lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: PGIJCAKNCFLJGG-KYPHJKQUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 697.24, ALogP 5.41, HBA 10, HBD 4, PSA 131.79, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3nccc43)CC2)c(C)n1
InChIKey: INTJRMUSLNEGSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 by Chemiluminescent based assay
Measurement: IC50 = 1216.56 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.5, ALogP 1.56, HBA 7, HBD 2, PSA 98.63, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1)NCc1ccccc1
InChIKey: QFSDOCQHMXOYPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.5, ALogP 3.25, HBA 4, HBD 4, PSA 114.53, QED 0.24
Compound (SMILES): COc1ccc2nc(-c3ccccc3)ncc2c1O
InChIKey: NVSDMHJKWFQLGX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCc3ccccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: MASVQPOUODOSNG-AHKZPQOWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.6, ALogP 5.59, HBA 4, HBD 0, PSA 49.33, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: DCQBXXILKOIKSK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.44, ALogP 1.22, HBA 6, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cccc5c4CC(=O)N5)CC3)ccc2o1
InChIKey: WBERGRKAGRZTPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(Cl)nn12
InChIKey: OFWHTZCREORPEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-V804M mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 567.02, ALogP 5.11, HBA 6, HBD 1, PSA 65.77, QED 0.35
Compound (SMILES): N#C[C@@]1(c2ccc3c(NC(=O)c4ccc(NC(=N)N)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JWFKMTSCIZNZAE-CQNRTFJUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant RdRp preincubated with enzyme for 15 mins followed by single stranded polyribonucleotide template and NTPs addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.43, ALogP -0.88, HBA 10, HBD 7, PSA 214.9, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3ccc(F)cc3)ncc2c1O
InChIKey: CJYBMWUWTIHGAH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 50960 nM (pChEMBL 4.289999961853027)
Descriptors: MW 269.27, ALogP 3.76, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-JKSFWZLDSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1ccc2cc(-c3cccs3)ncc2c1O
InChIKey: PXZXQUWRELTGLP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3ccccc3[C@@H]2N1Cc1cccc(-c2ncon2)c1
InChIKey: LIHWSYUGQWXXBX-ZJSXRUAMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.54, ALogP 4.63, HBA 6, HBD 0, PSA 71.7, QED 0.58
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: DLINKHARPOJPKX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 411.47, ALogP 2.99, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc(C#Cc4cnc5ccc(OCCN6CCOCC6)nn45)c(C)cc3F)cc(C(C)(C)C#N)c2)cn1
InChIKey: PAFIGBIGZBXCGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-V804M mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 646.73, ALogP 4.84, HBA 10, HBD 1, PSA 122.6, QED 0.24
Compound (SMILES): Nc1nc2c3ccccc3nc(-c3cccs3)n2n1
InChIKey: XMSOXVWUIFQNHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant Adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.32, ALogP 2.59, HBA 6, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3ccccc3[C@@H]2N1Cc1cccc(-n2nccn2)c1
InChIKey: XBPCRHBKTGGYRS-PXDATVDWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 443.55, ALogP 4.16, HBA 6, HBD 0, PSA 63.49, QED 0.61
Compound (SMILES): CCOC(=O)c1nc2ccc(Nc3cc(C)[nH]n3)nn2c1C#Cc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1C
InChIKey: TUVSRBXOEIFKSG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-V804M mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 667.65, ALogP 6.15, HBA 10, HBD 3, PSA 144.12, QED 0.14
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UAYVXKRGSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)Nc3ccc(C(=O)NO)cc3)c3nnc(C)n3C2S1
InChIKey: ANEIGZBWQSTBKO-NBPOQWHHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.05, ALogP 5.09, HBA 8, HBD 3, PSA 121.5, QED 0.31
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)ncc2c1O
InChIKey: DRMUCUQFJPKEBX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3Cc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: PUZZWRPQBVSLOP-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 468.54, ALogP 4.11, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CCN(CC(F)F)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: ZRDOBNBWCPVRPC-CXAGYDPISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 359.42, ALogP 3.15, HBA 2, HBD 1, PSA 39.34, QED 0.91
Compound (SMILES): NC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: XORBKBNTVBCDLK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.16
Compound (SMILES): COc1ccc(-c2cc(-c3cccc4ccccc34)n3c(n2)nc2ccccc23)cc1OC
InChIKey: LICXBSVIODZCBJ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.5, ALogP 6.39, HBA 5, HBD 0, PSA 48.65, QED 0.32
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(C)ccc4O)CC3=O)ccc21
InChIKey: UCIWRXHRLYANIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 378.43, ALogP 4.24, HBA 5, HBD 1, PSA 79.2, QED 0.79
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Br
InChIKey: LVUPQWLFHZGWCB-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 3362 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.2, ALogP 5.38, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.O=C(O)C(=O)O
InChIKey: NQJYKXVYCZYMRQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 assessed as dissociation constant
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 553.59, ALogP 5.18, HBA 6, HBD 2, PSA 82.72, QED 0.28
Compound (SMILES): Cc1ccc(CCNC(=O)NCC(c2cccc(F)c2)N(C)C)cc1
InChIKey: OOFJQJYCXDALJV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.45, ALogP 3.28, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(Nc1ccc(/C=C2\SC(=O)N(C(=O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: LRUYGEXNBHDKLC-OYKKKHCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 638.68, ALogP 2.63, HBA 11, HBD 4, PSA 184.86, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: TXOVAAQIXIVLDK-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.39, ALogP 2.45, HBA 8, HBD 0, PSA 134.97, QED 0.31
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LGZBGDZAGKGAEL-LFYBBSHMSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 339.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 320.31, ALogP 5, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cc2)SC1=S
InChIKey: CEDBVFKAMWJMNJ-MSTPFNHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.03, ALogP 6.24, HBA 4, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CMHNHYFPGCADPY-NYYWCZLTSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 264.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1cc(-n2cccc2CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: SVUZWKKSPKPLEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 597.15, ALogP 4.54, HBA 10, HBD 3, PSA 116.65, QED 0.24
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BBDCFVIVCWDRRA-XHPQRKPJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 577.68, ALogP 3.84, HBA 8, HBD 0, PSA 104.3, QED 0.37
Compound (SMILES): N[C@H]1CC[C@@H](Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: SYEYZQUZNVVCNN-BETUJISGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged PIM2 (1 to 311 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.48, ALogP 4.38, HBA 6, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5cnn(C(C)C)c5c4)n3)cc2OC)CC1
InChIKey: XCURSDMHYLVULM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.59, ALogP 4.5, HBA 9, HBD 1, PSA 84.23, QED 0.41
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: ACKGGHBSOPOXRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.35, ALogP 4.31, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): O=C(Nc1ccc(/C=C2\SC(=O)N(C(=O)CN3C(=O)c4ccccc4C3=O)C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: TZSQNOFUQYTFGP-UKWGHVSLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.51, ALogP 2.91, HBA 10, HBD 4, PSA 181.62, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(NC(=O)c4cc(O)c(O)c(O)c4)cc3)C2=O)CC1
InChIKey: AIPPGPLQRFIIHV-GRSHGNNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 576.61, ALogP 1.2, HBA 11, HBD 4, PSA 184.86, QED 0.29
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CC4(CCN(CCCF)CC4)C3)ccc12
InChIKey: AIDFXUXYEVBEFF-KCWPFWIISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.62, ALogP 5.52, HBA 4, HBD 0, PSA 36.02, QED 0.55
Compound (SMILES): CC#CC(=O)Nc1cc(Nc2nccc(-c3ncc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: VVRHLAWPFHDHOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 512.62, ALogP 3.81, HBA 9, HBD 2, PSA 99.92, QED 0.33
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccc(F)cc2)n1
InChIKey: BJADJOFIXMFPRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.8, ALogP 2.79, HBA 8, HBD 0, PSA 109.98, QED 0.26
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(C(=O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: JDWFHMHYEZCJSE-TZRPNGNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 722.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 624.82, ALogP 6.73, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): COc1cc(-c2cncc3c2oc2cc(N4CCN(C)CC4)ccc23)cc(OC)c1OC
InChIKey: HDIQEIXWPQIMAU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.43, HBA 7, HBD 0, PSA 60.2, QED 0.46
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)SC1=S
InChIKey: LRPYIBQOFAOKIJ-MSTPFNHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 505.58, ALogP 6.61, HBA 4, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(C4CCC4)CC3)ccc12
InChIKey: VBUAEXPIFRASGV-HFZDXXHNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)C1CCCN(C)C1
InChIKey: DUJVRZBXBXDRHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 526.65, ALogP 4.51, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Cl)cccc21
InChIKey: ZQYWGJNAMZPUPH-CQOQZXRMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated overnight by two fold serial dilution method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 488.05, ALogP 3.53, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](S(=O)(=O)F)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)(C)C)cc1
InChIKey: NDEPBNKCDRPYSO-YGVHHCOISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of N-terminal 6his tagged human VHL (1 to 213 residues) expressed in HEK293 cells using NanoBRET NanoGlo substrate by NanoBRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 912.14, ALogP 2.43, HBA 13, HBD 5, PSA 223.46, QED 0.06
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1
InChIKey: CIGSHOOAGYQLFG-JXMROGBWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.31, ALogP 5.22, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): COc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: TXSZLAYZVAYLIT-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 528.87, ALogP 6.82, HBA 5, HBD 1, PSA 48.83, QED 0.31
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: VYWCQNKIILFBLC-BYGPCAPMSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 427.43, ALogP 3.31, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RVHGXIUOUJYWPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 480.91, ALogP 4.68, HBA 6, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): CC(C)n1c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2c2c(OCC(F)(F)F)cc(N3CCN(C)CC3)cc21
InChIKey: KMBMYNDPNVGEFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR L858R/T790M/C797S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 669.73, ALogP 5.2, HBA 12, HBD 1, PSA 123.3, QED 0.22
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccc(F)cc1
InChIKey: SJWCYFFYCWOAFL-BPLDGKMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated overnight by two fold serial dilution method
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.39, ALogP 1.37, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)(C)N3)c2n1
InChIKey: HYHRGQAQGDRQRW-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human ROS1 G2032R mutant using KKKSPGEYVNIEFG as substrate incubated for 120 mins in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 384.42, ALogP 3.07, HBA 8, HBD 2, PSA 85.07, QED 0.7
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4c2OCO4)C3C)n1
InChIKey: KRDWXBKUGPXEAO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 594.91 nM (pChEMBL 6.230000019073486)
Descriptors: MW 401.42, ALogP 2.79, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(-c4ccc(F)cc4)n(C)n2)[C@@H]3C)n1
InChIKey: RFKSMHSVCCBNEQ-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1277.36 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.49, ALogP 2.86, HBA 9, HBD 0, PSA 94.62, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: DOKNTPSOFXCHQY-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.46, ALogP 1.97, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)cc2)cc1
InChIKey: BCYIWAKEFHRPKV-UMQNPBTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.78, ALogP 5.77, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)s2)SC1=S
InChIKey: HGBIZQUVHBENFM-ZCQLHAAUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.02, ALogP 5.91, HBA 5, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIKey: WZMCXPWDUYPTHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 406.48, ALogP 5.11, HBA 5, HBD 1, PSA 79.2, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cnn(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVZAPRGVMSHNCD-DGYRSLSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 552.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 606.72, ALogP 4.56, HBA 8, HBD 1, PSA 94.92, QED 0.3
Compound (SMILES): CN(C)CCC(=O)N1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FBFZJNQYPHJCAV-GJZUVCINSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.62, ALogP 3.86, HBA 5, HBD 0, PSA 56.33, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(F)c(F)c3)C2=O)CC1
InChIKey: NBAGZIDDVAURDO-ZROIWOOFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 445.47, ALogP 1.1, HBA 7, HBD 0, PSA 95.07, QED 0.64
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccc(Cl)cc4O)CC3=O)ccc21
InChIKey: MYZSMKOZECCYBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.85, ALogP 4.59, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): C[C@@H]1c2nnc(-c3cccc(C4CC4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: QRCAELHIVLIENY-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 487.42 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.42, ALogP 3.57, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UWZWIOSTPXTKRG-VQHVLOKHSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to CHIKV nsP2 assessed as inhibition constant by measuring fluorescence by multimode microplate reader
Measurement: Ki = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 292.17, ALogP 4.65, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccc(F)nc4)cc2)C3C)n1
InChIKey: AWXUKDPPEJVXPW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1523.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.49, ALogP 3.52, HBA 8, HBD 0, PSA 89.69, QED 0.46
Compound (SMILES): CC(NS(=O)(=O)c1ccc(C2=CC(c3ccc(Cl)cc3)n3nnnc3N2)cc1)C(=O)O
InChIKey: OYTJNWCCLBKYRN-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.9, ALogP 2.13, HBA 8, HBD 3, PSA 139.1, QED 0.51
Compound (SMILES): O=C(OCc1cc(Cl)cc(Cl)c1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: FFOULWDEZZZKGY-CLOONOSVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.45, ALogP 6.05, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2-c2ccccc2)cc1
InChIKey: YEGJVHMTNVKKLW-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.22, ALogP 3.94, HBA 5, HBD 2, PSA 97.27, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCO)CC2
InChIKey: OTZUQOYNSOBKIP-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 552.46, ALogP 5.55, HBA 6, HBD 3, PSA 103.37, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cccnc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DTQUNKQNERLUCM-FKAQWWEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 603.72, ALogP 5.23, HBA 7, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): NCCCOc1ccncc1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIKey: PMUBHUYTMZZLML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged PIM2 (1 to 311 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.42, ALogP 3.46, HBA 6, HBD 2, PSA 90.13, QED 0.6
Compound (SMILES): CC1=C(CSC(=O)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: OACYUUCFLGIXJS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.42, ALogP 3.72, HBA 4, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CN(C)C(CNC(=O)NCc1ccc(C(F)(F)F)cc1)c1cccc(F)c1
InChIKey: UIPPZNNSDSMBLL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 383.39, ALogP 3.95, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCO)C2
InChIKey: BWDPHTVAXCPRPQ-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 538.44, ALogP 5.5, HBA 6, HBD 3, PSA 103.37, QED 0.26
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)ccc4O)CC3=O)ccc21
InChIKey: VDMXTYVCJKLTGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.93, ALogP 5.76, HBA 5, HBD 1, PSA 79.2, QED 0.42
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4cnc[nH]4)cc2)[C@@H]3C)n1
InChIKey: JIUNOZTXJPGHEP-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 3.32, HBA 7, HBD 1, PSA 92.59, QED 0.56
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cccc(Br)c4O)CC3=O)ccc21
InChIKey: PSRLRRKYIUHPHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3(O)CCC(F)(F)CC3)c(Br)c2c1.[Cl-]
InChIKey: RNFILMPHYAZHPG-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.15
Compound (SMILES): COc1ccc(C(c2cccc(OC)c2O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: SKIKJOIJEMIJMP-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490, ALogP 5.52, HBA 6, HBD 1, PSA 58.06, QED 0.38
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1-c1ccccc1
InChIKey: OKWSNHBAKPZBFK-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 3.99, HBA 6, HBD 2, PSA 93.09, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(Cl)c(F)c2)C3C)n1
InChIKey: YJTDLSFTICRYHU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 462.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 391.86, ALogP 3.72, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2-c2ccccc2)cc1
InChIKey: AUKSAZSIEQMTIY-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 541.22, ALogP 4.08, HBA 5, HBD 2, PSA 97.27, QED 0.51
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2)C3C)n1
InChIKey: WYTYDZWBDPIXBK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 741.42 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.39, ALogP 3.34, HBA 6, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIKey: ODXBKEDGMKYXEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 511.55, ALogP 4.57, HBA 5, HBD 1, PSA 70.47, QED 0.53
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: FJVKSHHPLMHDQZ-UZNZLNSGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.99, ALogP 5.85, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CN(C)C(CNC(=O)NCCc1ccccc1)c1cccc(F)c1
InChIKey: KBROOZFLNRXQDO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 329.42, ALogP 2.97, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CN(C)CCOC1CN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)C1
InChIKey: KIGSHHDICVKMNF-NLFFAJNJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.57, ALogP 4.02, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1
InChIKey: LDFNWQUVEYWFOH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Kinase Activity Assay: CSF1R: The specific operation is as follows: Set the concentration gradient of the test compound and dilute the test compound to the working concentration with DMSO. In a 384-well plate, add 10 nL of the test compound to each well with the Echo 550 sample loading device. The dilution buffer of CSF1R is IX Enzymatic buffer containing 5 mM MgCl2, 1 mM MnCl2, 1 mM DTT, 12.5 nM SEB. Use this buffer to adjust the concentration of CSF1R to 0.02 ng/ul. Add 5 μL of buffer containing CSF1R to the 384-well plate after centrifugation at 1000 g for 30 seconds and incubate at room temperature for 10 minutes. Add 5 μL of buffer containing TK-substrate-biotin (2 μM) and ATP (8 μM) (the formula is the same as above) After centrifugation at 1000 g for 30 seconds, incubate at room temperature for 40 minutes, then add 10 μL of stop solution (containing 5 μL of 250 nM Sa-XL665 and 5 μL of TK-antibody-Cryptate), incubate for 60 minutes and use Envision 2104 plate reader to detect at 620 Fluorescence signal of nm (Cryptaet) and 665 nm (XL665), get the ratio (665/620 nm).
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 418.46, ALogP 3.6, HBA 7, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(N(C)C)ccc4O)CC3=O)ccc21
InChIKey: QXYNGANHWFXHGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 407.47, ALogP 4, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): O=C(OCc1ccc(F)cc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: GTKJIRGLYALTCK-NLFFAJNJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 455.55, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: NYDLAPOYXYVHSC-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 498.52, ALogP 4.12, HBA 7, HBD 0, PSA 101.06, QED 0.37
Compound (SMILES): Cc1cncc(CNC(=O)NC2CCN(c3ncccn3)CC2)c1
InChIKey: BCLKGPBFWUZGAO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.4, ALogP 1.65, HBA 5, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): C=C(c1ccc(OC)c(OC(F)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: KTNKYIOGJFVNSI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.39, ALogP 3.79, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: JCBPCZLSIMXEJR-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): Cc1nsc(-c2nnc3n2C2(CC2)CN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: AUYCVABWRAIGFL-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.95, HBA 7, HBD 0, PSA 76.8, QED 0.68