lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: KCKMARNZBFIEGS-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.47, ALogP 1.6, HBA 9, HBD 0, PSA 122.27, QED 0.48
Compound (SMILES): Cc1cccc(OS(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)c1
InChIKey: XXOPERZGMCYZIH-MSLLRLGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 2024.2 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.67, ALogP 3.78, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1cccc(OS(=O)(=O)N(C[C@H](C)O)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)c1
InChIKey: VALWXACZYJANHM-BJTUFNSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 13586.5 nM (pChEMBL 4.869999885559082)
Descriptors: MW 516.66, ALogP 2.75, HBA 6, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(C)=O)c2c1
InChIKey: WPMBIMXWTHXWHN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 363.46, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCCC(=O)NCCc1c(CN2c3ccccc3CC2C)[nH]c2ccc(OC)cc12
InChIKey: UXKNFYADPUMFHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.54, ALogP 4.59, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): CCC(=O)NCCc1c(CN2CCc3ccccc32)[nH]c2ccc(OC)cc12
InChIKey: QVMUEKPERCNRJQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(=O)C3CCC3)c2c1
InChIKey: RSFDBNGUELUOMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 403.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: QJOOZVDDOHEAGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.49, ALogP 3.43, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: CLSNKNUDWZOTNV-ZACQAIPSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 2.4, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-AWEZNQCLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4468 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): CCOCC1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: RAEPBILQBUXWGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4186 nM (pChEMBL 5.380000114440918)
Descriptors: MW 358.45, ALogP 2.24, HBA 7, HBD 1, PSA 85.17, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(N2CCC[C@H]2CO)nc(-n2nc(C)cc2C)n1
InChIKey: IHVOVVIHCKVZED-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 330.39, ALogP 1.2, HBA 7, HBD 2, PSA 96.17, QED 0.87
Compound (SMILES): COCC[C@@H]1CCCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: UGNSMPYSZOFILX-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4695 nM (pChEMBL 5.329999923706055)
Descriptors: MW 372.47, ALogP 2.63, HBA 7, HBD 1, PSA 85.17, QED 0.84
Compound (SMILES): COC[C@@H]1CCC(C)N1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: VFZQDRIKYWPIDY-CVRLYYSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 358.45, ALogP 2.24, HBA 7, HBD 1, PSA 85.17, QED 0.88
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)OC(C)C)C[C@]21C
InChIKey: FWDGESPEYFCYPN-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of [35S]GTPgammaS binding
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 452.5, ALogP 1.99, HBA 9, HBD 0, PSA 122.27, QED 0.47
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1
InChIKey: KOQRXKSJYRQJNN-JKLQHZFJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 258.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 476.6, ALogP 2.1, HBA 6, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ODHPWNPECYPNFQ-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.68, ALogP 3.19, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GNZXXRFDKOJBFR-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 545.73, ALogP 3.79, HBA 7, HBD 2, PSA 116.67, QED 0.32
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JBHLXZPRNYAKHA-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 532.7, ALogP 3.72, HBA 6, HBD 2, PSA 113.01, QED 0.3
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4cc(C)ccc43)c(CCNC(C)=O)c2c1
InChIKey: QJLUEDMERSXIPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 377.49, ALogP 3.73, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1
InChIKey: BAJRMGIGHLXDAM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.36, ALogP 4.18, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(CN3CCCC3)c(CCNC(C)=O)c2c1
InChIKey: VXBVQCXKIVQUEZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 315.42, ALogP 2.45, HBA 3, HBD 2, PSA 57.36, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccc([N+](=O)[O-])cc43)c(CCNC(C)=O)c2c1
InChIKey: IDSDEOVVGPJJEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.46, ALogP 3.33, HBA 5, HBD 2, PSA 100.5, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccc(N)cc43)c(CCNC(C)=O)c2c1
InChIKey: GCEPARAASJJCET-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.48, ALogP 3, HBA 4, HBD 3, PSA 83.38, QED 0.58
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: FGUUVQJWAJCTJQ-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 2.49, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: RSUQEXZTWDADTB-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 353.2, ALogP 3.8, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccccc2Cl)[C@@H](c2ccccc2Cl)O1
InChIKey: OQZQSZCOZXBNDI-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.2, ALogP 3.8, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)O1
InChIKey: PXCIQTJROANBGV-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.29, ALogP 2.77, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: YAIUGUGPACLJLY-FNDPATMQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.23, ALogP 1.91, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: WAKBUSGPUBIIBA-MGQCCGMOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.15, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: UUQUISLHPILFOT-BPCHHEGUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.2, ALogP 1.52, HBA 4, HBD 4, PSA 104.45, QED 0.46
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: PFIZCBLAGXSJTG-XHKGKZOVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 0.76, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(N2CCC[C@@H]2COc2ccccn2)nc(-n2nc(C)cc2C)n1
InChIKey: MDXHAAVALMQUQH-QGZVFWFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.48, ALogP 2.68, HBA 8, HBD 1, PSA 98.06, QED 0.67
Compound (SMILES): CC(=O)Nc1cc(N2CCC[C@H]2COc2ccccn2)nc(-n2nc(C)cc2C)n1
InChIKey: MDXHAAVALMQUQH-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.48, ALogP 2.68, HBA 8, HBD 1, PSA 98.06, QED 0.67
Compound (SMILES): COC[C@H]1C[C@H](OC)CN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FCRJTICZALDLSZ-CABCVRRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.45, ALogP 1.48, HBA 8, HBD 1, PSA 94.4, QED 0.82
Compound (SMILES): COC[C@H]1C[C@@H](OC)CN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FCRJTICZALDLSZ-HUUCEWRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.45, ALogP 1.48, HBA 8, HBD 1, PSA 94.4, QED 0.82
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccc(C)o2)n1
InChIKey: HGXZPEGELGIADN-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 330.39, ALogP 2.62, HBA 6, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: FUVNRKYQMRDBFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.36, ALogP 2.34, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIKey: UUNZESIYFMFDGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.38, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIKey: HQANSWKPIXZJFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.35, HBA 6, HBD 0, PSA 74.08, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIKey: QLIKKZAXKXHUTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: BNDJAGQGLAJXIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: TULSRFAOYNXAQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 2.48, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Nc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: SHKMLSMZQBYRIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.41, ALogP 0.9, HBA 9, HBD 5, PSA 164.45, QED 0.51
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JYUWGEYEISNAQW-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 559.75, ALogP 4.32, HBA 7, HBD 2, PSA 116.67, QED 0.25
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JJMPZKDTRWEIEO-COFKYPDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.06166 nM (pChEMBL 10.210000038146973)
Descriptors: MW 532.7, ALogP 3.58, HBA 6, HBD 2, PSA 113.01, QED 0.34
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: RAFMKPCHMCAUQI-RFLWCCGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 559.75, ALogP 4.18, HBA 7, HBD 2, PSA 116.67, QED 0.29
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2oc1=O
InChIKey: YQPJDDSMIOAJBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 481.5, ALogP 5.83, HBA 7, HBD 0, PSA 91.77, QED 0.21
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2OC1=O
InChIKey: ZTWQZGIOXRCDQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 483.52, ALogP 5.19, HBA 7, HBD 0, PSA 87.86, QED 0.2
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2cccs2)n1
InChIKey: JSBYWPLAHJGGCH-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 332.43, ALogP 2.78, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2cccs2)n1
InChIKey: JSBYWPLAHJGGCH-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 332.43, ALogP 2.78, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2nccs2)n1
InChIKey: YUBORDSDHOFYPC-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.42, ALogP 2.17, HBA 7, HBD 1, PSA 80.24, QED 0.9
Compound (SMILES): COc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: ZPOFECDYIXUBJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 338.37, ALogP 2.31, HBA 7, HBD 1, PSA 94.82, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nncc2-c2ccccc2)cc1
InChIKey: XGZRZTKRJGVGSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.36, ALogP 2.34, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZICPVCHQEIJFKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.38, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZNJHGPCAFLJJHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.38, ALogP 2.35, HBA 6, HBD 0, PSA 74.08, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZSGDYNVQAVIADC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIKey: LQLMDXCOZKEIKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1
InChIKey: MANXWVSKLAIORX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by enzyme immunoassay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 317.35, ALogP 2.48, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1
InChIKey: QMZQZXVEFMMDKK-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 526.66, ALogP 3.45, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: MQZZULHKSPXDHA-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 553.71, ALogP 4.05, HBA 7, HBD 3, PSA 119.83, QED 0.26
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XBIGEWVREAYQBP-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 540.68, ALogP 3.98, HBA 6, HBD 3, PSA 116.17, QED 0.27
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2oc1=O
InChIKey: DJHHHMLJJOYVSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.43, ALogP 4.17, HBA 8, HBD 0, PSA 101, QED 0.31
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2OC1=O
InChIKey: VWBNKCDXJTZDIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.45, ALogP 3.53, HBA 8, HBD 0, PSA 97.09, QED 0.31
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2oc1=O
InChIKey: CVQDRFJTXXPSCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.43, ALogP 4.17, HBA 8, HBD 0, PSA 101, QED 0.31
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2OC1=O
InChIKey: LOADVFFIHKSVTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.45, ALogP 3.53, HBA 8, HBD 0, PSA 97.09, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from 5HT1D receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from 5HT1D receptor expressed in CHO cells
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from 5HT1D receptor expressed in CHO cells
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AOYQNSAQRCGHJH-AOLGGSBGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 540.68, ALogP 3.84, HBA 6, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OIOKJSPMDFSKEA-JAMKYWPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.03631 nM (pChEMBL 10.4399995803833)
Descriptors: MW 567.73, ALogP 4.44, HBA 7, HBD 3, PSA 119.83, QED 0.23
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: DBAKFASWICGISY-BTJKTKAUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)cc2oc1=O
InChIKey: CZWVOYZQAGCEKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.51, ALogP 5.46, HBA 7, HBD 0, PSA 91.77, QED 0.28
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)cc2OC1=O
InChIKey: KORIKKLQSZIORK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.53, ALogP 4.82, HBA 7, HBD 0, PSA 87.86, QED 0.29
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(C)cc4)oc3C)cc2oc1=O
InChIKey: XUOPAPBJOVSLAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.43, ALogP 4.47, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(C)cc4)oc3C)cc2OC1=O
InChIKey: ZFDZIRUIUDMWMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.45, ALogP 3.83, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-MZMPZRCHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase-DNA binary complex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2C1
InChIKey: JIKAKDQZRABPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as stimulation of cAMP level after 30 mins by HTRF assay Inhibition of rat adrenergic alpha1 receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)c1
InChIKey: BKVPEHBIRUOJPV-SFGWMHHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 623.73, ALogP 2.98, HBA 8, HBD 2, PSA 134.71, QED 0.3
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1
InChIKey: YZANKHXQXBZCRU-SFGWMHHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 641.72, ALogP 3.12, HBA 8, HBD 2, PSA 134.71, QED 0.29
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SVUKPVAZOQBBLZ-JBOPEPDTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 651.78, ALogP 4.05, HBA 8, HBD 2, PSA 142.55, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FFJZPCRKWWUHPO-KGSQQFLHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.01905 nM (pChEMBL 10.720000267028809)
Descriptors: MW 678.83, ALogP 4.65, HBA 9, HBD 2, PSA 146.21, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(C)=O)cc1
InChIKey: ANLVVMZSLVRVEZ-PNTFMKQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 519.66, ALogP 1.95, HBA 6, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIKey: VKLUHZYRUNUZJT-VJGNERBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 547.72, ALogP 2.59, HBA 6, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(C)C
InChIKey: DALVSHGZPWVICD-WEWMWRJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 574.77, ALogP 3.19, HBA 7, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XUMNCVSFLFPGJH-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.03802 nM (pChEMBL 10.420000076293945)
Descriptors: MW 561.75, ALogP 3.13, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2
InChIKey: NIYGLRKUBPNXQS-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.59, ALogP 3.14, HBA 6, HBD 2, PSA 102.66, QED 0.72
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C)c4)oc3C)cc2OC1=O
InChIKey: DHWHGZTWBWPUBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.45, ALogP 3.83, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2oc1=O
InChIKey: QPYZDZWUZYOQOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.4, ALogP 5.18, HBA 7, HBD 0, PSA 91.77, QED 0.28
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O
InChIKey: KEJLYINOCVZDJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.42, ALogP 4.54, HBA 7, HBD 0, PSA 87.86, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-SKDZVZGDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 free reverse transcriptase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3csc4ccccc34)ccc2C1
InChIKey: XWXCMQFSARGQNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.58, ALogP 4.98, HBA 4, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: SQOYURLVDZJWFJ-VVMYJBMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.65, ALogP 2.97, HBA 6, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AAEYXRMGOOTETM-WJQBNGMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.04571 nM (pChEMBL 10.34000015258789)
Descriptors: MW 533.69, ALogP 2.35, HBA 6, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)c1ccnnc1
InChIKey: HCLAELVOEYSAAM-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1064.4 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.62, ALogP 3.55, HBA 7, HBD 2, PSA 112.49, QED 0.26
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: KSHUKVXBNWNYNR-REUBFRLUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.01413 nM (pChEMBL 10.850000381469727)
Descriptors: MW 588.8, ALogP 3.73, HBA 7, HBD 3, PSA 128.7, QED 0.23
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QPCHGGJKFIAWRZ-SZHXJAFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.03311 nM (pChEMBL 10.479999542236328)
Descriptors: MW 561.75, ALogP 2.98, HBA 6, HBD 3, PSA 125.04, QED 0.31
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WSHIZLGPQOOYBL-UTPIKVEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.05754 nM (pChEMBL 10.239999771118164)
Descriptors: MW 588.8, ALogP 3.58, HBA 7, HBD 3, PSA 128.7, QED 0.26
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2oc1=O
InChIKey: UIJQZHSNOPZSMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 423.4, ALogP 4.3, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O
InChIKey: VDSIAIRHKAVLDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.41, ALogP 3.66, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2oc1=O
InChIKey: SYDVUQFXTBMVHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.4, ALogP 4.3, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O
InChIKey: OMTCUYMKWWBDJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.41, ALogP 3.66, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: QIRVZVCPNDJFQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.04, ALogP 3.99, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BOUOJMVWXKOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki > 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 557.05, ALogP 3.68, HBA 7, HBD 3, PSA 122.35, QED 0.32
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: SLAAJLIHBBZSNF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human adrenergic alpha2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.99, ALogP 4.13, HBA 6, HBD 1, PSA 66.71, QED 0.63
Compound (SMILES): CN(C)CCC1=CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: YSMNKAMHMGKRDL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human adrenergic alpha2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.96, ALogP 3.74, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(C)C(F)(F)F
InChIKey: KTDNECSLVIQSBT-WSZJPGMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 13232 nM (pChEMBL 4.880000114440918)
Descriptors: MW 571.64, ALogP 4.08, HBA 7, HBD 2, PSA 112.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](O)C(C)C)cc1
InChIKey: OHYHGWJQIDWTDP-GVAUOCQISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 506.67, ALogP 2.45, HBA 6, HBD 3, PSA 116.17, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: SRSSUKHQNMSXTJ-ARNLJNQMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 533.72, ALogP 3.05, HBA 7, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BPZLEWDRIXAGLD-NXCFDTQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 520.69, ALogP 2.98, HBA 6, HBD 3, PSA 116.17, QED 0.31
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: SPKXREGBUTVOGY-GSLIJJQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 547.74, ALogP 3.58, HBA 7, HBD 3, PSA 119.83, QED 0.27
Compound (SMILES): CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIKey: DEJAANIXKYEQND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.26, ALogP 2.49, HBA 4, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/C(C)=O)cc1
InChIKey: CZXXSVDFAAZZOO-LYJOJXBRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 502.63, ALogP 2.58, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: JAQRLOOSROXDNA-ZRJFSKGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 609.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.62, ALogP 3.59, HBA 6, HBD 2, PSA 103.78, QED 0.26
Compound (SMILES): CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C
InChIKey: JFGIOEZOSZQGFU-MRJFECKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 26318 nM (pChEMBL 4.579999923706055)
Descriptors: MW 517.63, ALogP 2.47, HBA 8, HBD 2, PSA 129.81, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: CMHNHTVXDRAARQ-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 2360.7 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.7, ALogP 4.75, HBA 6, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BGGGBIPPLBDPHT-ZFILCQGISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 520.69, ALogP 2.84, HBA 6, HBD 3, PSA 116.17, QED 0.35