lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: NMTWOIHJEUFUHN-WWPDZBOWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 454.64, ALogP 4.73, HBA 4, HBD 2, PSA 78.76, QED 0.51
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1
InChIKey: LLVIHIGNWJROAZ-PHSANKKPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.53, ALogP 4.43, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2Cc3cccnc3[C@@H](O)C2)CC1
InChIKey: RZKJERNIDGJRAZ-UTKZUKDTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.48, ALogP 3.87, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: FFMXJAAJTIMRRO-WGSAOQKQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human GCGR expressed in CHO cells assessed as glucagon-induced cAMP accumulation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 555.51, ALogP 6.26, HBA 7, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(OC(F)(F)F)cc2)nc2ccccc21
InChIKey: VXTYNEMWNNCRQD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.46, ALogP 4.58, HBA 8, HBD 2, PSA 113.85, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCC3)c2cc1OC
InChIKey: URRORBHEQPOYJW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.6, ALogP 4.46, HBA 7, HBD 1, PSA 62.75, QED 0.71
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: HDONDRKCXFRHQQ-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human recombinant 6His-tagged USP7 using Ub-Rh110 as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by fluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.33, ALogP 3.4, HBA 4, HBD 0, PSA 64.35, QED 0.75
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccc2)cc1
InChIKey: ZSZXDQXOVMIMGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 4766 nM (pChEMBL 5.320000171661377)
Descriptors: MW 441.58, ALogP 5.56, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccn2)cc1
InChIKey: DAGWUGPURSGWDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccncc2)cc1
InChIKey: PLTOQNPGQJAWKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2cc[n+]([O-])cc2)cc1
InChIKey: GXCDURDYHKYIFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.56, ALogP 4.19, HBA 5, HBD 0, PSA 74.3, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCCC1=O
InChIKey: LDKMCWBBIXSNIR-JTQLQIEISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 374.37, ALogP 0.37, HBA 6, HBD 1, PSA 97.35, QED 0.82
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(Cl)c3)cc1OC2(C)C
InChIKey: SGEQUQLIALDVCQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 396.96, ALogP 6.98, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(Br)cc3)cc1OC2(C)C
InChIKey: DABMUZCRXIBQMU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.41, ALogP 7.09, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(Br)c3)cc1OC2(C)C
InChIKey: HJVPRKXONIWSBC-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 441.41, ALogP 7.09, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccs3)cc1OC2(C)C
InChIKey: HBOZOOYIOXJZFX-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 368.54, ALogP 6.39, HBA 3, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21
InChIKey: SISXVOYCUPLCDX-QRWLVFNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.37, ALogP 5.25, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3ccccc3Cl)CC2)CCc2cccnc21
InChIKey: LEEXRKTXTQAPQU-IERDGZPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.92, ALogP 4.6, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: QVMYFGSETVJBSQ-NQIIRXRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.49, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.86
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3ccccc3)CC2)CCc2cccnc21
InChIKey: XNOGDHYDNAIZRZ-UTKZUKDTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.48, ALogP 3.95, HBA 3, HBD 1, PSA 36.36, QED 0.86
Compound (SMILES): CC1(c2ccccc2)CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: YKLQISOTHKATHJ-NQIIRXRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.51, ALogP 4.12, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: ODDRNPBPMNSRPS-TZBSWOFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.65, ALogP 4.36, HBA 6, HBD 3, PSA 107.69, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: YBDCCURZNSZBBO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.63, ALogP 4.85, HBA 7, HBD 1, PSA 62.75, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCCC3)c2cc1OC
InChIKey: XUSVOQSQOGMSKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C/c2c(C)cccc2C)cc1
InChIKey: KIHQVERTLRHJED-WUKNDPDISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 515.64, ALogP 7.75, HBA 6, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C\c2c(C)cccc2C)cc1
InChIKey: KIHQVERTLRHJED-MSUUIHNZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.64, ALogP 7.75, HBA 6, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C/c2ccccc2)cc1
InChIKey: IQPVVCXHSILADO-WUKNDPDISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.59, ALogP 7.13, HBA 6, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C\c2ccccc2)cc1
InChIKey: IQPVVCXHSILADO-MSUUIHNZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.59, ALogP 7.13, HBA 6, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: DJTINRHPPGAPLD-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.44, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: DIHDXOLSPSSBPF-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 457.34, ALogP 4.41, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIKey: JEDIOERZFNMBAO-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 394.9, ALogP 4.16, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Br)c2)C(=O)O1
InChIKey: GBNWUXWRPWEVDL-CXUHLZMHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 457.34, ALogP 4.41, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BANOAHCDQRCVAB-KZNIJNHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZHFMVVUVCALAMY-QMKXCQHVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 4.5
Measurement: Ki = 21470 nM (pChEMBL 4.670000076293945)
Descriptors: MW 177.16, ALogP -2.87, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(CCCS(=O)(=O)c1ccc2ccccc2c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: UJKOLEFKHCUWEI-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 504.7, ALogP 5.57, HBA 4, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): O=C(C[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OMBFPRQRIAYGQW-LITSAYRRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(C[C@@H](O)CS(=O)(=O)c1ccc2ccccc2c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: OMBFPRQRIAYGQW-GGXMVOPNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YWXDLWUBXXXTCS-JCYYIGJDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 542.74, ALogP 3.66, HBA 6, HBD 3, PSA 106.94, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: AUYNVHXIPJGKEV-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.52, ALogP 3.67, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NPGZSUFBJBAYBE-TZBSWOFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 555.52, ALogP 3.67, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)c1no[n+]([O-])c1-c1ccccc1
InChIKey: FSTIOGUUUMQBCU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.31, ALogP 1.81, HBA 5, HBD 0, PSA 87.11, QED 0.69
Compound (SMILES): CC(C)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIKey: JCLIKRXALDKJJT-QPEQYQDCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.34, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IDGXIXSKISLYAC-WNTKNEGGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.69, ALogP 5.27, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CCC(C(=O)OCC1(CO)C/C(=C\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1)c1ccccc1
InChIKey: DFDDDCZGBUUETF-LFVJCYFKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 524.54, ALogP 6.17, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccncc3)C(=O)O2)cc1
InChIKey: WMHJQZNDOYVBOS-MHWRWJLKSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccncc3)C(=O)O2)cc1
InChIKey: WMHJQZNDOYVBOS-YBEGLDIGSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: WLOFBQGIOLFGEO-LDADJPATSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: REQFZZLUXMZZNX-WOJGMQOQSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.49, ALogP 3.39, HBA 6, HBD 1, PSA 85.72, QED 0.51
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: ADNDQUKOVGKCGQ-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 441.57, ALogP 4.49, HBA 6, HBD 1, PSA 77.76, QED 0.46
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: COBJXRZGVAGZLH-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.38, ALogP 2.52, HBA 8, HBD 1, PSA 125.2, QED 0.32
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCOCC1
InChIKey: SLSKQRHMOPTNAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.26, ALogP 1.27, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-MHZLTWQESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: OIQWAEIGTZYWRX-CTUHWIOQSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 631.61, ALogP 6.54, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: OIQWAEIGTZYWRX-IGKWTDBASA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 631.61, ALogP 6.54, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): CC(C)(C)Cn1c(CN2CCC3(CC2)NC(=O)NC3=O)cc2cnc(C#N)nc21
InChIKey: WEJPGRNAOBYGOM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIKey: UKJMYPORNSQINW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@@H](O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QMHWRURODDSCKN-WDYNHAJCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QMHWRURODDSCKN-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.7, ALogP 4.54, HBA 5, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): CO[C@@H](CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ULBOCIQTIXJDLB-BHBYDHKZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.72, ALogP 5.2, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: KCXYCCAYSVRIQM-LFIBNONCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: NWJCYPGKSMWHKD-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3cccnc3)C(=O)O2)cc1
InChIKey: NWJCYPGKSMWHKD-YVLHZVERSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccncc3)C(=O)O2)cc1
InChIKey: PUONMCPYNHSWMF-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C/c3ccncc3)C(=O)O2)cc1
InChIKey: PUONMCPYNHSWMF-BOPFTXTBSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccc4ccccc4n3)C(=O)O2)cc1
InChIKey: WLOFBQGIOLFGEO-PDGQHHTCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: XCTMFFFQXPQMOD-YBFXNURJSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3cnc4ccccc4c3)C(=O)O2)cc1
InChIKey: XCTMFFFQXPQMOD-ODLFYWEKSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.43, ALogP 3.16, HBA 7, HBD 1, PSA 94.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: HTALWVZQUMMIDH-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 421.45, ALogP 3.11, HBA 7, HBD 1, PSA 86.99, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: PDFSDYZOTUUNJY-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CO[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1)C(=O)O
InChIKey: GIRRFIIUMQOFBL-MUUNZHRXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 596.51, ALogP 7.02, HBA 4, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): Cc1cc(C)cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)c1
InChIKey: VLGOFRLXSHLEAO-LGPLSSKUSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.67, ALogP 5.12, HBA 4, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Br)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: QJEGIIJPDLHOEZ-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 594.51, ALogP 5.91, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: OBRBSPYTOYTECA-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 660.49, ALogP 6.84, HBA 4, HBD 4, PSA 118.97, QED 0.2
Compound (SMILES): COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
InChIKey: JKDNPQJPEAQBPC-MUUNZHRXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 611.62, ALogP 6.09, HBA 5, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1
InChIKey: KOZDDXIYVDHLIC-MUUNZHRXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 613.63, ALogP 6.18, HBA 5, HBD 4, PSA 128.2, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C
InChIKey: KNNCFAJHGHOEJI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.53, HBA 7, HBD 1, PSA 96.07, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Nc2nc3sc4c(c3c(=O)s2)CCCC4)cc1
InChIKey: UTKSWFFHMRVZFU-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 expressed in dog MDCK2 cells
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.44, ALogP 4.04, HBA 6, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): Nc1nc2sc3c(c2c(=O)s1)CCCC3
InChIKey: CLDVQGQXZUANQB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 238.34, ALogP 2.18, HBA 5, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.42, ALogP 5.04, HBA 5, HBD 2, PSA 89.01, QED 0.39
Compound (SMILES): Cc1cccc(Cl)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: MLLBPOJSIGXWLG-VAWYXSNFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 437.87, ALogP 5.41, HBA 6, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2ccccc2Cl)cc1
InChIKey: MZVPLRQASMAJIS-VAWYXSNFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.84, ALogP 5.1, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ccc23)cc1
InChIKey: RONIOIPFUMELRH-ACCUITESSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 428.44, ALogP 4.93, HBA 6, HBD 2, PSA 88.49, QED 0.39
Compound (SMILES): CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ncc23)cc1
InChIKey: IWGIXRMJMSKLGP-ZHACJKMWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 429.42, ALogP 4.32, HBA 7, HBD 2, PSA 101.38, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(F)c(Cl)c2)C(=O)O1
InChIKey: KAELNCPCBLGJNR-WUXMJOGZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 370.8, ALogP 3.13, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 2926 nM (pChEMBL 5.53000020980835)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZYJAGJRFNRVJER-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 368.82, ALogP 3.41, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): O=C(CC(CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DWJFVZZMQAIRPN-IJLUWNCYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 580.79, ALogP 6.97, HBA 4, HBD 1, PSA 66.48, QED 0.23
Compound (SMILES): CO[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: ANZZTPCLLZBEDB-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.72, ALogP 5.2, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XENUKVRWXVFLTR-MPFGFTFXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.69, ALogP 3.52, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1
InChIKey: CODOZCJQAAPDER-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.63, ALogP 2.36, HBA 6, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: GTAXGGJMUPXOHB-VDKIKQQVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 297.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: UNPSONVHRMUXFE-ZHACJKMWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 < 0.46 nM (pChEMBL 9.336999893188477)
Descriptors: MW 443.45, ALogP 4.63, HBA 7, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2ncnc3c2ncn3/C=C/c2c(C)cccc2C)cc1
InChIKey: PITUMGJELDUJEZ-CCEZHUSRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 473.56, ALogP 6.62, HBA 6, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N(C)C)nc21
InChIKey: CDRJTNGWNAODES-CCEZHUSRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 460.52, ALogP 5.13, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCCC3)nc21
InChIKey: MFDCEMLTTQCDTH-SAPNQHFASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 486.56, ALogP 5.66, HBA 7, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1
InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 3B recombinant protease
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 742.55, ALogP 7.2, HBA 18, HBD 12, PSA 298.14, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccnc1
InChIKey: XJXFROJLWMLVQH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ITWHOUBMQIJNKR-CQSZACIVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.45, ALogP 2.6, HBA 8, HBD 3, PSA 100.78, QED 0.57
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(N(C)C)cc2)C(=O)O1
InChIKey: MLAWLJSNDKWVAB-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.52, ALogP 3.57, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3ncccc23)cc1
InChIKey: GOUUJVYUPXBGJV-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: VJKZWCDPQVJZPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: IYMDFDVNLSIDNM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.34, ALogP 6.34, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZHUFUDYDQPNLAL-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZRLUSHCQXOZUBC-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1
InChIKey: PSBZFHDZIVDNLF-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.08, ALogP 3.02, HBA 6, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: JBWKACZNLRSQMB-TWJOJJKGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.66, ALogP 2.67, HBA 6, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21
InChIKey: VWBZVMZFOBZQTD-OUKQBFOZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.56, ALogP 4.9, HBA 8, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCN(C)CC3)nc21
InChIKey: LHZOGDYGAMOXIH-BUHFOSPRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 515.6, ALogP 4.81, HBA 8, HBD 1, PSA 79.18, QED 0.37
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(-n3ccnc3)nc21
InChIKey: NWUCBGDFEQGJTP-WYMLVPIESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 483.52, ALogP 5.25, HBA 8, HBD 1, PSA 90.52, QED 0.33
Compound (SMILES): COc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
InChIKey: BWHGYXORZLZUIK-BUHFOSPRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.48, ALogP 5.07, HBA 7, HBD 1, PSA 81.93, QED 0.42