWTKM-UBUDTRSQSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 616.76, ALogP 4.53, HBA 6, HBD 6, PSA 170.85, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(N)cc(Cc2ccc(O)cc2)c1)C(=O)NCc1ccccc1CC(=O)O
InChIKey: ICAOSNPQNLVFDW-CLYVBNDRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 503.6, ALogP 3.65, HBA 5, HBD 5, PSA 141.75, QED 0.25
Compound (SMILES): Cc1cnc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: VKHRKRHXPXOULC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.46, ALogP 2.08, HBA 10, HBD 1, PSA 116.19, QED 0.47
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ncc(C4CC4)cc3C2)c2nc(-c3ccco3)nn12
InChIKey: RBQLDUMEVCNBFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 441.5, ALogP 2.65, HBA 10, HBD 1, PSA 116.19, QED 0.44
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ncc(Br)cc3C2)c2nc(-c3ccco3)nn12
InChIKey: YHFOKFNTOSKBLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.33, ALogP 2.53, HBA 10, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): COCCOc1cnc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: WTVGRQMKZKEDRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 475.51, ALogP 1.79, HBA 12, HBD 1, PSA 134.65, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C)C(N)=O
InChIKey: RKSPAGPRMDSVCQ-QQFWJEKMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 738.95, ALogP 2.18, HBA 8, HBD 6, PSA 200.03, QED 0.16
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](N)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1
InChIKey: OIEMGASMKFTAFB-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 637.85, ALogP 2.51, HBA 7, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: GKUGZHJDSRCEKG-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 331.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 639.86, ALogP 2.76, HBA 7, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: PITLJSCJQDTWGC-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 protease L40I mutant by fluorimetric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 653.89, ALogP 3.15, HBA 7, HBD 5, PSA 153.86, QED 0.25
Compound (SMILES): CC(C)C(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: XTWLQNQBRIPIED-SJMBPGMMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 653.89, ALogP 3.15, HBA 7, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): CC(NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C)C(C)(C)C
InChIKey: RPTQNDJJLCIOJR-SJMBPGMMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 667.92, ALogP 3.54, HBA 7, HBD 5, PSA 153.86, QED 0.25