lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1cccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)c1
InChIKey: HBMVVSIRAWANKI-RPLLCQBOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.59, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): COC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: GXKJYSCBVVVXFY-JYFHCDHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.57, ALogP 4.67, HBA 7, HBD 1, PSA 96.44, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3ccc(C4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OPSZWJQUFHXVBA-LITSAYRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 479.62, ALogP 6.61, HBA 5, HBD 1, PSA 70.14, QED 0.35
Compound (SMILES): Nc1nc2cc(-c3ccc(CCC4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: APZCXJQGHVIROB-QCENPCRXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 507.68, ALogP 7.08, HBA 5, HBD 1, PSA 70.14, QED 0.29
Compound (SMILES): Nc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: WTRBPPZFGGFRNM-LBNVMWSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.6, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.37
Compound (SMILES): CC(C)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: WWPKSOZODYTMPO-LBNVMWSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.61, ALogP 6.15, HBA 5, HBD 1, PSA 70.14, QED 0.35
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OBJZAQZWSSSART-BHDXBOSCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 515.66, ALogP 6.74, HBA 5, HBD 1, PSA 70.14, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GIQXKAXWRLHLDD-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 552.71, ALogP 3.42, HBA 7, HBD 5, PSA 153.75, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRGNGOBHHWKRFH-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VP16 tagged-VDR-LBD after 16 hrs by luciferase reporter gene based transcription assay
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 552.71, ALogP 2.86, HBA 8, HBD 5, PSA 153.75, QED 0.31
Compound (SMILES): Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: QLTCKDVHRJIRHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 by GTP-gamma-S binding assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 367.49, ALogP 3.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEUBYUDIYWBPI-HQKUAFLWSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 770.87, ALogP 1.89, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O
InChIKey: IWISRWPEVRRXIO-ANCJGQNFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.48, ALogP 5.72, HBA 5, HBD 2, PSA 75.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: MFEYEMJHPUUNEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GKFZCIMPMVFMLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.33, ALogP 1.17, HBA 4, HBD 3, PSA 115.28, QED 0.74
Compound (SMILES): Nc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AEQGYCNJSFFQEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.35, ALogP 1.56, HBA 4, HBD 4, PSA 127.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: OAXQSXKAAXUOFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.45, ALogP 2.66, HBA 5, HBD 3, PSA 130.72, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: WQBFMGOWUXIOSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.44, ALogP 2.8, HBA 5, HBD 3, PSA 130.72, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: ZALMFWQHIQUZOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 454.9, ALogP 3.31, HBA 5, HBD 3, PSA 130.72, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: UTFZXISYQYPAEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.35, ALogP 3.42, HBA 5, HBD 3, PSA 130.72, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIKey: YIBCANYWXNDXHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.45, ALogP 2.57, HBA 7, HBD 3, PSA 173.86, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: AETBZXKNLNTEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.48, ALogP 2.97, HBA 5, HBD 3, PSA 130.72, QED 0.58
Compound (SMILES): COc1ccc2c(c1)/C(=N/c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: IVZDIJOFMITBFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.48, ALogP 2.67, HBA 6, HBD 3, PSA 139.95, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: MKXLSNNZIAXFSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 514.36, ALogP 3.81, HBA 5, HBD 4, PSA 142.75, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIKey: ZZGZXKHCFDTMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 480.46, ALogP 2.96, HBA 7, HBD 4, PSA 185.89, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: UQUWAROTJVYLFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 449.49, ALogP 3.36, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): COc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: RLFZXDWPWMEAQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.49, ALogP 3.06, HBA 6, HBD 4, PSA 151.98, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: XKAQRWFXAWNZKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 441.58, ALogP 5.44, HBA 5, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: WMPOYDYTKCFORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.6, ALogP 5.83, HBA 5, HBD 0, PSA 37.71, QED 0.31
Compound (SMILES): Cl.O=C(CCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: HOTMQGRIKYVWCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to recombinant 5-HT2C receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.55, ALogP 5.13, HBA 5, HBD 1, PSA 48.71, QED 0.43
Compound (SMILES): Cl.O=C(CCCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: OGPCEZKIXQTBRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.58, ALogP 5.52, HBA 5, HBD 1, PSA 48.71, QED 0.38
Compound (SMILES): CN1CCCN(Cc2ccc(CN)cc2)CC1
InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 490000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 233.36, ALogP 1.28, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): O=C(N1CCCCCC1)N1CCNCC1
InChIKey: JUXPKLBIQOHCHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 211.31, ALogP 0.89, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Nc1cc(C(F)(F)F)ncn1
InChIKey: FIAIKJQZLXLGCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 670000 nM (pChEMBL 3.1700000762939453)
Descriptors: MW 163.1, ALogP 1.08, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1
InChIKey: TWFFUNAOPDQCSB-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha in human MDA-MB-468 cells assessed as reduction in phosphocholine level after 24 hrs by NMR analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.62, ALogP 3.63, HBA 4, HBD 0, PSA 12.96, QED 0.75
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3C#N)c(F)c2)CC1
InChIKey: IIVUZDODNKDQAS-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha in human MDA-MB-415 cells assessed as reduction in phosphocholine level after 24 hrs by NMR analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.62, ALogP 3.64, HBA 5, HBD 0, PSA 36.75, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(C)C
InChIKey: QKFUCROVTLGTAV-VOIOCNMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A Q30H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 778.91, ALogP 6.97, HBA 9, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: ZXNSGRMQSJUSGX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human TYK2 JH2 domain pseudokinase
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.41, ALogP 1.89, HBA 10, HBD 1, PSA 123.09, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1
InChIKey: YLOHWEBOWAAUCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 621.67, ALogP 4.51, HBA 8, HBD 1, PSA 113.96, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BBRINJUWZRLWKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 627.69, ALogP 3.31, HBA 8, HBD 1, PSA 121.8, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(C(=O)O)cc1
InChIKey: NZTAZJDYGSXAMS-WUFINQPMSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 560.69, ALogP 6.48, HBA 6, HBD 1, PSA 97.66, QED 0.19
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12
InChIKey: RJVXWJADDFXFIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317 residues) measured after 20 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIKey: AUNVTZZLENFGSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human recombinant PARP1 assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1 hr by plate reader assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.38, ALogP 3.57, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)cc12
InChIKey: RDAGLFLFHKNHGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human recombinant PARP1 assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1 hr by plate reader assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.46, ALogP 3.25, HBA 3, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCC(N(C)C)CC4)cc3)cc12
InChIKey: ZAVBKFISCRSHAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human recombinant PARP1 assessed as incorporation of biotinylated-NAD+ onto immobilised pseudo substrate histone preincubated for 10 mins followed by biotinylated-NAD+ addition measured after 1 hr by plate reader assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.52, ALogP 4.03, HBA 3, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): N=C(N)NC(=N)N/C(=N/O)c1nonc1N
InChIKey: QDFLGWBZRQJVTM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 227.19, ALogP -2.2, HBA 8, HBD 7, PSA 195.31, QED 0.12
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)c1ccccc1N
InChIKey: YTZSEUAWBCUYCT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 261.25, ALogP -0.02, HBA 8, HBD 5, PSA 159.43, QED 0.17
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)N1CCCN=C1N
InChIKey: XZALCVQZUCMEJE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 267.25, ALogP -1.67, HBA 9, HBD 5, PSA 175.03, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)NO)c2)cc1
InChIKey: GGOMUUCAQVUHPY-WOJGMQOQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 by fluorimetry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1cccc(C(=O)NO)c1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XGKPUBHBZZHFGK-XDHOZWIPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 by fluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
InChIKey: HHDICTUTXIOTBC-WOJGMQOQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: YOJNZHSNJLHVML-XDHOZWIPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 by fluorimetry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: YBJMRJLHXVKOOB-XDHOZWIPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 by fluorimetry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 340.38, ALogP 2.03, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): C/C(=N\N(C)C(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: JCTMSWPCFNKFGT-DEDYPNTBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 by fluorimetry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 354.41, ALogP 2.37, HBA 5, HBD 2, PSA 85.24, QED 0.49
Compound (SMILES): CSc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: LNAPKMDXHWIJOO-UXXRCYHCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP -0.3, HBA 8, HBD 4, PSA 111.74, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1
InChIKey: WFOMIPBJAVASTI-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.34, ALogP -1, HBA 9, HBD 4, PSA 130.2, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4cc(O)ccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIISQLDYQPIYIM-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 = 22160 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.35, ALogP -0.16, HBA 8, HBD 5, PSA 131.97, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3cc4ccccc4c4ccccc34)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CVSJVTYANOYZHD-QMCAAQAGSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 1.29, HBA 7, HBD 4, PSA 111.74, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PABJJEAAACZXBV-UXXRCYHCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.3, ALogP -1.29, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVDNKXXKSPSFFF-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.33, ALogP -1.25, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): CC(=O)OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HATURVJNRRIAJG-WSGIOKLISA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 513.5, ALogP 2.42, HBA 11, HBD 0, PSA 136.02, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: XZHOMAAPWRRUNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.36, ALogP 2.7, HBA 6, HBD 0, PSA 64.8, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)cccc12
InChIKey: OCAUVFOIGYGYRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.78, ALogP 3.35, HBA 5, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)cccc12
InChIKey: WULUTTPQLCZADQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.36, ALogP 2.18, HBA 6, HBD 1, PSA 75.8, QED 0.79
Compound (SMILES): NC(=O)c1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: YTFUUSYLKKGBDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 1.79, HBA 6, HBD 1, PSA 98.66, QED 0.77
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccs3)cccc12
InChIKey: PEIYZILKGSVLKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccsc3)cccc12
InChIKey: VVPZQPLKOPNVER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccc4ccccc34)cccc12
InChIKey: HSONTPGVHUWDEY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 358.4, ALogP 3.84, HBA 5, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QEKJYEIMQCTVHJ-CWBXHPNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IQQYNQGXQCQOIG-CWBXHPNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-CMOCDZPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki = 105.63 nM (pChEMBL 6.980000019073486)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-KJJMTIBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenate by scintillation counting analysis
Measurement: Ki = 385.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
InChIKey: NAJMQZHVNVHXHN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.36, ALogP 2.69, HBA 5, HBD 2, PSA 93.79, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(F)c2n1
InChIKey: NKBDQIYAOAYCQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccc(F)cc2n1
InChIKey: JHWYFIOMMXUNLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cc(F)ccc2n1
InChIKey: FXEKVOFVBKRJOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(Cl)c2n1
InChIKey: PLPSXOGQVXXHEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 363.81, ALogP 3.34, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(C(F)(F)F)c2n1
InChIKey: VNFYEAXYLYCUEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.36, ALogP 3.71, HBA 5, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CSc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: DVGQDYYVGLUGNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.46, ALogP 3.41, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: YPBFJYIQXMDNOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.46, ALogP 2.09, HBA 7, HBD 2, PSA 127.93, QED 0.53
Compound (SMILES): N#Cc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: YACYXBXLISLWRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: A2a Ki assay: Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proximity technology. Thus, 1* μg, or preferably 0.25 μg of membranes from HEK293 cells expressing the human A2a receptor were incubated with a compound of the invention at concentrations ranging from 3000 nM to 0.15 nM in a reaction mixture containing also 0.5 nM of a tritiated form of 5-amino-7-[2-phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine (the tritiated compound) and 25 μg of wheat germ agglutin-coated yttrium silicate SPA beads for one hour at room temperature with agitation. The beads were then allowed to settle to the bottom of the wells for 1 hr, after which the membrane-associated radioactivity was determined by scintillation counting in a TopCount microplate reader. Ki values were determined using the Cheng-Prusoff equation.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 354.37, ALogP 2.56, HBA 6, HBD 2, PSA 117.58, QED 0.58
Compound (SMILES): COc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIKey: QUKCQGCIXGTFIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.39, ALogP 2.7, HBA 6, HBD 2, PSA 103.02, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
InChIKey: GVEURWJFYNZAPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat A2A adenosine receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.36, ALogP 3.59, HBA 6, HBD 2, PSA 103.02, QED 0.53
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(-c3cncnc3)c2n1
InChIKey: KOGRSSNNCJISAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.44, ALogP 3.15, HBA 7, HBD 2, PSA 119.57, QED 0.47
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: GEINGBVACAIPDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QGUBRXNQBNBOAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: OBMWWAPUDDHSLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: HUMSEJOWKKKARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: JHLOCZWRSOITNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: KTVPCPAJKQDVRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1OC
InChIKey: LHTKXTFMQQIZQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): COc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: HXFUVTWNRPNMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.47, ALogP 1.35, HBA 9, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: IWRVBCSYTDOZME-BZKUTMRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 529.68, ALogP 7.13, HBA 5, HBD 1, PSA 70.14, QED 0.21
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: AAQLKKAYTCZUKU-AFPLUKJUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 543.71, ALogP 7.52, HBA 5, HBD 1, PSA 70.14, QED 0.18
Compound (SMILES): O=C(O)Cc1cnc(Nc2n[nH]c3ccc(-c4ncccc4Cl)cc23)s1
InChIKey: WEPHZUOLCWCEHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.84, ALogP 4.11, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): Nc1n[nH]c2ccn(-c3ccccc3Cl)c(=O)c12
InChIKey: ACWHNYGRRGBSEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 260.68, ALogP 1.95, HBA 4, HBD 2, PSA 76.7, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn(-c3ccccc3Cl)c(=O)c3c(N)n[nH]c23)n1
InChIKey: TXDFVBXSSUKLQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.77, ALogP 2.35, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): Nc1n[nH]c2c(-c3ccccn3)cn(-c3ccccc3Cl)c(=O)c12
InChIKey: URUGDNWDUVDOCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.77, ALogP 3.01, HBA 5, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccccc2)c2[nH]nc(N)c2c1=O
InChIKey: FGZMDFJRULIMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.36, ALogP 3.27, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: VVMMTCDXQMWVBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.36, ALogP 2, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): CC(C)C(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CCC(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QBJJOQKBNNXVHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 286.34, ALogP 1.68, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)Cn1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YODALXHGNBZTIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.34, ALogP 1.36, HBA 6, HBD 2, PSA 94.52, QED 0.76
Compound (SMILES): CCC(C(C)C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: KJKQUZPNTWUXMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.39, ALogP 2.31, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)C(C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-ZDUSSCGKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-CYBMUJFWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72