lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C#N)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(F)c(F)cc21
InChIKey: STKXNNJZFSTJDA-IRYADYCUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 585.64, ALogP 5.58, HBA 5, HBD 0, PSA 65.8, QED 0.44
Compound (SMILES): CC(C)(C#N)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(F)c(Cl)cc21
InChIKey: GTNSRGRUCFLVRE-IRYADYCUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 602.1, ALogP 6.09, HBA 5, HBD 0, PSA 65.8, QED 0.42
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: YYCCWOBZNRVRNZ-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 630.18, ALogP 5.62, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: YYCCWOBZNRVRNZ-SWFBWHSRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.18, ALogP 5.62, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N(C)C
InChIKey: LYSNGEFRFVXPRO-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 616.19, ALogP 6.05, HBA 5, HBD 0, PSA 45.25, QED 0.41
Compound (SMILES): CNC(C)(C)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: UATRFBUIAAPMMP-MWSYKCOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 602.17, ALogP 5.71, HBA 5, HBD 1, PSA 54.04, QED 0.48
Compound (SMILES): CCNC(C)(C)[C@H]1OC2(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: OAXZWFIAYWRPIB-PZXMZKPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 616.19, ALogP 6.1, HBA 5, HBD 1, PSA 54.04, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CCOCC1
InChIKey: XDVCARASNWEHQA-FBXLTAPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 658.23, ALogP 5.82, HBA 6, HBD 0, PSA 54.48, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CCCC1
InChIKey: GPRDPRZSQHKVGO-FBXLTAPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 642.23, ALogP 6.58, HBA 5, HBD 0, PSA 45.25, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CC[C@H](O)C1
InChIKey: LCZZNXMWRVFVOT-LYBDLDKZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 658.23, ALogP 5.56, HBA 6, HBD 1, PSA 65.48, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)N1CCC(F)(F)C1
InChIKey: XFXXFTJQZRTTAK-NGKQEFFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 678.21, ALogP 6.83, HBA 5, HBD 0, PSA 45.25, QED 0.33
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12
InChIKey: YTZSBJLNMIQROD-SFBCHFHNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.38, ALogP -2.42, HBA 11, HBD 5, PSA 164.37, QED 0.32
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1C(=O)c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1
InChIKey: RECWZMXRXCPHSX-YRNRMSPPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.52, ALogP 3.98, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): C[C@@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@H](C)N1CCO
InChIKey: BDWNJRSRLYRENU-SVMVAKDDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 425.57, ALogP 3.68, HBA 5, HBD 1, PSA 57.94, QED 0.81
Compound (SMILES): COCCN1[C@H](C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@@H]1C
InChIKey: XMSSPOBHGWYFIL-YYDVJCTNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.6, ALogP 4.34, HBA 5, HBD 0, PSA 46.94, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc3ccc(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: VVRQGWBKWDKSQY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 374.83, ALogP 6, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): Oc1ccc(Nc2ccnc3ccc(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: CUBGQJGBOQTQER-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 346.82, ALogP 6, HBA 3, HBD 2, PSA 45.15, QED 0.45
Compound (SMILES): Clc1ccc(-c2ccc3nccc(Nc4ccc(N5CCOCC5)cc4)c3c2)cc1
InChIKey: PIFRWBJSCGGTHH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.92, ALogP 6.14, HBA 4, HBD 1, PSA 37.39, QED 0.43
Compound (SMILES): OCCc1ccc(Nc2ccnc3ccc(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: AMPFDJPYAXBAGV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 374.87, ALogP 5.83, HBA 3, HBD 2, PSA 45.15, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: KJWKMQQIAZPRNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.58, ALogP 4.54, HBA 6, HBD 1, PSA 91.66, QED 0.39
Compound (SMILES): N#Cc1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(N2CCOCC2)c1
InChIKey: QJCJMXOTVQREHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 514.58, ALogP 3.08, HBA 8, HBD 1, PSA 104.13, QED 0.36
Compound (SMILES): COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: STFRCMLOPNSUSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.61, ALogP 4.55, HBA 7, HBD 1, PSA 100.89, QED 0.35
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: GHVRAPBHFZUHHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.6, ALogP 4.68, HBA 6, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: PWEVQXOSGNAHIQ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.53, ALogP 5.75, HBA 7, HBD 1, PSA 87.96, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: OVNJVYZXVSMONK-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.98, ALogP 5.38, HBA 7, HBD 1, PSA 87.96, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4cnn(C)c4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: AOYIAMTYZLMCGR-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.98, ALogP 5.38, HBA 7, HBD 1, PSA 87.96, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc3c(c2)ncn3-c2cc(O[C@H](C)c3ccccc3C(F)(F)F)c(C(N)=O)s2)ccn1
InChIKey: VBZGTXLWIIYNTA-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.55, ALogP 6.72, HBA 6, HBD 1, PSA 83.03, QED 0.27
Compound (SMILES): Cc1nc2nc(N3CCSCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: QHCFSEJTDJDSGH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.35, ALogP 3.42, HBA 7, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): Cc1nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: NSZFTWFJCLUHDQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.41, ALogP 3.92, HBA 8, HBD 1, PSA 101.88, QED 0.59
Compound (SMILES): Cc1nc2nc(N3CCNCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: IAWOEQFYWINZNN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 392.29, ALogP 2.27, HBA 7, HBD 2, PSA 84.37, QED 0.71
Compound (SMILES): Cc1nc2nccn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BAFHWLWTSRRYMX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.18, ALogP 3.47, HBA 4, HBD 1, PSA 56.21, QED 0.79
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MMKVMFVAFDJNGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): N#Cc1nc(-c2cccc(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: SVWRKHLUMWWOKF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.23, ALogP 3.52, HBA 3, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: MDCJAGCSGKNBKZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 8511 nM (pChEMBL 5.070000171661377)
Descriptors: MW 318.26, ALogP 3.52, HBA 4, HBD 1, PSA 74.59, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: YLCWNSOATBNCRX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.29, ALogP 3.91, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): N#Cc1nc(-c2ccc(OCCO)c(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: XFRQPGFEYYYCRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.28, ALogP 2.89, HBA 5, HBD 2, PSA 94.82, QED 0.76
Compound (SMILES): CCCOc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: AAIAIAXTLDUXPE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 7762 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.31, ALogP 4.3, HBA 4, HBD 1, PSA 74.59, QED 0.76
Compound (SMILES): N#Cc1nc(-c2ccc(OCCCO)c(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: QQAYZRPIXPBGKY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 2691 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.31, ALogP 3.28, HBA 5, HBD 2, PSA 94.82, QED 0.68
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1
InChIKey: SHYQIINEJDWGKP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.45, ALogP 2.52, HBA 4, HBD 4, PSA 107.53, QED 0.53
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc(F)c1
InChIKey: IHAVMPJHKUSNNX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 2.52, HBA 4, HBD 4, PSA 107.53, QED 0.53
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1F
InChIKey: UJYIXSPZBKODCQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.45, ALogP 2.52, HBA 4, HBD 4, PSA 107.53, QED 0.53
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(Cl)cc1
InChIKey: PKTFVWVPBJEAML-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.9, ALogP 3.04, HBA 4, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIKey: SGGVRJBZDBEGBH-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.54, ALogP 2.76, HBA 5, HBD 4, PSA 120, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)NO)C(C)(C)C
InChIKey: HNSGWMSGWTXUNT-HXUWFJFHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 448.56, ALogP 3.15, HBA 5, HBD 4, PSA 120, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC(C)C)CC(=O)NO)C(C)(C)C
InChIKey: PCOPHWISLBMJQJ-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.53, ALogP 2.61, HBA 5, HBD 4, PSA 120, QED 0.36
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC)C[C@H]12
InChIKey: IZODPOCIKVLNIL-ZMBMZZJNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.41, ALogP -1.77, HBA 11, HBD 4, PSA 153.37, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
InChIKey: SYNDQCRDGGCQRZ-VXLYETTFSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of GTPase activity of Dynamin 1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 322.32, ALogP 2.72, HBA 5, HBD 4, PSA 102.15, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(I)c2)CCCCC1
InChIKey: NMVADCDYVIVWHB-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 542.41, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccccc2)CCCCC1
InChIKey: UMUHOBWIAFTTAO-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.51, ALogP 3.82, HBA 3, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: QJBDADQASJTUQI-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.57, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): C=C(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: DRMYJMOXBWLRAA-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.58, ALogP 4.86, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): CCCN1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: UXEYDVOBHLUZOF-NFQUHZNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.42, ALogP 2.96, HBA 5, HBD 0, PSA 73.64, QED 0.7
Compound (SMILES): CCC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: CKQWOVZXFONCOW-NFQUHZNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.4, ALogP 2.48, HBA 5, HBD 0, PSA 90.71, QED 0.67
Compound (SMILES): CC(C)C(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HXVBPMLYSDSRJY-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.43, ALogP 2.73, HBA 5, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): C[C@]12CN(C(=O)C3CC3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: GCBWXGNQAJQNCP-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.41, ALogP 2.48, HBA 5, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1
InChIKey: NBLGDQOVNUSYKN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 373.25, ALogP 4.16, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1
InChIKey: NDDVKHTZDIXGBF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.22, ALogP 4.15, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: IYURSDXIIDEYKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.42, ALogP 3.25, HBA 6, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): C[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)c1ccccc1
InChIKey: HOTABMXPOAPWLJ-UBDBMELISA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 491.99, ALogP 6.12, HBA 2, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)c1ccccc1
InChIKey: HOTABMXPOAPWLJ-OEPVSBQMSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 491.99, ALogP 6.12, HBA 2, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CC[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)c1ccccc1
InChIKey: APKFLGPFPCGCNW-PMCHYTPCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 506.02, ALogP 6.51, HBA 2, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): N#Cc1cccc(N2C(=O)C3(CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)C2c2ccccn2)c1
InChIKey: HFAPBMCMVMGMST-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 473.48, ALogP 4.63, HBA 4, HBD 1, PSA 89.33, QED 0.56
Compound (SMILES): C[C@]12CN(C(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: AJRVMZYALQDOAT-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.45, ALogP 3.39, HBA 5, HBD 0, PSA 90.71, QED 0.61
Compound (SMILES): CC(C)NC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: KDQDMEVDEGBBLP-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 464.44, ALogP 2.66, HBA 5, HBD 1, PSA 102.74, QED 0.68
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: VMFJKKWMZTTYNT-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.46, ALogP 3.78, HBA 5, HBD 1, PSA 102.74, QED 0.64
Compound (SMILES): CCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: AKDBCKQNGDIJOS-LOHFZDIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.4, ALogP 2.7, HBA 6, HBD 0, PSA 99.94, QED 0.64
Compound (SMILES): C/C(=N\OC(=O)N(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: FPEUASDUGOIJPO-QGOAFFKASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: KTVKOZCDCAWTCS-XQNSMLJCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.39, ALogP 5.33, HBA 3, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: PLPZRBQSRNSDKA-OVVQPSECSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.45, ALogP 6.48, HBA 3, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1ccc(-c2cccs2)cc1
InChIKey: RMLMNEUQZXHYOC-KGENOOAVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(C2CCCCC2)cc1
InChIKey: PMPBDPHVBHLCIJ-OVVQPSECSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 6.86, HBA 3, HBD 1, PSA 50.69, QED 0.3
Compound (SMILES): N.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/[N+]([O-])=N\O)cc2)cc1
InChIKey: ZIGJZGKTSLOROP-HDPAMLMOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.36, ALogP 3.19, HBA 6, HBD 2, PSA 136.64, QED 0.37
Compound (SMILES): CO/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FFBJTVWUEHZDEN-WJTDDFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 440.4, ALogP 4.12, HBA 7, HBD 0, PSA 99.62, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: PEZIVNYIFQKXIF-LTGDSAQFSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.02, ALogP 4.48, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1C
InChIKey: HKWFGRSZAYZTSU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.49, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)ccc1C
InChIKey: QIIXXVGBJFWMRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.48, ALogP 2.77, HBA 5, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1
InChIKey: GTUKZINNLXNLAX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 447.55, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: ZYOQAKUMKCVBLE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.56, ALogP 5.87, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CCCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: TZTOQHYXHFGNHE-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 465.43, ALogP 3.09, HBA 6, HBD 0, PSA 99.94, QED 0.64
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccc(F)cc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HTJIIKWSZUFQDQ-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.45, ALogP 3.92, HBA 5, HBD 1, PSA 102.74, QED 0.48
Compound (SMILES): C[C@]12CN(S(C)(=O)=O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: VFONQJTYAWWVME-MHGIMSBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.43, ALogP 1.51, HBA 6, HBD 0, PSA 107.78, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: BGQBJNYZWQSSTF-FDCRZUCXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.46, ALogP 1.9, HBA 6, HBD 0, PSA 107.78, QED 0.62
Compound (SMILES): C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: OFLHCUDGKFTUHN-ZXVVBBHZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 6.22, HBA 4, HBD 1, PSA 55.62, QED 0.25
Compound (SMILES): C/C(=N\OC(=O)Nc1cccc2ccccc12)c1ccc(-c2cccs2)s1
InChIKey: IQFDZIZWYSKBPO-OEAKJJBVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.51, ALogP 6.6, HBA 5, HBD 1, PSA 50.69, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)ON=C1CCC(c2ccccc2)CC1
InChIKey: JDTNWYIHGDADGX-UZYVYHOESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.38, ALogP 4.95, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: GCOQFEBZHRWPFC-XQNSMLJCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.39, ALogP 5.33, HBA 3, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): C/C(=N\OC(=O)Nc1cccc2ccccc12)c1cccc(-c2ccccc2)c1
InChIKey: PFOVYLREHBMJIO-OVVQPSECSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.45, ALogP 6.48, HBA 3, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): CO/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PJDKSPDBBFAYRC-WJTDDFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.39, ALogP 3.36, HBA 7, HBD 1, PSA 125.64, QED 0.37
Compound (SMILES): CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HGRKVSPWRBPAML-BYCLXTJYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 512.47, ALogP 4.4, HBA 9, HBD 0, PSA 125.92, QED 0.15
Compound (SMILES): CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IEMHWLGLOUDENU-BYCLXTJYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.45, ALogP 3.64, HBA 9, HBD 1, PSA 151.94, QED 0.17
Compound (SMILES): CC(C)N1CC2(CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: IVIJESHEJVFCAI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.93, ALogP 5.7, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CC(C)N1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: DGFHXAOEKNNJGT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.93, ALogP 5.7, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCCC(NC(=O)c3ccc(N)nc3)CC2)cc(F)c1F
InChIKey: OMARKUBVZGBSTE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.46, ALogP 3.13, HBA 5, HBD 2, PSA 80.48, QED 0.77
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1
InChIKey: YTYBDUVKLIFXAG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.58, ALogP 3.77, HBA 7, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1C
InChIKey: CMZXJSAVTRAMNW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.55, ALogP 3.89, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl
InChIKey: DOPXZUHPZHYPBJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 431.96, ALogP 4.24, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: BTYSUZNJKDIDLF-PVTAMDAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.5, ALogP 2.93, HBA 6, HBD 0, PSA 107.78, QED 0.58
Compound (SMILES): C[C@]12CN(S(=O)(=O)c3ccc(F)cc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZMUPHOCQFUCPGF-PVTAMDAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.49, ALogP 3.07, HBA 6, HBD 0, PSA 107.78, QED 0.44
Compound (SMILES): C[C@]12CN(S(=O)(=O)c3ccccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: XZGVXPMWSZAUIJ-VVIORFSUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.49, ALogP 2.33, HBA 7, HBD 0, PSA 120.67, QED 0.57
Compound (SMILES): C/C(=N\OC(=O)Nc1ccc(F)cc1)c1cccc(-c2ccccc2)c1
InChIKey: VMGAODFYOMDMGS-BUVRLJJBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.38, ALogP 5.47, HBA 3, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)O/N=C(\C)c2cccc(-c3ccccc3)c2)cc1
InChIKey: DGBPTKDQIVTVSX-LFVJCYFKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.41, ALogP 5.33, HBA 4, HBD 1, PSA 59.92, QED 0.38
Compound (SMILES): C/C(=N\OC(=O)Nc1ccc2sccc2c1)c1cccc(-c2ccccc2)c1
InChIKey: IUDOAPKMUBUFJW-PCLIKHOPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 386.48, ALogP 6.54, HBA 4, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): C/C(=N\OC(=O)NCCCCCc1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: WWSDOQRWRKDFKP-SGWCAAJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.52, ALogP 6.22, HBA 3, HBD 1, PSA 50.69, QED 0.2
Compound (SMILES): C/C(=N\OC(=O)N1CCCCC1)c1cccc(-c2ccccc2)c1
InChIKey: IUMQYRORRJHBDW-LTGZKZEYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.41, ALogP 4.7, HBA 3, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: CUPIZYRWWZBTQB-SIYBWXAISA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 421.97, ALogP 3.71, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CN1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: TWBFKHGAPSZHPL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 405.88, ALogP 4.92, HBA 2, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(C)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: WZWCQAIOXPCSJI-LNJPMGEZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.95, ALogP 3.23, HBA 4, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CN1C(=O)C2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: GXWNETASWIFTDL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.86, ALogP 4.45, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CC(C)CN1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: CRJZLZIFNPMFEE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 447.96, ALogP 5.95, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(OC(F)(F)F)cc1
InChIKey: FKLHVDCNUGKVGO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 557.61, ALogP 6.15, HBA 6, HBD 1, PSA 72.92, QED 0.32
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QGLWUTISHLFURW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.6, ALogP 4.66, HBA 6, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F
InChIKey: YTAVDPJGDIZDSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 458.58, ALogP 4.23, HBA 6, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1
InChIKey: WXIPBSOPCYLJTO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 488.63, ALogP 4.98, HBA 6, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): C[C@]12CN(c3cccc(S(N)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: PXYHCOWBYMHSRK-PVTAMDAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.52, ALogP 2.4, HBA 7, HBD 1, PSA 133.8, QED 0.6
Compound (SMILES): C[C@]12CN(c3cccc(S(C)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: OKKUBAKOOAGPMU-GKIBHXGMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 533.53, ALogP 3.15, HBA 7, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): C[C@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: JQJNXDWUNGIPJK-ALFLXDJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 491.86, ALogP 3.19, HBA 7, HBD 0, PSA 99.42, QED 0.47