lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCC=CCC4)nc23)cc1Cl
InChIKey: WLCJNPFHCIGKND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.35, ALogP 7.38, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1A receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from recombinant human alpha1B receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha1D receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from recombinant human alpha2A receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX 821002 from recombinant human alpha2B receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX 821002 from recombinant human alpha2C receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]BTCP from recombinant human DAT measured after 120 mins by scintillation counting analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from recombinant human H1 receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1
InChIKey: XJYUSNWXKXUGGH-OXQOHEQNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PEIYDQQQHXSFJA-TXZUWKDTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1176.51
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)[nH]c(=O)n2C
InChIKey: QDAXQTQPRWMNIJ-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.47, ALogP 2.1, HBA 8, HBD 4, PSA 147.79, QED 0.38
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1ccnc(C#N)c1
InChIKey: GPPDTZYGLGQQHD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 307.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 545.64, ALogP 4.63, HBA 6, HBD 2, PSA 107.35, QED 0.28
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCc4cccs4)ncnc32)C[C@@H]1O
InChIKey: RFDHMTHFEKUKQV-LOWVWBTDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 0.47, HBA 11, HBD 3, PSA 158.14, QED 0.45
Compound (SMILES): CCN1C(=O)COc2c(CN3CCS(=O)(=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: HYUQNQCYEGRHIU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.6, ALogP 3.15, HBA 9, HBD 1, PSA 113.96, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc1
InChIKey: QJDYODCSGWMEKP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.48, ALogP 3.05, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1
InChIKey: VJKHPOMKSRNBGY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 464.5, ALogP 3.32, HBA 8, HBD 1, PSA 92.71, QED 0.61
Compound (SMILES): CC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O
InChIKey: CLOJSHNJFYEKCB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 150.25 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.06, ALogP 7.15, HBA 7, HBD 2, PSA 117.36, QED 0.18
Compound (SMILES): CN(C)CCCNCc1ccc2cc3c(ccc4nc5ccc(CNCCCN(C)C)cc5cc43)cc2c1
InChIKey: SMDARYIOFSTRKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclinA (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric kinase assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.73, ALogP 5.78, HBA 5, HBD 2, PSA 43.43, QED 0.13
Compound (SMILES): Cc1cccc(C2CC(=O)c3c(O)cc(O)c([C@@H]4CCN(C)C[C@@H]4O)c3O2)c1
InChIKey: IKMLTMFWMJPBIL-FQPPOJKCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 383.44, ALogP 2.89, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1
InChIKey: MNQJYZBAZZOXJZ-QNOHLQOMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.49, ALogP 2.27, HBA 8, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: BBWRQYFHILXCLD-AHXFAESDSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.51, ALogP 3.39, HBA 10, HBD 2, PSA 141.12, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1
InChIKey: BTEZMGVGCNGXKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 473.92, ALogP 3.63, HBA 6, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)Oc2cnccc2-c2cnn(-c3ccccc3)c2)cc1
InChIKey: VTROAQBXWNPBTF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 385.42, ALogP 4.55, HBA 6, HBD 0, PSA 66.24, QED 0.46
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIKey: CRFVFHLDKGRKTO-IPIHTMMZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 596.78, ALogP 4.32, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KWJLSFDBLXMCOF-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1005.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: NCCKAQHBDSCCBR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 3.89, HBA 9, HBD 1, PSA 119.01, QED 0.53
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: JWLQHYGZYCOGIH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 639.11, ALogP 5.8, HBA 10, HBD 3, PSA 138.98, QED 0.16
Compound (SMILES): CC(C)Nc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: FCRZCAMNFHCGEU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of TF/VIIA complex (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 506.52, ALogP 2.54, HBA 8, HBD 5, PSA 193.44, QED 0.12
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4c[nH]c5ncccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: SJUQKDVJBTWAHR-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): CC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O
InChIKey: YFXSHHBVSFTIRD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 88.59 nM (pChEMBL 7.050000190734863)
Descriptors: MW 637.09, ALogP 6.92, HBA 9, HBD 2, PSA 135.82, QED 0.17
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(OC)c1
InChIKey: GFURTNIGCBILBK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 1.59, HBA 8, HBD 1, PSA 108.75, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CNc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: CVMIMDMAWXUFEM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.32, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.78
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQGKFMVMGJVNPJ-WLNXDLLESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1148.46
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RXBCHBPXBVZVRM-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 877.1, ALogP 5.78, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cc1cc(NC(=O)COc2cc(F)ccc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: SXZUZABDPHCLJM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 6021 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.39, ALogP 1.85, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NCCCNc3ccccc3)c2cc1OC
InChIKey: PIBPGIZBVJIBSO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.58, ALogP 3.92, HBA 8, HBD 3, PSA 83.57, QED 0.35
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
InChIKey: RCMBBRKIGQGXGS-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 457.33, ALogP 3.25, HBA 7, HBD 4, PSA 126.54, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: CSQGOLOINYAVNO-KQQPGTQMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1125.38
Compound (SMILES): O=C(NCCOCCOCCOCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NXKUPDRFMJFCSV-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 969.15, ALogP 3.24, HBA 10, HBD 5, PSA 204.94, QED 0.07
Compound (SMILES): Cc1cnc(Nc2cccc(S(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: MEPRAIGNNALDJA-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.44, ALogP 3.11, HBA 8, HBD 3, PSA 129.98, QED 0.46
Compound (SMILES): CNc1nc2ccc(F)cc2n1-c1nc(-c2ccnn2C)cc(N2CCOC[C@H]2C)n1
InChIKey: DCEBVYRHDUVKRR-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full-length recombinant human ATR/ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.47, ALogP 2.62, HBA 9, HBD 1, PSA 85.92, QED 0.54
Compound (SMILES): CCc1cn(CCC#N)c(=O)c2sc(CN(CC)c3ccc(F)cc3)cc12
InChIKey: GDZUZOMECBQUNZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.49, ALogP 4.7, HBA 5, HBD 0, PSA 49.03, QED 0.59
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCC(=O)N5C(C)C)n3)nc2)CC1
InChIKey: YNFMJKMKSGFEEV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.64, ALogP 4.28, HBA 7, HBD 1, PSA 94.56, QED 0.51
Compound (SMILES): CC(=O)NCCNCc1ccc(S(=O)(=O)N2CCc3c(-c4ccccc4)cccc32)cc1
InChIKey: YZVMIEZLDMNGJF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.58, ALogP 3.33, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c2NC(c2ccccc2)CC3=O)CC1
InChIKey: HUNVNLOJYDAIBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 350.42, ALogP 3.56, HBA 5, HBD 3, PSA 72.8, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZABMAGLZKVUHBM-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1118.43
Compound (SMILES): CC(C)(CO)NCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: UTMOPSMJRLVHNA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.64, ALogP 5.26, HBA 6, HBD 2, PSA 98.48, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1c[nH]c2ccc(Cl)cc12
InChIKey: MRJYYAMFLNFHJV-GSDHBNRESA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta-catenin (142 to 686 residues) (unknown origin)/C-terminal fluorescein-labeled human Tcf4 (7 to 51 residues) assessed as inhibition constant by fluorescence polarization competitive assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 651.07, ALogP 2.8, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): CC1c2[nH]c(NC(=O)c3ccccc3)nc2CCc2nc(NC(=O)c3ccccc3)[nH]c21
InChIKey: BNMOCBABWMASOO-UHFFFAOYSA-N
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P23760
Assay: Inhibition of PAX3-FOXO1 driven transcriptional activity in human Rh4 cells transfected with ALK-Luc construct incubated for 24 hrs by luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.48, ALogP 3.89, HBA 4, HBD 4, PSA 115.56, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PEIYDQQQHXSFJA-TXZUWKDTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1176.51
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1
InChIKey: MNQJYZBAZZOXJZ-QNOHLQOMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.49, ALogP 2.27, HBA 8, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIKey: CRFVFHLDKGRKTO-IPIHTMMZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 596.78, ALogP 4.32, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KWJLSFDBLXMCOF-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1005.27
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: JWLQHYGZYCOGIH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 40.82 nM (pChEMBL 7.389999866485596)
Descriptors: MW 639.11, ALogP 5.8, HBA 10, HBD 3, PSA 138.98, QED 0.16
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
InChIKey: LWXUOTSNAAEFIE-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.45, ALogP 4.48, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4c[nH]c5ncccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: SJUQKDVJBTWAHR-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)CNc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: CVMIMDMAWXUFEM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 417.32, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.78
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQGKFMVMGJVNPJ-WLNXDLLESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1148.46
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RXBCHBPXBVZVRM-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 877.1, ALogP 5.78, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cc1cc(NC(=O)COc2cc(F)ccc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: SXZUZABDPHCLJM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.39, ALogP 1.85, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
InChIKey: RCMBBRKIGQGXGS-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3667.06 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.33, ALogP 3.25, HBA 7, HBD 4, PSA 126.54, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: AVCYMJQSIAKJTE-MCCSDKBOSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of FITC-labeled Tcf4 (unknown origin) / full length beta-catenin (1 to 781 residues) (unknown origin) protein-protein interaction measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1695.94
Compound (SMILES): O=C(O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: CSQGOLOINYAVNO-KQQPGTQMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1125.38
Compound (SMILES): O=C(NCCOCCOCCOCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NXKUPDRFMJFCSV-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 969.15, ALogP 3.24, HBA 10, HBD 5, PSA 204.94, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZABMAGLZKVUHBM-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1118.43
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: OALDQYAEGKTKSL-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.41, ALogP 3.94, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: LNEDQAWTOMOVLK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) in by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.47, ALogP 4.37, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
InChIKey: ZKRBQBKMMRYJKN-UHFFFAOYSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q08289
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as effect on calcium flux by FLIPR analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
InChIKey: LWXUOTSNAAEFIE-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 308.45, ALogP 4.48, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NOBVBYDJFSMLOT-XLZYXGENSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 6073 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1640.78
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged human CDK9/Cyclin T1 expressed in Sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: OALDQYAEGKTKSL-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.41, ALogP 3.94, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NOBVBYDJFSMLOT-XLZYXGENSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q02242
Assay: Inhibition of mouse recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1640.78
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of GST-tagged human CDK12/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCC1.[I-]
InChIKey: LWXUOTSNAAEFIE-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 308.45, ALogP 4.48, HBA 1, HBD 0, PSA 9.23, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NOBVBYDJFSMLOT-XLZYXGENSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by surface plasmon resonance analysis
Measurement: IC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1640.78
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of GST-tagged human CDK13/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIKey: ASGMFNBUXDJWJJ-JLCFBVMHSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.45, ALogP 4.12, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
InChIKey: ITHVYCKTQCDGNM-ZNCSYKOHSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in CD3+ T cells (unknown origin) assessed as reduction in IL-2 stimulated STAT5 phosphorylation incubated for 1.5 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 575.63, ALogP 3.02, HBA 10, HBD 5, PSA 164.83, QED 0.23
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
InChIKey: ITHVYCKTQCDGNM-ZNCSYKOHSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in CD3+ T cells (unknown origin) assessed as reduction in IL-6 stimulated STAT3 phosphorylation incubated for 1.5 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 575.63, ALogP 3.02, HBA 10, HBD 5, PSA 164.83, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
InChIKey: ZKRBQBKMMRYJKN-UHFFFAOYSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as effect on calcium flux by FLIPR analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CCCC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: YAGUJWCZDQQJKS-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 598.79, ALogP 4.85, HBA 6, HBD 2, PSA 93.8, QED 0.37
Compound (SMILES): C[C@@]12CN(Cc3cccc(C#N)c3)C[C@@](C)(C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2
InChIKey: YATYWMOJLKTXCL-IOWSJCHKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1-PBD expressed in Escherichia coli BL21(DE3) rosetta cells using 5-carboxyfluorescein-GPMQSpTPLNG-OH as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 459.59, ALogP 5.72, HBA 4, HBD 0, PSA 49.03, QED 0.39
Compound (SMILES): CC1=C[C@@]2(C)[C@@H]3C(=O)[C@@]4(C[C@@H]2O)C(=O)NC(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)[C@H]4O
InChIKey: BOHBJSPVIFBBRI-XYXWALGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 519.68, ALogP 3.69, HBA 5, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): N#Cc1cn(CC2CC2)c2ccc(-c3nccc(O)n3)cc12
InChIKey: UZWGYJKQVDCXJY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.33, ALogP 3.09, HBA 5, HBD 1, PSA 74.73, QED 0.8