lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: BRAKSBIYJHCMPL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.32, ALogP 2.18, HBA 8, HBD 1, PSA 109.06, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: DVZMVUPDOIJUSH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.33, ALogP 2.35, HBA 7, HBD 2, PSA 111.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: WJBVKTYQLWGNGE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.31, ALogP 2.7, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2cc(CO)ccc2n1C1CCC1
InChIKey: WMPGRCGEFQMAES-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 285.31, ALogP 1.89, HBA 7, HBD 2, PSA 102.99, QED 0.76
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: MQSYHYCVDAAECA-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 359.5, ALogP 1.25, HBA 6, HBD 1, PSA 76.6, QED 0.63
Compound (SMILES): N#Cc1ccc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: XLDZKRPMFZMILK-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.51, ALogP 1.12, HBA 7, HBD 1, PSA 100.39, QED 0.6
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2cccnc2)CC1.O=C(O)C(F)(F)F
InChIKey: YFPWHPWXPKGOJF-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 4767 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.49, ALogP 0.65, HBA 7, HBD 1, PSA 89.49, QED 0.61
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(COc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: BNWJVMROQOSUAY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.5, ALogP 1.09, HBA 7, HBD 1, PSA 85.83, QED 0.59
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)nc3)nc2c1
InChIKey: KGMMJCMTTLXJLR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.47, ALogP 5.38, HBA 7, HBD 3, PSA 91.41, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cn3)nc2c1
InChIKey: RTLVOQTYFNGFIY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.47, ALogP 5.38, HBA 7, HBD 3, PSA 91.41, QED 0.32
Compound (SMILES): FC(F)(F)c1cnc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: CCCMIDUAEDVYME-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.47, ALogP 5.38, HBA 7, HBD 3, PSA 91.41, QED 0.32
Compound (SMILES): Clc1cnc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: GWMLTDIKRRDXOE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.92, ALogP 5.01, HBA 7, HBD 3, PSA 91.41, QED 0.36
Compound (SMILES): C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HMSMTLNPCAHHGP-ADWPLSAPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.57, ALogP 0.21, HBA 13, HBD 5, PSA 190.67, QED 0.26
Compound (SMILES): C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@@H]3C[C@@]21O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VIWQCBZFJFSCLC-YRXJMFGJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.57, ALogP 0.21, HBA 13, HBD 5, PSA 190.67, QED 0.26
Compound (SMILES): C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VIWQCBZFJFSCLC-ADWPLSAPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.57, ALogP 0.21, HBA 13, HBD 5, PSA 190.67, QED 0.26
Compound (SMILES): CO[C@@]12C[C@@H]3C(=O)[C@@](C)(C1)OC(O2)[C@H]3COC(=O)c1ccccc1
InChIKey: BCPSDKWCITVQOP-IDNXCJIVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.35, ALogP 1.93, HBA 6, HBD 0, PSA 71.06, QED 0.78
Compound (SMILES): COc1ccc(C(C)=O)c(O)c1
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(N[C@H](CNC[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1
InChIKey: FZIDUWWIFBUCIN-ZEQRLZLVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 565.72, ALogP 4.56, HBA 9, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): O=C(N[C@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1
InChIKey: FZIDUWWIFBUCIN-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 565.72, ALogP 4.56, HBA 9, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): O=C(N[C@@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1
InChIKey: FZIDUWWIFBUCIN-DNQXCXABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 565.72, ALogP 4.56, HBA 9, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): O=C(NC(Cc1ccccc1)CN(CC(Cc1ccccc1)NC(=O)OCc1cncs1)CC(Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIKey: YKGANGZPZGMFOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 840.07, ALogP 7.27, HBA 13, HBD 3, PSA 156.9, QED 0.06
Compound (SMILES): CC(C)(C)CN(CC(Cc1ccccc1)NC(=O)OCc1cncs1)CC(Cc1ccccc1)NC(=O)OCc1nccs1
InChIKey: XBOFJPSCQGVLPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 635.86, ALogP 6.32, HBA 9, HBD 2, PSA 105.68, QED 0.16
Compound (SMILES): CC(C)(C)CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: XBOFJPSCQGVLPB-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 635.86, ALogP 6.32, HBA 9, HBD 2, PSA 105.68, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: KIMHJUCTTIEANQ-KZJSRBBCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.32, ALogP 2.06, HBA 6, HBD 4, PSA 124.29, QED 0.36
Compound (SMILES): COc1cc(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O)ccc1O
InChIKey: NFSDQICEPLDULQ-BBOMDTFKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 2.06, HBA 7, HBD 4, PSA 133.52, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)O[C@H](C(=O)O)[C@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: KPKHMGUZUPELJC-RXYMDKBQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33436
Assay: Inhibition of gelatinolytic activity of MMP2 in rat lung homogenate after 40 mins by SDS-PAGE preincubated for 30 mins
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 538.46, ALogP 2.73, HBA 10, HBD 6, PSA 200.28, QED 0.14
Compound (SMILES): COc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1
InChIKey: UGWBEJYDDMKSAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.44, ALogP 3.94, HBA 7, HBD 1, PSA 77, QED 0.51
Compound (SMILES): O=C(c1cccnc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: KNUHVKZXMUUEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.4, ALogP 3.32, HBA 7, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): O=C(c1ccncc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: QDJKCEZMCNAFSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.4, ALogP 3.32, HBA 7, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): O=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(Cl)sc12
InChIKey: HWFLOIWTEDBAFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.89, ALogP 4.64, HBA 7, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: TWNISLQLWKPWDI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.46, ALogP 3.57, HBA 8, HBD 2, PSA 93.79, QED 0.52
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccco1
InChIKey: MPWADXHKWGRJAZ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.5, ALogP 4.46, HBA 5, HBD 3, PSA 87.39, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1
InChIKey: YFRSUTAFXANULP-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.57, ALogP 4.24, HBA 5, HBD 3, PSA 79.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCc1ccccc1
InChIKey: XKDPEQFQSLZVJW-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: PULBQTCEWMDDKC-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 4.74, HBA 5, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1
InChIKey: OOLQOYHCEMONID-XNTDXEJSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 566.66, ALogP 6.58, HBA 6, HBD 3, PSA 126.46, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1
InChIKey: KLAOJPFJEJJZAC-QGOAFFKASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 577.69, ALogP 6.38, HBA 6, HBD 3, PSA 126.21, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of biotinylated-VEGF-A125 from NRP1 b1 domain by cell-free assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H]4C[C@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LVOHHKIFPDWJJY-NLJOTIRTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.11, ALogP 4.47, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: XRCOCSDAHSAQTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CN1CCCCC1CN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: XQVMSBNONFRXFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.82, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(Cl)cc1
InChIKey: GIMFULQWEVUBEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BVVYFGNETCYNNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 356.3, ALogP 4.11, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCN2CCCCCC2)C1=O
InChIKey: DEWALVCCVMLGFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: MQISIMYBHGTURV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): C/C(=C/c1coc2nc(N)nc(N)c12)c1cccc2ccccc12
InChIKey: BETPLGQRWYWUDW-LUAWRHEFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 4.1, HBA 5, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.54, ALogP 5.03, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccccc3Cl)[nH]2)cc1
InChIKey: DVTBLOTZNMETOX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.91, ALogP 5.8, HBA 2, HBD 2, PSA 65.98, QED 0.4
Compound (SMILES): CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IZKNYADXWAWXCN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.53, ALogP 5.22, HBA 3, HBD 3, PSA 86.21, QED 0.41
Compound (SMILES): CCCCc1cnc(C(CCCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: DHDWHBGBFRLMTK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.55, ALogP 6.63, HBA 2, HBD 2, PSA 65.98, QED 0.38
Compound (SMILES): CCCCc1cnc(C(CCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: XFCSJKSTWDYDMU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 390.53, ALogP 6.24, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: SPRIJBKIYWTZNZ-KRWDZBQOSA-N
Target: Lys-gingipain (SINGLE PROTEIN), Porphyromonas gingivalis (strain ATCC 33277 / DSM 20709 / JCM 12257)
UniProt: B2RLK2
Assay: Fluorogenic Assay: Buffer: pH=7.5, 100 mM Tris-HCl, 75 mM NaCl, 2.5 mM CaCl2, 10 mM cysteine, 1% DMSO after all additions. Protein: 0.1 nM Kgp, isolated from culture of Porphyromonas gingivalis, as described in Pike et al. J. Biol. Chem. 1994, 269(1), 406, and Potempa and Nguyen. Current Protocols in Protein Science. 2007, 21.20.1-21.20.27. Fluorogenic substrate: 10 uM Z-His-Glu-Lys-MCA. Time=90 minutes. Temperature=37° C. Each compound: 10 concentrations, starting at either 100 uM or 100 nM, with lower concentrations generated by serial 3-fold dilutions. By testing a range of concentrations for each compound, the concentration required to inhibit the activity of lysine gingipain by 50% (the IC50) was determined. Under the described assay conditions, signal-to-noise was excellent, and Z factor was greater than 0.6.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 397.5, ALogP 3.9, HBA 6, HBD 2, PSA 94.31, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1
InChIKey: HIIVUZRNMMABGG-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 467.57, ALogP 4.78, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1
InChIKey: HMWNNRGLQQFFPN-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.57, ALogP 4.24, HBA 5, HBD 3, PSA 79.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1
InChIKey: LMXFTCYGVHDWNT-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.51, ALogP 3.59, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1
InChIKey: BRXXHSMZWQFXJQ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): c1ccc(-c2ccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)cc2)cc1
InChIKey: FBYVWPPEENYVFP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2cccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)c2)cc1
InChIKey: YMKDCAYLGKAORC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2ccccc2OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: QTXPSJZUMKDMGD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: RBDSAWBTGMXGTK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 1, PSA 48.95, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(CCN3CCCCCC3)C2=O)cc1
InChIKey: INKAJKATDMQGKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: ULMBXLAVXIEGRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.43, ALogP 2.81, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: GPOXSHFDBBJUJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 355.4, ALogP 3.82, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccccc1
InChIKey: NBYFBVZSSQUNTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.41, ALogP 2.8, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(F)c1
InChIKey: HLJDGDVDXPMCOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)cc1
InChIKey: XNCGQUVERWAFRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): N#Cc1c(N)cc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: LMFRJXHSGGPLGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 249.28, ALogP 2.27, HBA 4, HBD 3, PSA 104.51, QED 0.58
Compound (SMILES): CCCCc1cnc(C(Cc2ccc(-c3ccccc3C(=O)O)cc2)C(C)C)[nH]1
InChIKey: FGLQQIPVIQVKNL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.53, ALogP 6.1, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): CCCCc1cnc(Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: XAJCVALHIXBJPE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.71, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CCCCc1cnc(CCCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: JJXCRKAGKCZXLR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.47, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCCc1cnc(/C=C/c2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: UHYTWWXQVMCSAC-SDNWHVSQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(-c3ccccc3)[nH]2)cc1
InChIKey: MPOMHLWNVYEWLR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.44, ALogP 5.23, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(CCc2ccccc2)cc1
InChIKey: AKRPUMDJXZZYRZ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: LHCFSNPXYUWJLQ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.58, ALogP 4.11, HBA 5, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(N2CCCC2)c1
InChIKey: DYXJOAWSFXOAAY-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.58, ALogP 4.11, HBA 5, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: CLADBLWFXVASRD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.49
Compound (SMILES): COc1cc(OC)cc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: IWORSPYCCXFFAN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1OC
InChIKey: NTHBZKNEJJJYGF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1OC
InChIKey: JFRSZDORAGVQRA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YVOORFIEOOKETM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccccc2)nc(C#N)n1
InChIKey: IUPDRSKJKKTVKP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.97, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccccc2C(F)(F)F)nc(C#N)n1
InChIKey: IJNQZOFEOIIHFT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIKey: YAQSQYLEPKUMCU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: AKJKYYDGUADZBI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2Cl)nc(C#N)n1
InChIKey: UGHCHTVKJJSBOZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)c(OCC)c1
InChIKey: HLJJIAHWHFVNJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO
InChIKey: FPAGTDZCHLDYCL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.49, ALogP 3.81, HBA 7, HBD 2, PSA 79.99, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC(C)C)c1
InChIKey: CXPKYGRXQJDDNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 5.48, HBA 6, HBD 1, PSA 59.76, QED 0.52
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: RVSXZFNWIKKCIQ-JCYYIGJDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 1000 uM ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 887.13, ALogP -0.65, HBA 13, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cccc(-c2ccncc2)c1)C(N)=O
InChIKey: DYGFSCBDKCOJFV-CKOYEXALSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 865.1, ALogP 0.31, HBA 10, HBD 13, PSA 351.3, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cccc(-c2ccnc(N)n2)c1)C(N)=O
InChIKey: JMGYGTNBCVNXBS-XWHIBYANSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 881.1, ALogP -0.71, HBA 12, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1cn(-c2ncnc3[nH]cnc23)nn1)C(N)=O
InChIKey: VTDJGOYURXDJNJ-TWJOJJKGSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 897.06, ALogP -2.5, HBA 15, HBD 14, PSA 423.58, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: MAAJGIGLUACQAJ-DQVPDUJDSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1511.89
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZENNWRXLFOADLL-FKXYCMAXSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1640.06
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: FVIWEOUHYRAQKY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YYKAPLBODOAMOB-RLRPEEDVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 5.84, HBA 5, HBD 1, PSA 76.13, QED 0.31
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: INLPLNTVEWQQRU-NGIFANIDSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.65, ALogP 5.23, HBA 6, HBD 1, PSA 89.02, QED 0.34
Compound (SMILES): Cc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: ZJQRCBHYKYNYON-UEBLJOKOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.64, ALogP 4.63, HBA 7, HBD 1, PSA 101.91, QED 0.36
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1
InChIKey: YXUCVBFMUXLRDL-AWXSUDRSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.57, ALogP 5.06, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIKey: WCUAFHYQNZBNRN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 482.97, ALogP 3.74, HBA 7, HBD 2, PSA 110.69, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIKey: FPAJMJGGDZGJPZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.65, ALogP 5.11, HBA 8, HBD 2, PSA 105.93, QED 0.29
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIKey: NYMPDEKHLLUZPU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.71, ALogP 4.74, HBA 9, HBD 1, PSA 102.07, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccccc1Cl)C(F)(F)F
InChIKey: ZLOZBOGSCGGPFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.74, ALogP 3.74, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(Cl)c1)C(F)(F)F
InChIKey: YFYONHYUUJDOCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.74, ALogP 3.74, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(Cl)cc1)C(F)(F)F
InChIKey: BJSHRSBHYAVRGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 351.74, ALogP 3.74, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(Br)c1)C(F)(F)F
InChIKey: WYMPMNZWERFHGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.19, ALogP 3.85, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(Br)cc1)C(F)(F)F
InChIKey: BPNCIVZQFUIDBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.19, ALogP 3.85, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: PJYHHWIDLOBSMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.32, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccncc2)no1
InChIKey: DWVNKZJYXAUGJZ-LXKWBGADSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39