lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: BADHAWRYSSJDAG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.55, ALogP 2.9, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ncccn2)CC1
InChIKey: PMWQIIOHOWIEAH-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of CYP2J2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.37, ALogP 3.13, HBA 5, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(c2cnccn2)C1
InChIKey: SHGFMISVWSSDPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.48, ALogP 4.48, HBA 3, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ccncc2)CC1
InChIKey: VIVYDKNMRZTMHS-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of CYP2J2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.38, ALogP 3.73, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1
InChIKey: QCMYNIHAZUWGBC-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of CYP2J2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncc2)CC1
InChIKey: XBXUBZLJPGESQU-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of CYP2J2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.27, ALogP 4.14, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: CQVVMULTZQAZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): Cc1nn2c(N)c(-c3cccc(O)c3)cnc2c1-c1ccc(N2CCN(C)CC2)cc1
InChIKey: QIHAVNGHVXNRAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 3.41, HBA 7, HBD 2, PSA 82.92, QED 0.53
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCNCC5)c4)cnn3c2N)cc1
InChIKey: PDQSBODXIIIHSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 485.59, ALogP 4.26, HBA 8, HBD 3, PSA 109.81, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1
InChIKey: LEODTNLMHLRQCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.68, ALogP 3.93, HBA 9, HBD 2, PSA 135.16, QED 0.35
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1
InChIKey: MDBPVHFMWKYINB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 3, PSA 144.11, QED 0.32
Compound (SMILES): Cc1cccc(-c2noc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: LGGQAFOBZFUFIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.41, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): Cc1cccc(-c2noc(C3CCCN3C(=O)c3ccc(C)s3)n2)c1
InChIKey: MALNQGDQKFOVDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.45, ALogP 4.39, HBA 5, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): COc1cccc(-c2noc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: MBAGGIFLYQBGOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.41, ALogP 3.6, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): COCC(=O)N1CCCC1c1nc(-c2cccc(C)c2)no1
InChIKey: JZLUAPQUEFOVBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.35, ALogP 2.35, HBA 5, HBD 0, PSA 68.46, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CSCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: BDHPBNDYZSJFEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.81, ALogP 3.87, HBA 6, HBD 0, PSA 72.37, QED 0.7
Compound (SMILES): O=C(c1cccs1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: PFVHJRXWVNVUQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.84, ALogP 4.43, HBA 5, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): CO[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-LORLDUPWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CCO[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: WENDCZGTMDYGJP-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 305.42, ALogP 1.68, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: DZMTYTTXHAHNGW-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 348.45, ALogP 1.35, HBA 5, HBD 1, PSA 85.67, QED 0.83
Compound (SMILES): CCN(CC)C(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: QEKKKXUZNAAZRJ-CRSSFMPFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.5, ALogP 2.13, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): COc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DPDYQDPIBOABCX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.58, ALogP 2.91, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: FNEPKOHTWFANAW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 479, ALogP 3.55, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4Cl)CC3)cc2)CCOCC1
InChIKey: HQIAPHYTAVZNQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479, ALogP 3.55, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): Cc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: HCEJOINDKHKFPT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 458.58, ALogP 3.21, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VOEXELGKQPYTIN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.9, ALogP 4.43, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-ILRUXTBWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: YYFWEVOTTPIJNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.78, ALogP 6.51, HBA 3, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): COCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1
InChIKey: YXLKDESGHOQYDJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.67, ALogP 4.62, HBA 9, HBD 2, PSA 110.25, QED 0.31
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1
InChIKey: PRFCJLMTRMJJIY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 4.69, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2noc(C3CCCCN3C(=O)c3cccs3)n2)c1
InChIKey: OIJLYBZKNPMTTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 364.43, ALogP 4.04, HBA 6, HBD 0, PSA 83.02, QED 0.7
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: DXELGXFXHMQBIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 436.7, ALogP 4.04, HBA 6, HBD 0, PSA 77.05, QED 0.62
Compound (SMILES): Cc1cccc(-n2nnc(C3CCCCN3C(=O)C3CCC3)n2)c1
InChIKey: JYKXKWCFKDKPBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 325.42, ALogP 2.82, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: XVJPCAVZRFERNW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.83, ALogP 3.17, HBA 5, HBD 0, PSA 63.91, QED 0.86
Compound (SMILES): O=C(C1CCCC1)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1
InChIKey: JZKLCRLGOXZBRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 359.86, ALogP 3.56, HBA 5, HBD 0, PSA 63.91, QED 0.84
Compound (SMILES): CO[C@@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-JQZPJOISSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CO[C@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-NAJUNDFMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4C(F)(F)F)CC3)cc2)CCOCC1
InChIKey: DDSDNLBIGCANQU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.55, ALogP 3.92, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCOc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DNPNWGZXJBALIP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.61, ALogP 3.3, HBA 7, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4O)CC3)cc2)CCOCC1
InChIKey: FSVPEOOPDJVOOW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 2.6, HBA 7, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4-c4ccc(F)cc4)CC3)cc2)CCOCC1
InChIKey: ODGSTGNVDAZIJX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 538.64, ALogP 4.71, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1
InChIKey: CQBDMXYZNLJUFT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 330.44, ALogP 4.56, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CN[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H]1CCC(=O)[C@@H]2O3
InChIKey: UDUUTPVGZGPZHK-YPSFTXJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.3, ALogP 1.36, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): O=C1CC[C@@H]2[C@H]3c4c(ccc(O)c4O[C@@H]13)C[C@H]2NCC1CC1
InChIKey: NZQNKNYYLWWVAO-GWLLULGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 299.37, ALogP 2.14, HBA 4, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)C1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: JUNWVTKDXNTEJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 533.88, ALogP 6.91, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C
InChIKey: URTQOVWDFKPXTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.85, ALogP 6.14, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2c2nnn(-c3cccc(Cl)c3)n2)s1
InChIKey: FMXZIHDJQYBDIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.87, ALogP 3.66, HBA 6, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: YMGRYTQKELQAHR-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.41, ALogP 1.21, HBA 5, HBD 1, PSA 82.43, QED 0.79
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: ZLOXYEZYWCTXHU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc45)CC3)cc2)CCOCC1
InChIKey: XZDDXHHQKBWEQB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2501 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.61, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
InChIKey: PYJCXRBSZSSHDD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.22, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(OC)c1
InChIKey: JOMDWNBZLUPPTA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 2.92, HBA 8, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): COc1ccc(OC)c(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
InChIKey: ATIAZZHHFGJINP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 504.61, ALogP 2.92, HBA 8, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.29
Compound (SMILES): CN(C)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H]1CCC(=O)[C@@H]2O3
InChIKey: CSVLEYSXJQMIOF-UEVPNFDOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 273.33, ALogP 1.7, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@H]2[C@H]1CCC(=O)[C@@H]2O3
InChIKey: VRIULMSJRSWRDW-JBYDNAENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: Ki = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): CN[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@@]12O
InChIKey: QZHUAWRQHJKQMI-UEEZHKSASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.3, ALogP 0.47, HBA 5, HBD 3, PSA 78.79, QED 0.69
Compound (SMILES): O=C1CC[C@@]2(O)[C@H](NCC3CC3)Cc3ccc(O)c4c3[C@H]2[C@H]1O4
InChIKey: GXNVNSDJAHJVRA-HUHSQHJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 315.37, ALogP 1.26, HBA 5, HBD 3, PSA 78.79, QED 0.78
Compound (SMILES): CN(C)[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@]21O
InChIKey: CGWHWXOGSRSKEI-SHPPOPEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.33, ALogP 0.82, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): C[C@@H](O)NC(=O)C1CC(C)(C)N(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: DIDXRIJBHXOGGD-CKAQCJTGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.87, ALogP 6.53, HBA 4, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: ZDSQJKATGRXWKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.86, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3Cc4cc5ccccc5n4[C@]3(C)CC[C@@H]12
InChIKey: NEPLKJAINOWIJL-IZZOUOQSSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK expressed in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.49, ALogP 5.33, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)c2[nH]ncc2[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: TYZNGDLYLRYJCS-UONOGXRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.86, ALogP 3.18, HBA 4, HBD 1, PSA 83.13, QED 0.9
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(=O)[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: TYZNGDLYLRYJCS-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.86, ALogP 3.18, HBA 4, HBD 1, PSA 83.13, QED 0.9
Compound (SMILES): CC(C)[C@@H]1c2cn[nH]c2C(=O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NEUBWALUOOQMFO-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.83, ALogP 2.65, HBA 4, HBD 1, PSA 83.13, QED 0.92
Compound (SMILES): COc1ccc(C(C)C)cc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DNOKLXCRZPAPJH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.66, ALogP 4.03, HBA 7, HBD 2, PSA 105.17, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIKey: UFKFLDDRYBWLPH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: VCKIKUWRRCAZBI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCN(C5CC5)CC4)cc3)CC2)cc1
InChIKey: HMVRHAWMVBUIKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.65, ALogP 2.3, HBA 8, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): Clc1ccc(N2C[C@@H]3C[C@H]2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): Clc1ccc(N2C[C@H]3C[C@@H]2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-RNFRBKRXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1
InChIKey: WKMLUGOFDWMYKZ-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 224.69, ALogP 1.02, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@]21O
InChIKey: XPRKYCPOASGVCM-TWKWOARYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 329.4, ALogP 1.6, HBA 5, HBD 2, PSA 70, QED 0.88
Compound (SMILES): O=C1CC[C@@]23OCCN(CC4CC4)[C@@H]2Cc2ccc(O)c4c2[C@H]3[C@H]1O4
InChIKey: CWIDPMIXWFCKMC-DJABAAGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 2.01, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): CN1CCO[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc(c5[C@@H]42)C[C@@H]13
InChIKey: OJFSPPAOLNIANA-NQZOLGFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.34, ALogP 1.23, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): O=C1CC[C@]23OCCN4CC[C@@]25c2c(ccc(O)c2O[C@@H]15)C[C@@H]43
InChIKey: WHHABWIVYGQQPU-XFKAJCMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from kappa opioid receptor in Hartley guinea pig cerebellum by liquid scintillation counter
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.35, ALogP 1.15, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c(-c3c(C)nn(C)c3C)[nH]c3ccc(OC)cc13)O2
InChIKey: NVVYGAOHSAGFRS-WSDLNYQXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.52, ALogP 4.56, HBA 6, HBD 3, PSA 110.27, QED 0.38
Compound (SMILES): CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3O2)ccc(O)c1O
InChIKey: MVHAAGZZSATGDD-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human recombinant full length ERalpha
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 326.39, ALogP 4.38, HBA 4, HBD 3, PSA 69.92, QED 0.58
Compound (SMILES): CC1C(=O)c2[nH]ncc2C(C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MXCHFWLKPVDOPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.36, ALogP 2.77, HBA 4, HBD 1, PSA 83.13, QED 0.88
Compound (SMILES): CC1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OFWZIXOHGWMONG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.39, ALogP 3.16, HBA 4, HBD 1, PSA 83.13, QED 0.86
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIKey: WXNWNNKHEJMQOM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.55, ALogP 2.58, HBA 6, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): C=CCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: ZUERCGBCDFBAQX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.57, ALogP 1.38, HBA 7, HBD 2, PSA 116.25, QED 0.35
Compound (SMILES): C#CCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: KURIXYQCCHLXJD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 463.56, ALogP 0.82, HBA 7, HBD 2, PSA 116.25, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)CC1
InChIKey: YOEUGEBWOYBNPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.71, ALogP 2.84, HBA 7, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1
InChIKey: WKMLUGOFDWMYKZ-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 224.69, ALogP 1.02, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1.[I-]
InChIKey: BDQRCADDNGPCNL-OZZZDHQUSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 239.73, ALogP 1.17, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(N3C[C@@H]4C[C@H]3CN4)nn2)cc1
InChIKey: UNNFMHIMJIHAMM-STQMWFEESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 252.32, ALogP 1.69, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1.[I-]
InChIKey: FHDXZGSLWZLETO-YYLIZZNMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 281.38, ALogP 2.18, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-ZIAGYGMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): C[N+]1(C)C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1.[I-]
InChIKey: FHDXZGSLWZLETO-CTHHTMFSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 281.38, ALogP 2.18, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: GITVQUOQRHRGQQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.42, ALogP 3.28, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1
InChIKey: GQKMWAFJWXSCNB-VULFUBBASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 534.58, ALogP 5.85, HBA 7, HBD 3, PSA 123.16, QED 0.24
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c(-c3c(C)nn(C)c3C)[nH]c3c(F)cc(OC)cc13)O2
InChIKey: QVKXSOFEMBBXIZ-SRZZPIQSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 489.51, ALogP 4.7, HBA 6, HBD 3, PSA 110.27, QED 0.36
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5cccnc5)cc4C3=O)c2c1
InChIKey: JWALCFOAEPZSCR-DHRITJCHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 552.57, ALogP 5.99, HBA 7, HBD 3, PSA 123.16, QED 0.23
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIKey: OPSZTODLQOKVPE-ZCTHSVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 646.7, ALogP 5.93, HBA 8, HBD 3, PSA 139.81, QED 0.19
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIKey: CCUOOSWBLWZDMN-UZWMFBFFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 659.75, ALogP 5.84, HBA 8, HBD 3, PSA 133.82, QED 0.2
Compound (SMILES): COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: XYPJLNXIABOGTO-UZWMFBFFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 661.76, ALogP 6.09, HBA 8, HBD 3, PSA 133.82, QED 0.16
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIKey: NPQPJCWZDJSQHJ-UXHLAJHPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 664.69, ALogP 6.07, HBA 8, HBD 3, PSA 139.81, QED 0.19
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: YKPMNBJYASHWAN-ZCTHSVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 679.75, ALogP 6.23, HBA 8, HBD 3, PSA 133.82, QED 0.16
Compound (SMILES): COc1ccc2[nH]cc(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIKey: BIAXGJMYDHOWPN-RWPZCVJISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 551.6, ALogP 4.82, HBA 6, HBD 3, PSA 116, QED 0.31
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: HGCIAEDEQLOQDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.84, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: HMEJFKBSLZUVMF-GHMZBOCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.29, ALogP 4.45, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): CC(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OPEFYDWQQPVVGM-SJORKVTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2302 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.46, ALogP 4.04, HBA 4, HBD 1, PSA 83.13, QED 0.8
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1C1CC1
InChIKey: XBZGUMRHZRKIKL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.43, ALogP 3.55, HBA 4, HBD 1, PSA 83.13, QED 0.81
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C2CC2)c2cn[nH]c21
InChIKey: JFPODFASUGTOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.36, ALogP 2.16, HBA 5, HBD 1, PSA 96.02, QED 0.87
Compound (SMILES): C[C@@H]1c2cn[nH]c2C(=O)[C@H](C)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: RSEQEACXQZGJOR-SFYZADRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 18334 nM (pChEMBL 4.739999771118164)
Descriptors: MW 374.34, ALogP 2.16, HBA 5, HBD 1, PSA 96.02, QED 0.87
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCc2ccccc2C1
InChIKey: ISXZSJVTKFNYSR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.64, ALogP 2.32, HBA 7, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC1)CC2
InChIKey: SAXMIJMROZDLCS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 587.7, ALogP 2.33, HBA 9, HBD 2, PSA 134.71, QED 0.37
Compound (SMILES): CC1CN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC(C)N1
InChIKey: XFAVBLSYPFKCGW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 508.64, ALogP 0.94, HBA 8, HBD 3, PSA 128.28, QED 0.4
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CC(C)NC(C)C4)CC3)cc2)CC1
InChIKey: IMRHHKFKEFFZON-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.74, ALogP 0.87, HBA 9, HBD 3, PSA 131.52, QED 0.31
Compound (SMILES): C[C@@H]1COC[C@H](C)N1C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: BKCSZOHESJTBQU-HDICACEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 509.63, ALogP 1.37, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)nn1
InChIKey: YAAICMUDFYIZAV-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3sccc3c2)nn1
InChIKey: SLGFKQGLWGSOOE-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: YFKOVEAYCFZGHJ-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ccc3c2)nn1
InChIKey: QFTDXJSULDICOM-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as activation of current by voltage clamp method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: SJTHJFXLNKJCTG-MANSERQUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.91, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FYFDTQHKJZKAAF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.41, ALogP 0.88, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(=O)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: KTCZUFKYOCWWRZ-NEPJUHHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2361 nM (pChEMBL 5.630000114440918)
Descriptors: MW 402.4, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.85
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-CVEARBPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 6704 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): CC(=O)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: BBYYDINTRXZVIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.62, ALogP 0.42, HBA 8, HBD 2, PSA 136.56, QED 0.42
Compound (SMILES): CC(C)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: SOPJLCCBZBCHFQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 522.67, ALogP 1.28, HBA 8, HBD 2, PSA 119.49, QED 0.42
Compound (SMILES): COCCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: BTDOGCFKKXBYKB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.67, ALogP 0.52, HBA 9, HBD 2, PSA 128.72, QED 0.36
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCc2ccccc2)CC1
InChIKey: QJQSFVGRKOULTN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.74, ALogP 2.12, HBA 8, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCO)CC1
InChIKey: PXTTXJDSBQDLQB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524.64, ALogP -0.13, HBA 9, HBD 3, PSA 139.72, QED 0.33