lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)cc1
InChIKey: MBMJEVGXSIVNEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.39, ALogP 3.13, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccccn1
InChIKey: HZCGREABLMJKGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1cccnc1
InChIKey: DGGXNFIGWVTELR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccncc1
InChIKey: UJGHRDRHQVZDMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)nc1
InChIKey: OAXLZFUNILMPAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.38, ALogP 2.83, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): COc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)nc1
InChIKey: KTRXVZFZSUBWRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.38, ALogP 2.53, HBA 6, HBD 0, PSA 69.48, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1
InChIKey: SGFDRXFSTYSPJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.34, ALogP 1.32, HBA 6, HBD 2, PSA 126.2, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2ccco2)cc1
InChIKey: OEOWEBXVDMSEOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.35, ALogP 2.08, HBA 6, HBD 1, PSA 100.18, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2cccs2)cc1
InChIKey: NBRRSNYUBGWBFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.41, ALogP 1.79, HBA 6, HBD 2, PSA 113.06, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2N=C(C(=O)O)CC2c2cccs2)cc1
InChIKey: UBXHKZQUMOXKAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 350.42, ALogP 2.54, HBA 6, HBD 1, PSA 87.04, QED 0.92
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
InChIKey: ITEAZQCBBBPLEJ-DDDALXFXSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 469.89, ALogP 2.06, HBA 9, HBD 4, PSA 173.95, QED 0.24
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
InChIKey: CDKMJUUVXDKEEQ-DYRGRVSNSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 449.48, ALogP 1.45, HBA 9, HBD 4, PSA 173.95, QED 0.24
Compound (SMILES): OC1CCCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)C1
InChIKey: OAWCVNZQLRBLAB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in human A549 cells incubated for 25 mins by YFP-based fluorescence analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 3.06, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: AICNLTQSPMIGKN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in human A549 cells incubated for 25 mins by YFP-based fluorescence analysis
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 457.63, ALogP 2.78, HBA 7, HBD 0, PSA 51.63, QED 0.54
Compound (SMILES): COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CC(N)=O)CC4)c3C2)cc1
InChIKey: AIUXFHAMZVHXRR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in human A549 cells incubated for 25 mins by YFP-based fluorescence analysis
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.58, ALogP 1.71, HBA 8, HBD 1, PSA 100.71, QED 0.55
Compound (SMILES): CC(=O)NC1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)CC1
InChIKey: IDLZDNFSWJZNPK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in human A549 cells incubated for 25 mins by YFP-based fluorescence analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.01, ALogP 3.86, HBA 6, HBD 1, PSA 74.25, QED 0.6
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2
InChIKey: UDIXBLYBCJKBOV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in human A549 cells incubated for 25 mins by YFP-based fluorescence analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.49, ALogP 2.78, HBA 6, HBD 2, PSA 83.04, QED 0.57
Compound (SMILES): Fc1ccc(CN2CCc3nc(-c4ccccn4)nc(NCCN4CCCC4)c3C2)cc1
InChIKey: QGHQEDGPUQFLSH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR F508 deletion mutant expressed in human A549 cells incubated for 25 mins by YFP-based fluorescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.55, ALogP 3.74, HBA 6, HBD 1, PSA 57.18, QED 0.61
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC
InChIKey: DCTNQPAGKVHFJZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.78, ALogP 6.38, HBA 5, HBD 1, PSA 63.57, QED 0.27
Compound (SMILES): CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: VYSKBELZBSAHAE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.76, ALogP 5.37, HBA 6, HBD 1, PSA 72.8, QED 0.35
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ncc(F)cn1
InChIKey: NAXOZSWVZBCFEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.33, ALogP 2.05, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3F)nn2CCN1c1ccc(F)cc1
InChIKey: WDGRSBKQRHMNQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccc(F)cc3)nn2CCN1c1ccc(F)cc1
InChIKey: GKAKWEIIOGWJTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1ccc(OCc2cc3n(n2)CCN(c2ccc(F)cc2)C3=O)cc1
InChIKey: SJDDUFOMLKNPQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.38, ALogP 3.57, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccccn3)nn2CCN1c1ccc(F)cc1
InChIKey: ZCRSCDRPLPELFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=C1c2cc(COc3cccnc3)nn2CCN1c1ccc(F)cc1
InChIKey: NAOYZIYHRZAKBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccncc3)nn2CCN1c1ccc(F)cc1
InChIKey: KCBUZIFOTQBRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: YAHZDJRNIZQDPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 1201.8 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.63, ALogP 5.4, HBA 5, HBD 0, PSA 66.65, QED 0.36
Compound (SMILES): O=S(=O)(c1cccs1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: YZYIYQMLWCJONZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 165.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 463.6, ALogP 4.31, HBA 6, HBD 0, PSA 66.65, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CCN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: KGGXIQVQMXDMDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 1366.1 nM (pChEMBL 5.869999885559082)
Descriptors: MW 516.6, ALogP 4.55, HBA 7, HBD 0, PSA 109.79, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCC(CN3CCC(c4noc5cc(F)ccc45)CC3)C2)cc1
InChIKey: PMMHODXRSGYPAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 990.3 nM (pChEMBL 6)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): Cc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIKey: HBUDZKAZALTXNS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 545.61, ALogP 6.69, HBA 5, HBD 0, PSA 41.62, QED 0.25
Compound (SMILES): Cc1ccc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2c1
InChIKey: WWKLYGMPPWLCEC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 533.59, ALogP 6.63, HBA 5, HBD 0, PSA 41.62, QED 0.22
Compound (SMILES): Cc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1
InChIKey: IZDAKKZWUYYSLJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 531.58, ALogP 6.38, HBA 5, HBD 0, PSA 41.62, QED 0.26
Compound (SMILES): Cc1cc2occ(C(=O)N(C)CCN(C)C(=O)c3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: GCSJTQBVIRYUBN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 575.59, ALogP 6.22, HBA 5, HBD 0, PSA 75.76, QED 0.24
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: RSLYIDUWLDFWGF-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 524.53, ALogP 4.49, HBA 7, HBD 0, PSA 118.9, QED 0.23
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: LCADZHCUPJEXRE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.54, ALogP 3.92, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: OVKYZSZLVDTHKH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 543.6, ALogP 3.83, HBA 7, HBD 0, PSA 109.9, QED 0.31
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: UCWKCLHVZCVSBA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 541.59, ALogP 3.58, HBA 7, HBD 0, PSA 109.9, QED 0.34
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CASABOSNGORYTE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 588.6, ALogP 3.74, HBA 9, HBD 0, PSA 153.04, QED 0.2
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)CC1
InChIKey: UQOJNCHXJJXUKI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 586.58, ALogP 3.49, HBA 9, HBD 0, PSA 153.04, QED 0.22
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CZAITDMWZVDELI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.62, ALogP 3.41, HBA 8, HBD 1, PSA 135.92, QED 0.3
Compound (SMILES): Nc1cccc(S(=O)(=O)n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: ZBOLCPDDSOIZIV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 556.6, ALogP 3.17, HBA 8, HBD 1, PSA 135.92, QED 0.34
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3cc(N)ccc32)c1
InChIKey: WLLNEKBMMNZWLO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.55, ALogP 3.5, HBA 7, HBD 2, PSA 127.8, QED 0.36
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: UDBOGDNCUXGYAL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 567.51, ALogP 4.15, HBA 9, HBD 0, PSA 162.04, QED 0.23
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: PQRRVJMNTHVPPC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.53, ALogP 5.71, HBA 5, HBD 0, PSA 58.69, QED 0.3
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: LSWBWHSOGCCPBB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.56, ALogP 6.76, HBA 3, HBD 0, PSA 28.48, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: DPQARZPMIQSQSR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.5, ALogP 5.61, HBA 3, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): O=C(NCCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1coc2ccccc2c1=O
InChIKey: ABJPGJSDWYYXJI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 interaction incubated for 1 hr by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 529.57, ALogP 3.53, HBA 7, HBD 2, PSA 127.48, QED 0.3
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin B (unknown origin) using Z-Leu-Arg-AMC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.5, ALogP 1.39, HBA 5, HBD 2, PSA 133.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
InChIKey: ZDQUBYIEQLXZGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.4, ALogP 3.46, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2
InChIKey: GKZPYWFFVYSYAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.43, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
InChIKey: DWICMVYFMPAZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 409.39, ALogP 2.85, HBA 5, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccccc3)cc12
InChIKey: JRSZALGWRNBPBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.54, ALogP 6.76, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cc1ccc(-n2cc3c(-c4c(C)[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: YHVZLNLFIBENSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 455.57, ALogP 7.07, HBA 4, HBD 1, PSA 59.39, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: RAWATNKHBZVOJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.98, ALogP 7.41, HBA 4, HBD 1, PSA 59.39, QED 0.29
Compound (SMILES): Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12
InChIKey: IYYCUVORCTVISW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.48, ALogP 5.85, HBA 5, HBD 2, PSA 79.62, QED 0.37
Compound (SMILES): Cc1ccc(-n2cc3c(-c4c[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(O)c3n2)cc1
InChIKey: ULRHQDXXTVKDTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.51, ALogP 6.16, HBA 5, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: MGBGMFOCBIJDLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 463.93, ALogP 6.5, HBA 5, HBD 2, PSA 79.62, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(NC(=O)c2ccccc2)c(=O)o1
InChIKey: YUUPXKUOAUWSFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 446.51, ALogP 6.53, HBA 3, HBD 2, PSA 75.1, QED 0.32
Compound (SMILES): Cc1c(C(=O)c2coc3ccc(O)cc23)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: JTHSZQJPFPCLSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.44, ALogP 6.34, HBA 3, HBD 2, PSA 66.23, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2coc3c2cc(O)c2ccccc23)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: SCSSLRWQFRELMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.5, ALogP 7.49, HBA 3, HBD 2, PSA 66.23, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): CCCn1cnc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LQQSMZSSCQAWEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.35, ALogP 2.43, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LKUSXAFRJQEBAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.25, ALogP 3.19, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: ZUYTYAOCIXZTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.41, ALogP 3.69, HBA 7, HBD 2, PSA 94.79, QED 0.55
Compound (SMILES): CCCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: RETQRKAHVQOYFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 296.38, ALogP 2.47, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: MNRXNKIRMSHKTK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.27, ALogP 3.24, HBA 6, HBD 2, PSA 81.65, QED 0.65
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: VPLUNXFWUCASHO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 362.44, ALogP 3.73, HBA 7, HBD 2, PSA 94.79, QED 0.52
Compound (SMILES): CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: BGSREXUDBYCXIP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.4, ALogP 2.86, HBA 6, HBD 2, PSA 81.65, QED 0.66
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: GTYFGLCBNPFEEH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.3, ALogP 3.63, HBA 6, HBD 2, PSA 81.65, QED 0.48
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: DDNMQJSUCDRLIP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.46, ALogP 4.12, HBA 7, HBD 2, PSA 94.79, QED 0.45
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)ncnc21
InChIKey: QCPQGILJZBEKPE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.34, ALogP 2.85, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCCn1c(Br)nc2c(NCc3ccccc3)ncnc21
InChIKey: NJVWKROFIGALGW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 346.23, ALogP 3.61, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCc3ccccc3)ncnc21
InChIKey: DDNPOWLTSXEJJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 333.4, ALogP 4.11, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): CCCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: BUMUDQZHNDGESK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.36, ALogP 2.89, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc21
InChIKey: YQBFVKMIEBRWHH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 360.26, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCc3ccccc3)ncnc21
InChIKey: HHYWILXYLDXMPP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.42, ALogP 4.15, HBA 6, HBD 1, PSA 68.77, QED 0.54
Compound (SMILES): CCCn1cnc2c(NCCCc3ccccc3)ncnc21
InChIKey: FQKNPLGJCOWHHW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: HHALEILIOZZTHT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 374.29, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: KWEBXLGAMBZZSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.45, ALogP 4.54, HBA 6, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(F)c(F)c2F)nc(-c2ccccn2)n1
InChIKey: ASKMLQHBZBMWBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Antagonist activity against rat GPR40
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIKey: QKPUKWQKXUUTOK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Antagonist activity against rat GPR40
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.39, ALogP 3.88, HBA 6, HBD 0, PSA 74.93, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: UROMPZIPIORZKO-PXNSSMCTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin B (unknown origin) using Z-Leu-Arg-AMC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: ZWNFXBJAGVYQIA-UNMCSNQZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin B (unknown origin) using Z-Leu-Arg-AMC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): Fc1ccc(OCc2cc(OCC3(F)COC3)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: WIDRMOABSDIADZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Antagonist activity against rat GPR40
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 421.35, ALogP 3.65, HBA 6, HBD 0, PSA 66.36, QED 0.43
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccsc3C2Cc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: JOCIBZPBSCTMTE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) assessed as testosterone-6beta hydroxylation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.6, ALogP 5.72, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OCc1ccccc1
InChIKey: RPPGWXWYQSUULD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated for 60 mins followed by substrate addition measured every 2.5 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 303.36, ALogP 5.1, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-TWPVINNASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-LMNWYZMXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(F)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PEDPEBSEOVTFAH-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 484.5, ALogP 0.59, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CHWBSSSPFNREAT-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 500.95, ALogP 1.1, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IZCMXQFSKWYOTL-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 545.4, ALogP 1.21, HBA 13, HBD 4, PSA 174.94, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(C(F)(F)F)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: NASMEUPPFLRIDW-NNICEFRLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 534.5, ALogP 1.47, HBA 13, HBD 4, PSA 174.94, QED 0.27
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-BYZAXBFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-NRULZZDXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N(C)C)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: XACFFOLLZVHOCM-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1792 nM (pChEMBL 5.75)
Descriptors: MW 376.38, ALogP -1.53, HBA 13, HBD 3, PSA 166.15, QED 0.48
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YISHBQSEDYNEAM-BTBIENRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.44, ALogP 0.06, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): CC(=S)Nc1ccccc1
InChIKey: MWCGLTCRJJFXKR-UHFFFAOYSA-N
Target: Taste receptor type 2 member 38 (SINGLE PROTEIN), Homo sapiens
UniProt: P59533
Assay: Activity at human TAS2R38 expressed in HEK-293T-Galpha16-gustducin44 cells assessed as effect on calcium response by FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 151.23, ALogP 2.45, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin) using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.5, ALogP 2.74, HBA 6, HBD 1, PSA 105.98, QED 0.51