lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(CN(C(C)C)S(C)(=O)=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: PIZZMBOKKTYTAJ-MIGGUSAYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.45
Compound (SMILES): CC(=O)N(CC(N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)(C)C)C(C)C
InChIKey: QRNOQQMCKHDTEF-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.74, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): Nc1nccc(/C=C/c2ccccc2)n1
InChIKey: LNUXNUNUGIHCPA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO-K1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 197.24, ALogP 2.23, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccc(C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: VVTIXYQVNYENBM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.3, ALogP 4.3, HBA 3, HBD 0, PSA 49.57, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YNWGZSVANLYSJR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4, HBA 4, HBD 0, PSA 58.8, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OCC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: DZZJCEAIGQTIHG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.33, ALogP 4.39, HBA 4, HBD 0, PSA 58.8, QED 0.81
Compound (SMILES): CCCc1cc(-c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: INIJDZXPDCZFFR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.27, ALogP 4.89, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): CCCc1cc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YLWGTLCVWLJFOC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.36, ALogP 4.77, HBA 4, HBD 0, PSA 58.8, QED 0.78
Compound (SMILES): CC(C)N(CC(N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)(C)C)S(C)(=O)=O
InChIKey: LEBMPCXJMQSILA-GPTJOGTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): Cc1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: FJEDEPBFKRNUAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.21, ALogP 3.78, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WYIIRKFHBPIFQZ-FGBFUVBKSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 514.44, ALogP 0.88, HBA 12, HBD 4, PSA 178.26, QED 0.27
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3nc[nH]c3n2)cc1C(F)(F)F
InChIKey: VKSGXYBWSOFNOU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.27, ALogP 3.31, HBA 5, HBD 1, PSA 87.48, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CCO)c3n2)cc1C(F)(F)F
InChIKey: QHQDWAPRBHWGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.33, ALogP 2.77, HBA 7, HBD 1, PSA 96.85, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CCCN(C)C)c3n2)cc1C(F)(F)F
InChIKey: UHFLVCRUHSLCAK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.42, ALogP 3.73, HBA 7, HBD 0, PSA 79.86, QED 0.58
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: JJGWNLVUBRWNHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: AOKRQCIWMGZDDW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): CCC(=O)c1cnn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc12
InChIKey: SDGCYXKGBNBPKG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.25, ALogP 4.06, HBA 5, HBD 1, PSA 73.28, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: FQLXYKKCRFSTOE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: UJJPXBKJLGYILX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
InChIKey: SLIFTHAOQMHZDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 by cell-based assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.88, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
InChIKey: ITUKYMGUUJBALP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.43, ALogP 2.77, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIKey: GUDPVWCEUPKJOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.43, ALogP 3.67, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIKey: CGIWGBIOKQVESP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.43, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1
InChIKey: XBCRAXXZICHFOK-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): Cc1nc2cc(-c3ccco3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: TWKSRTMSUZOWTE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.24, ALogP 4.73, HBA 5, HBD 1, PSA 69.35, QED 0.56
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: XRGILQWNFWIJNH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIKey: WMNDYRLAAULBQD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIKey: DYBVKNZWDVWANN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)c1
InChIKey: MQOMREFRIDXRLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1
InChIKey: GDJANRNMFHNVOW-DCPHZVHLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 2.76, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2cccs2)S1(=O)=O
InChIKey: HXLCTJVFRQYWNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 325.46, ALogP 2.83, HBA 5, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): CC(C)CC1n2cncc2CN([C@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: ARJPLPHVQBNIKZ-FWJOYPJLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 367.9, ALogP 3.99, HBA 4, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC(C)(C)O)S1(=O)=O
InChIKey: FPYFDKXCMNWPRU-HKALDPMFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 383.9, ALogP 3.1, HBA 5, HBD 1, PSA 75.43, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O
InChIKey: GVZKXJCNQYYFST-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 395.91, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccncc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: RTDGHNXXZKSIDE-OAHLLOKOSA-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 474.97, ALogP 6.04, HBA 6, HBD 1, PSA 83.03, QED 0.32
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DNKWCDIQIAAHIN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KJBQLZMMOXLQEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.2, ALogP 3.17, HBA 5, HBD 1, PSA 69.1, QED 0.79
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: LTTHKONSKZOOKY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.27, ALogP 4.53, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COC(=O)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: OAUKJLMQNWFXRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.21, ALogP 2.65, HBA 7, HBD 1, PSA 95.4, QED 0.72
Compound (SMILES): Cc1nc2nc(C(=O)Nc3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: CGSRJSMKGGALNH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.3, ALogP 4.12, HBA 6, HBD 2, PSA 98.2, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: GWRUOXQHIKZCTE-ZRCAFCQKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1
InChIKey: OLDDAHJZTORONS-ONTIZHBOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 3.54, HBA 6, HBD 3, PSA 100.28, QED 0.6
Compound (SMILES): COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: GHGFTZSRECGLSO-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.93, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
InChIKey: NHRLPAVZBKIQPV-CWQZNGJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.9, ALogP 3.37, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(CC2CC2)S1(=O)=O
InChIKey: GIBBMQIFJKTBNZ-WHUIICBVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.89, ALogP 3.74, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XDJLXXALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-XABNSEFBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated testosterone oxidation
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: RCFUEUCKJWLBKQ-BKSPAHHJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 514.02, ALogP 5.37, HBA 4, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)CO)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: RIESXOQQPSBSSY-JPYHZWLXSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 342.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.12, ALogP 5.85, HBA 5, HBD 1, PSA 76.8, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c12
InChIKey: DMYGECJTVMCGEP-HDICACEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in insect Sf9 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.56, ALogP 4.39, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1C
InChIKey: GQNZJQBYGQAYKX-JXFKEZNVSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): Cc1c(Br)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: AAPTVJGJZCKWPI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.25, ALogP 5.01, HBA 3, HBD 0, PSA 47.28, QED 0.61
Compound (SMILES): CCN(CC)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: ZWXDESIYMXGYSJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.3, ALogP 3.71, HBA 6, HBD 1, PSA 72.34, QED 0.73
Compound (SMILES): CCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: LSBBDZONKRZXGY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.27, ALogP 3.32, HBA 6, HBD 1, PSA 72.34, QED 0.77
Compound (SMILES): COCCN(C)c1nc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: KRWYTIWWBMYZRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.29, ALogP 2.95, HBA 7, HBD 1, PSA 81.57, QED 0.69
Compound (SMILES): Cc1nc2nc(N3CCCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: ZDFLBTOOJQTNSU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.28, ALogP 3.47, HBA 6, HBD 1, PSA 72.34, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: PNWAPPMSOGHJLK-JPYHZWLXSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 570.12, ALogP 6.88, HBA 4, HBD 0, PSA 56.57, 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)C#N
InChIKey: BCFFSQJVHOEAAU-MWSYKCOMSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 598.13, ALogP 6.26, HBA 5, HBD 0, PSA 65.8, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(CC4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: JXKLEENGOVSQKK-PZXMZKPCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 612.16, ALogP 6.51, HBA 5, HBD 0, PSA 65.8, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
InChIKey: KIUXAFWJYVVELR-JPYHZWLXSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 556.1, ALogP 6.49, HBA 4, HBD 0, PSA 56.57, QED 0.43
Compound (SMILES): CCC(CC)N1C[C@@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)[C@H](c2ccc(F)cc2F)C1
InChIKey: ZXZJSVKKBYHDOA-MWSYKCOMSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 584.15, ALogP 7.27, HBA 4, HBD 0, PSA 56.57, QED 0.36
Compound (SMILES): COCC(C)N1C[C@@H](C(=O)N2CCC3(CC2)O[C@H](C(C)(C)C#N)c2cc(C)c(Cl)cc23)[C@H](c2ccc(F)cc2F)C1
InChIKey: DSVBYGCIHQONRH-SPQMHFOWSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 586.12, ALogP 6.12, HBA 5, HBD 0, PSA 65.8, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: OVNJVYZXVSMONK-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.98, ALogP 5.38, HBA 7, HBD 1, PSA 87.96, QED 0.36
Compound (SMILES): Cc1nc2nc(N3CCSCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: QHCFSEJTDJDSGH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP89
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
InChIKey: SYNDQCRDGGCQRZ-VXLYETTFSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Binding affinity to human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 322.32, ALogP 2.72, HBA 5, HBD 4, PSA 102.15, QED 0.34
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.41, ALogP 2.48, HBA 5, HBD 0, PSA 90.71, QED 0.65
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.42, ALogP 3.25, HBA 6, HBD 2, PSA 92.79, QED 0.53
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 = 2377 nM (pChEMBL 5.619999885559082)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 451.4, ALogP 2.7, HBA 6, HBD 0, PSA 99.94, QED 0.64
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 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.02, ALogP 4.48, HBA 4, HBD 1, PSA 61.88, QED 0.65
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 3511 nM (pChEMBL 5.460000038146973)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.46, ALogP 1.9, HBA 6, HBD 0, PSA 107.78, QED 0.62
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 520.49, ALogP 2.33, HBA 7, HBD 0, PSA 120.67, QED 0.57
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 491.86, ALogP 3.19, HBA 7, HBD 0, PSA 99.42, QED 0.47
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]BTCP from human recombinant dopamine transporter expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XQGOSGUJZCQEOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.61, ALogP 5.39, HBA 5, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): C[C@]12CN(c3ncccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: LLQXHEKZEXNXRO-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human AR expressed in human LNCAP cells by transactivation assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.41, ALogP 2.54, HBA 7, HBD 0, PSA 99.42, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: WJDZKBLBXMMBPG-QPTFRZOZSA-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 whole cell path clamp method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.01, ALogP 4.95, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: FWHNGUFKFXDMER-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.65, ALogP 4.34, HBA 5, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PSSKPAZTPVDDNS-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.79, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: IQTBSLHTGJXWLW-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.7, ALogP 4.56, HBA 5, HBD 5, PSA 102.49, QED 0.24
Compound (SMILES): CC(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1
InChIKey: ILNUAJPKWXVLNB-JPBRBXQBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.73, ALogP 4.5, HBA 5, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: QICXKWLEAQCSEK-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 612.84, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.27
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: YLWBAAGWRILMKX-FWGANANOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 620.82, ALogP 3.78, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: FSQREXFFFRKDCI-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 592.76, ALogP 3.62, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: NWJNHJWSZAHOBB-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 607.77, ALogP 3.72, HBA 7, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: YFNHYENPPGZMJV-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 591.77, ALogP 3.79, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: VACCKGGBGSUGJZ-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 611.69, ALogP 5.29, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): COc1ccccc1N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O
InChIKey: LWYYRFSTHDYJTQ-YKZUFBCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: HVUSENQTTSYTSM-WJIXKWODSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): COc1cccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1
InChIKey: FRUZRFQTENRJJT-JPBRBXQBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: KHMCHMYWEFEWGH-JPBRBXQBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): COc1ccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1
InChIKey: WZNIQJLAQZGRNG-JPBRBXQBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: JNYDNVYRYGLEFM-IZDARVJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 674.79, ALogP 4.93, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: FPRUVWLYPRNZSM-IZDARVJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 641.23, ALogP 4.57, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: OUJNBZOVRLESMB-JPBRBXQBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: ZDEXTHTTXHQRPJ-TZJDENGASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 675.68, ALogP 5.22, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1
InChIKey: IEFNQMINVHIYBY-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 611.64, ALogP 4.97, HBA 6, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIKey: NLBLQQZAHZCPKB-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: SOGVSPVLCXEDPN-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O
InChIKey: XYPSUEPECMURMW-IGYGKHONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O
InChIKey: HYNKIPABGATMMG-IGYGKHONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIKey: OWKVOSMRWHCUBA-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIKey: UDFIABMZQYSCJE-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: XGQFYIAWNPUACI-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: SMMANAWVXZZNER-DZMJNENTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 649.86, ALogP 4.35, HBA 7, HBD 5, PSA 139.87, QED 0.17
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JKURHCLTNUAEBX-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 655.74, ALogP 5.69, HBA 6, HBD 3, PSA 107.97, QED 0.16
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: IZGCSYKADOJJHC-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 653.77, ALogP 6.42, HBA 5, HBD 3, PSA 98.74, QED 0.15