lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/NC(=N)N)c1OCCCCCC.Cl.Cl
InChIKey: ZAIVUVCHQLTISI-HQRQQUDRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.6, ALogP 3.03, HBA 6, HBD 5, PSA 169.48, QED 0.11
Compound (SMILES): Cl.NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2ccc(Cl)cc2)cc1Br
InChIKey: PWSYEAWKFWMEHL-OYEQKBROSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.78, ALogP 3.56, HBA 5, HBD 3, PSA 96.94, QED 0.21
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCOCC2)n1
InChIKey: ATGBJYOQEQMZHR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.09, ALogP 0.49, HBA 6, HBD 2, PSA 78.71, QED 0.78
Compound (SMILES): C=CCOc1c(/C=N/NC(=N)N)ccc(/C=N/NC(=N)N)c1OCC=C.Cl.Cl
InChIKey: MFAUJOHNGZLLKF-DEXCEPPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 358.41, ALogP 0.45, HBA 6, HBD 6, PSA 166.98, QED 0.15
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(NC2CC2)n1
InChIKey: CUQFSKAHEOAMRH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 246.06, ALogP 1.22, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): CCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/NC(=N)N)c1OCCCC.Cl.Cl
InChIKey: ZCOUUQDHYSUWEK-JKCMIZSDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.49, ALogP 1.47, HBA 6, HBD 5, PSA 169.48, QED 0.16
Compound (SMILES): CCCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCCCC.Cl.Cl
InChIKey: YUISEVCRPRXISN-AREIFDNXSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.55, ALogP 2.04, HBA 6, HBD 4, PSA 171.98, QED 0.16
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(N)nc2C)c1O.Cl
InChIKey: UDRACCWMFIVVEU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.55, ALogP 2.95, HBA 6, HBD 4, PSA 134.41, QED 0.41
Compound (SMILES): CCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCC.Cl.Cl
InChIKey: YOCXUJMKGWZGOC-DEXCEPPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 362.44, ALogP 0.48, HBA 6, HBD 4, PSA 171.98, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)c(O)c1CC(=O)NCc1ccc(N)nc1C.Cl
InChIKey: SSFHJTZONAIWEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 489, ALogP 3.61, HBA 6, HBD 4, PSA 134.41, QED 0.38
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XGCQBFAGKHCCMK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): C=C(CNNC(C)C)c1ccc(F)cc1.Cl
InChIKey: LPDNFHXRWHNFAB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 208.28, ALogP 2.34, HBA 2, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: IFXVVVFEPQYNOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.54, ALogP 2.64, HBA 5, HBD 5, PSA 145.37, QED 0.2
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: VDZUWSJFZZVUNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cl.NCCCOc1c(Br)cc(Br)cc1C/C(=N/O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: JDFRVIUGYNEEFH-ZOIOKFABSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.27, ALogP 4.15, HBA 5, HBD 4, PSA 112.73, QED 0.13
Compound (SMILES): C=C(CNNC)c1ccc(F)cc1.Cl
InChIKey: DYZRRWBKPMKERB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 180.23, ALogP 1.56, HBA 2, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): Cl.Cl.N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)c(O)c1O
InChIKey: XZTACSXHMZGOLU-APRSGQKDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 278.28, ALogP -1.27, HBA 6, HBD 8, PSA 188.98, QED 0.15
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)c1.Cl
InChIKey: FMCQLUJGDJJTBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.56, ALogP 2.65, HBA 6, HBD 5, PSA 154.6, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)cc1.Cl
InChIKey: RTRAZYAPJORJLJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.56, ALogP 2.65, HBA 6, HBD 5, PSA 154.6, QED 0.18
Compound (SMILES): CCCCCCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCCCCCCC.Cl.Cl
InChIKey: DBXZJAKAJFTHMU-VLZNXZFCSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 502.71, ALogP 4.38, HBA 6, HBD 4, PSA 171.98, QED 0.09
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cl.NCCCOc1c(Cl)cc(Cl)cc1C/C(=N/O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: JCAPZPBSKOMWKY-ZOIOKFABSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.37, ALogP 3.93, HBA 5, HBD 4, PSA 112.73, QED 0.16
Compound (SMILES): C[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-MELYUZJYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of rat liver CYP2E1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-LINSIKMZSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of rat liver CYP2E1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(O)cc12
InChIKey: MDIGAZPGKJFIAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCC2)n1
InChIKey: COPRCCHJEUKSCN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.06, ALogP 0.86, HBA 5, HBD 2, PSA 69.48, QED 0.77
Compound (SMILES): C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-OALZAMAHSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of human spleen HO1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.NNC/C(=C/F)c1ccccc1
InChIKey: RROKVPAOLJHHES-BORNJIKYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 166.2, ALogP 1.46, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): C=C(CNN)c1ccccc1.Cl
InChIKey: SSRWZZHWIPKMCQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 148.21, ALogP 1.16, HBA 2, HBD 2, PSA 38.05, QED 0.5
Compound (SMILES): Cl.OCCC1CCN(c2nc(O)nc(O)c2Br)CC1
InChIKey: UMZLGOBBRXUGIC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 318.17, ALogP 1.25, HBA 6, HBD 3, PSA 89.71, QED 0.78
Compound (SMILES): C=C(CNN)c1ccc(F)cc1.Cl
InChIKey: BFBOKQZHPXQQBZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 166.2, ALogP 1.3, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): C=C(CNN)c1ccc(Cl)cc1.Cl
InChIKey: UYHBBRNZXFPZDY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 182.65, ALogP 1.82, HBA 2, HBD 2, PSA 38.05, QED 0.55
Compound (SMILES): Cl.NNc1nc(O)nc(O)c1Cl
InChIKey: CEUAYFMFBGNGQD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 176.56, ALogP -0.17, HBA 6, HBD 4, PSA 104.29, QED 0.35
Compound (SMILES): Cl.NNc1nc(O)nc(O)c1Br
InChIKey: FSNHPVKPJNIXAD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 221.01, ALogP -0.06, HBA 6, HBD 4, PSA 104.29, QED 0.39
Compound (SMILES): Cl.NCCCOc1ccc(C/C(=N/O)C(=O)NCCc2c[nH]c3ccccc23)cc1Br
InChIKey: BFJNITIQXYHKER-HNKVEKQCSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.37, ALogP 3.39, HBA 5, HBD 4, PSA 112.73, QED 0.16
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCCCC2)n1
InChIKey: BOUXRWRHUIDMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 229.67, ALogP 1.53, HBA 5, HBD 2, PSA 69.48, QED 0.76
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1.Cl.Cl
InChIKey: OZTYVBPNRVLDAN-WLOLSGMKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 515.65, ALogP 5.94, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): C=C(CN(N)Cc1ccccc1)c1ccc(F)cc1.Cl
InChIKey: NTHZSCAQDKUYHJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.32, ALogP 3.21, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): C=C(CN(C)NC)c1ccc(Cl)cc1.Cl
InChIKey: GJHVFXUGYCFQBP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 210.71, ALogP 2.42, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCC2)n1
InChIKey: QJLBGSOCFRJZHB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 201.61, ALogP 0.75, HBA 5, HBD 2, PSA 69.48, QED 0.7
Compound (SMILES): C=C(CN(N)CC)c1ccc(F)cc1.Cl
InChIKey: SYCJONDICQFUQS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 194.25, ALogP 2.03, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCOCC2)n1
InChIKey: HYEIMQTUVHKNSV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 231.64, ALogP 0.38, HBA 6, HBD 2, PSA 78.71, QED 0.73
Compound (SMILES): C=C(CNNCc1ccccc1)c1ccc(F)cc1.Cl
InChIKey: HGYPOYPYNBERQF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.32, ALogP 3.13, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1.Cl.Cl
InChIKey: WENSHDAHAGCHJT-KQUARCPTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.64, ALogP 5.65, HBA 5, HBD 4, PSA 99.69, QED 0.23
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCCC2)n1
InChIKey: OLFJRMXJJURDNE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 215.64, ALogP 1.14, HBA 5, HBD 2, PSA 69.48, QED 0.74
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: OQXHDVFOGPLGCK-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of monkey tryptase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 617.48, ALogP 5.98, HBA 7, HBD 2, PSA 120.34, QED 0.13
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)C1CCOC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: BUUXAQWQUYBIEB-ZAXUKBGBSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.49, ALogP 4.42, HBA 8, HBD 2, PSA 129.57, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1.Cl
InChIKey: WIJPKWWLSCQPHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.37, ALogP 3.61, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIKey: DJBGRCOOQBULMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of rat liver CYP2E1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.9, ALogP 4.35, HBA 4, HBD 0, PSA 17.82, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-HZPIKELBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: SHLBYQMIHDYLMZ-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 615.95, ALogP 6.35, HBA 7, HBD 2, PSA 120.34, QED 0.13
Compound (SMILES): CC(C)OC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: UDTBHUNYGVSENS-BQAIUKQQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.48, ALogP 5.4, HBA 8, HBD 2, PSA 129.57, QED 0.2
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: ZXEILWISBOLUPI-FTBISJDPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 549.46, ALogP 5.02, HBA 8, HBD 2, PSA 129.57, QED 0.21
Compound (SMILES): COCCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: OYLPKPSQCVRLLC-BQAIUKQQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 579.48, ALogP 4.64, HBA 9, HBD 2, PSA 138.8, QED 0.18
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: VXZCYOPZEYTODM-BDQAORGHSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 573.4, ALogP 4.95, HBA 7, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.Cl
InChIKey: GASPARHQYMAFGL-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)C1CCCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: SYAGPNJLXNVHKA-UQIIZPHYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 573.52, ALogP 5.58, HBA 7, HBD 2, PSA 120.34, QED 0.19
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)C1CC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: HCHADUHREGLAIT-BQAIUKQQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 545.47, ALogP 4.8, HBA 7, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: OPKLSYUXWNQNIU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.62, ALogP 4.6, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)N1CCOCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: IJXZHYBBVSXCCX-JIDHJSLPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 590.51, ALogP 4.31, HBA 8, HBD 2, PSA 132.81, QED 0.22
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1.Cl
InChIKey: FGXRSPOVLBFQDL-ZMBIFBSDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): F.O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: CNGFCYGOJBXWEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cl.Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: IBUZSMCHAASZTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.Cl
InChIKey: DJSLYDUQTJQIOP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.02, ALogP 4.45, HBA 6, HBD 1, PSA 85.63, QED 0.37
Compound (SMILES): CC(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: CJGUSZJTJZSUTH-BQAIUKQQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 547.48, ALogP 5.04, HBA 7, HBD 2, PSA 120.34, QED 0.21
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccccc1F)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: QHQWNCXYCBDROR-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 599.49, ALogP 5.84, HBA 7, HBD 2, PSA 120.34, QED 0.14
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)N1CCCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: WBVMIMPZVJCOOU-JIDHJSLPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 574.51, ALogP 5.07, HBA 7, HBD 2, PSA 123.58, QED 0.22
Compound (SMILES): CN(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: QYRRILZYIDHIJJ-FTBISJDPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 548.47, ALogP 4.54, HBA 7, HBD 2, PSA 123.58, QED 0.24
Compound (SMILES): CC(C)(C)COC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: ROLGKXXCZNVXDE-JIDHJSLPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 591.54, ALogP 6.04, HBA 8, HBD 2, PSA 129.57, QED 0.17
Compound (SMILES): CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-GJFSDDNBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)N1CCCCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: YXFJMXXCOOXETR-UQIIZPHYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 588.54, ALogP 5.46, HBA 7, HBD 2, PSA 123.58, QED 0.2
Compound (SMILES): CCCCCC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: CDKAYFONEFLFJJ-UQIIZPHYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 575.54, ALogP 5.97, HBA 7, HBD 2, PSA 120.34, QED 0.15
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: QPHULLGOQMRXTH-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 599.49, ALogP 5.84, HBA 7, HBD 2, PSA 120.34, QED 0.14
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCN2CCCCC2)CC1.Cl.Cl
InChIKey: ZKWSZOLIABBUGS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.53, ALogP 4.53, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): Cl.Cl.Oc1nc2ccccc2n1C1CCN(CCCN2CCCCC2)CC1
InChIKey: GPAHIWMBRAVKLH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.49, ALogP 3.25, HBA 5, HBD 1, PSA 44.53, QED 0.91
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)C1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: HTCUOPOUBUNMFJ-GVBWWAFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding at kappa opioid receptor in human brain cortical membrane
Measurement: EC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CN(CCCCC1CCSS1)CCOc1ccc(CC2SC(=O)NC2=O)cc1.Cl
InChIKey: OGAITOSGNMBNBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.66, ALogP 4.22, HBA 7, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-JIDHJSLPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: HUECWOAULRMBJK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.69, ALogP 4.8, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CCN(CC)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: VJNWNUJHSCWYFS-JIDHJSLPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 576.53, ALogP 5.32, HBA 7, HBD 2, PSA 123.58, QED 0.19
Compound (SMILES): COC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: WEQQZZSCJRBHQM-BOXHHOBZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 535.43, ALogP 4.63, HBA 8, HBD 2, PSA 129.57, QED 0.24
Compound (SMILES): Cl.Nc1cccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: RHNSOGXSDUYMES-DTRWSJPISA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: SXYHQSKOLZQQPS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 339.53, ALogP 4.61, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: PIMBSDCVZVPYEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.71, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): C[C@@H](N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIKey: DUVWTKJNMGYCBL-ZGBUJFISSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.51, ALogP 6.13, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): C[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIKey: DUVWTKJNMGYCBL-GRFVZBLOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.51, ALogP 6.13, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): Cl.O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIKey: CRVWGDRQDWITOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.57, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cl.O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccsc3)CCCCC1)CC2
InChIKey: IRTWXVVHHHHTIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 412.57, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cl.N=C(N)c1ccccc1
InChIKey: LZCZIHQBSCVGRD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIKey: FTQTUGKVMYXBLG-NSCKWKRSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 492.56, ALogP 5.68, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(C)c2cccc3ccccc23)cc1.Cl
InChIKey: HPBHKWTXIIAJGF-TVWFESHXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.59, ALogP 4.79, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): C[C@@H](N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIKey: FTQTUGKVMYXBLG-GRFVZBLOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.56, ALogP 5.68, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: OSWFUFTXUNZOEF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.5, ALogP 4.22, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): Cl.Cl.Cn1cc(C2CCN(CCCN3CCCCC3)CC2)c2ccccc21
InChIKey: QMGIYPYKKBMQEC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.53, ALogP 4.23, HBA 3, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: MZDFHYLRHMOQGE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human adrenergic Alpha-1D receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.55, ALogP 5, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): C[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: PAFGZACCNDAGHX-ASKHSIQVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.4, ALogP 6.54, HBA 2, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): F.O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2
InChIKey: WLCBVJOVUQOVKP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 6969 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.55, ALogP 5.86, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): Br.N=C(N)NCCSC(=N)N
InChIKey: IWTDNEMUIUNTEA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): Br.N=C(N)SCCSC(=N)N
InChIKey: OORKAVOFOSBTAT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 178.29, ALogP 0.24, HBA 4, HBD 4, PSA 99.74, QED 0.28
Compound (SMILES): Br.N=C(N)NCCCSC(=N)N
InChIKey: VVHJSILIFGVCDE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 175.26, ALogP -0.51, HBA 3, HBD 5, PSA 111.77, QED 0.22
Compound (SMILES): Br.N=C(N)NCCCCSC(=N)N
InChIKey: OMQILSNOHHVGEA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 189.29, ALogP -0.12, HBA 3, HBD 5, PSA 111.77, QED 0.24
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FSRHSHDFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CC(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIKey: DUVWTKJNMGYCBL-NSCKWKRSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.51, ALogP 6.13, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)noc2c1
InChIKey: PDSUZKHTPFLIIA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.47, ALogP 3.88, HBA 4, HBD 0, PSA 32.51, QED 0.83
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1
InChIKey: RTEHYRKTDNRHNE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 326.48, ALogP 4.49, HBA 3, HBD 0, PSA 19.62, QED 0.81
Compound (SMILES): Cl.NCCc1c[nH]cn1
InChIKey: IVCJGQQPPHYHBS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Br.N=C(N)NCCCCCCSC(=N)N
InChIKey: RKYLKLIKIVDIFX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.34, ALogP 0.66, HBA 3, HBD 5, PSA 111.77, QED 0.24
Compound (SMILES): Cl.Cl.Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: QPEBQSQMNCADEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: HABSLZMWZQHCDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1.Cl
InChIKey: IBRCOEMMBPSADB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.85, ALogP 3.91, HBA 7, HBD 0, PSA 99.51, QED 0.37
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(CO)c([S+]([O-])c2nc(-c3cnc4ccc(Cl)cn34)cs2)c1
InChIKey: UIRBAKVVPCSCPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.89, ALogP 3.68, HBA 8, HBD 1, PSA 116.62, QED 0.29
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Sc1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl
InChIKey: QWRAYGVKZSOECZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.89, ALogP 5.48, HBA 7, HBD 0, PSA 73.33, QED 0.33
Compound (SMILES): Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: URABJMZZEPRJEN-USAYTKQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 300.23, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.O=C(CCc1ccccc1)Cn1ccnc1
InChIKey: RYLAADATXKIUGY-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cl.c1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: DOYYIADXMQEUOW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 258.32, ALogP 2.26, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): Cl.OC(CCc1ccccc1)Cn1ccnc1
InChIKey: NGSNCLSYTYANAL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 216.28, ALogP 1.88, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): Cl.Ic1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: HEEWUHLZYUCUID-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 384.22, ALogP 2.86, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): Cl.OC(CCc1ccc(F)cc1)Cn1ccnc1
InChIKey: BGCJRPMXGUEHSN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.27, ALogP 2.02, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): Cl.OC(CCc1ccc(Br)cc1)Cn1ccnc1
InChIKey: KOWXYHJKXZFKST-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.18, ALogP 2.64, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): Cl.OC(CCc1ccc(I)cc1)Cn1ccnc1
InChIKey: GYKICXKDQTWYIQ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.18, ALogP 2.48, HBA 3, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: BAQYWGBCOAKLHX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: ZLNBFWGNXAOCFF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: VLPFGINLTRNXFI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.c1ccc([C@H]2CCCN3CCCC[C@H]23)cc1
InChIKey: LDFFZPCCAMAFIV-CTHHTMFSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 215.34, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.69