lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: FCFFVWVNHNTDDA-RYNAVBMUSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)cc(Cl)c4O)CC3=O)ccc21
InChIKey: FPNQNDPJNRIPJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 433.29, ALogP 5.24, HBA 5, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)[C@@H]3C)n1
InChIKey: OGWCCXMHEKQYHY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 2.39, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: KLQSXYGZYXZPAC-BHIYHBOVSA-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 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.49, ALogP 2.49, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccnn4C)cc2)[C@@H]3C)n1
InChIKey: IYSYVZOWDXOTCS-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 420.5, ALogP 2.72, HBA 9, HBD 0, PSA 94.62, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCCN(CCCF)CC3)ccc12
InChIKey: ILTCSLQMYIWLAW-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 451.59, ALogP 5.13, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: SIJYWJHWIFWIOX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 517.61, ALogP 4.46, HBA 10, HBD 0, PSA 111.31, QED 0.37
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-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 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): NC(=O)c1cc[n+]2[se]c(C3(O)CCC(F)(F)CC3)c(Br)c2c1.[Cl-]
InChIKey: IHRMOUYOLMQCDG-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 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.14
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cccc3C)cc2)no1
InChIKey: LJVIWFLORQMICB-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 415.47, ALogP 3.42, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Br)cccc21
InChIKey: HHLCPCHBCLBFMM-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 532.5, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc4ccsc4c2)[C@@H]3C)n1
InChIKey: XWHFGBWCVDIRBW-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 = 3087.02 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.5, ALogP 3.54, HBA 8, HBD 0, PSA 76.8, QED 0.52
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)SC1=S
InChIKey: KQGZFTXNBJGMTQ-IZILLXMLSA-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 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.55, ALogP 6.22, HBA 4, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(F)c(F)c3)C1=O)C2
InChIKey: MGOKCEHACALLDP-WCSRMQSCSA-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.46, ALogP 1.55, HBA 9, HBD 0, PSA 109.65, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2n[nH]c3ncc(S(=O)(=O)c4cccc(F)c4)cc23)cc1
InChIKey: LENIXUPJMDEFSM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 439.47, ALogP 3.25, HBA 6, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): CN(C)C(CNC(=O)NCCCc1ccccc1)c1cccc(F)c1
InChIKey: OSKUHYFOSCXVBT-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 = 0.711 nM (pChEMBL 9.149999618530273)
Descriptors: MW 343.45, ALogP 3.36, HBA 2, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: KJBWAUMWFOYFGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged PTPN5 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 589.67, ALogP 7.77, HBA 5, HBD 1, PSA 97.05, QED 0.18
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZHSBUNIACINLPW-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.8, ALogP 3.67, HBA 8, HBD 0, PSA 109.98, QED 0.24
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ULZBOWIQAWWYQH-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.5, ALogP 3.69, HBA 5, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CN1CC(CN2CCN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)CC2)C1
InChIKey: TWPYXXHWQNMCAX-KCWPFWIISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 460.62, ALogP 3.94, HBA 5, HBD 0, PSA 39.26, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: YEQTWRJYERBWFH-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 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 561.07, ALogP 4.97, HBA 7, HBD 2, PSA 113.1, QED 0.27
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3([O-])CCCC3)c(Br)c2c1
InChIKey: QXUVDSNTYUIGGT-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 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 403.13
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccco4)cc2)[C@@H]3C)n1
InChIKey: QPVNAGVDRIEACD-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 = 4560.84 nM (pChEMBL 5.340000152587891)
Descriptors: MW 405.48, ALogP 4.19, HBA 7, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): O=C1CC(c2cccc(OCc3ccccc3)c2)C2Cc3ccccc3CN12
InChIKey: ZLZMWKWCZOYXHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Binding affinity to C-terminal GFP-tagged NMDA Grin1.M mutant (unknown origin) expressed in HEK293F cells assessed as dissociation constant by MST assay
Measurement: Kd = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.46, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(OCc1ccccc1F)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: DTIGIZPIZLMRJY-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 455.55, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: LMXVXVRNOOYSEV-CYBMUJFWSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(C)=O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: UNAZBVQGUMJVAS-SMHPFREUSA-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 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 540.66, ALogP 4.54, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1
InChIKey: SDAZGCIWAHIWDE-CYBMUJFWSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3)cc2)SC1=S
InChIKey: UWANZIPNLUYELJ-QIYXJHPLSA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.57, ALogP 5.21, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: TYIUBVMXOWXQTD-SQJMNOBHSA-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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 437.56, ALogP 4.74, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3C)n1
InChIKey: WMONNPWIZXVBKG-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 = 276.32 nM (pChEMBL 6.559999942779541)
Descriptors: MW 408.31, ALogP 4.23, HBA 6, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HIEXYXRQVFNNFA-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 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: KWSSUPFLCWAJAS-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 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 548.03, ALogP 4.37, HBA 8, HBD 2, PSA 125.99, QED 0.3
Compound (SMILES): COCCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: ZTXUPPVTVPOTMG-GJZUVCINSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.6, ALogP 4.42, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): CC#CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZWQQWVVEDSCTSX-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 512.62, ALogP 3.81, HBA 9, HBD 2, PSA 99.92, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIKey: KPDIKAAFTSSBOD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 375.45, ALogP 4.21, HBA 4, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(B(O)O)cc2)s1
InChIKey: MKYDHIYMDPCSQA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 341.17
Compound (SMILES): Cc1ccc(C(c2ccccc2O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: MDBKHJYZPIUGNZ-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 443.98, ALogP 5.81, HBA 4, HBD 1, PSA 39.6, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(CCO)C2
InChIKey: BAQGPIQQBKFMPP-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.46, ALogP 5.55, HBA 6, HBD 3, PSA 103.37, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCOCC2)cc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: GRZHMDIBJYVUIQ-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 538.44, ALogP 6.03, HBA 6, HBD 2, PSA 92.37, QED 0.28
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)c3ccccc23)SC1=S
InChIKey: WZSNWUZMQJNVCG-MQXJPVLKSA-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 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 547.6, ALogP 7.51, HBA 4, HBD 1, PSA 57.61, QED 0.19
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccc[nH]4)cc2)C3C)n1
InChIKey: FFJCXUYEZJYVKZ-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 = 224.51 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.5, ALogP 3.92, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(c4cc(F)ccc4O)CC3=O)ccc21
InChIKey: RLQZVTAOWIKZRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.45, ALogP 4.85, HBA 5, HBD 1, PSA 79.2, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccccc1
InChIKey: VFHNDGOLVRHVGX-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)N3)c2n1
InChIKey: DCRALSIMUWCBLG-JHJMLUEUSA-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 0.68
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: MWLYNXDRIPHNJD-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 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 505.56, ALogP 5.76, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1-c1ccccc1
InChIKey: WHXWCJIKMPYPQC-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.51, ALogP 3.99, HBA 6, HBD 2, PSA 93.09, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BUFLGPZTYBJDPG-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.42, ALogP 2.25, HBA 4, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): C[C@@H](OCC#Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: LKBWEXJYRWLMSU-OPAMFIHVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.41, ALogP 2.77, HBA 6, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(OC)ccc4O)CC3=O)ccc21
InChIKey: PDBJDVITZBGYPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.43, ALogP 3.94, HBA 6, HBD 1, PSA 88.43, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)c(Cl)c2)SC1=S
InChIKey: VLMBMQCGLMSCNQ-FUDBJYBQSA-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.44, ALogP 6.51, HBA 4, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: WPYKRGQTIZHMKJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.8, ALogP 3.4, HBA 5, HBD 4, PSA 117.34, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)Cc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GVTVCLXFQFQXPW-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 = 922.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 616.76, ALogP 5.76, HBA 6, HBD 1, PSA 77.1, QED 0.24
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(c4cc(OC)ccc4O)CC3=O)ccc21
InChIKey: RZBVWMAJEFCRDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.51, ALogP 5.11, HBA 6, HBD 1, PSA 88.43, QED 0.44
Compound (SMILES): [2H]C1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: QIOASZZDLXVHPL-RAMDWTOOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 230.22, ALogP 1.47, HBA 4, HBD 0, PSA 58.97, QED 0.69
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2)SC1=S
InChIKey: XLYHTLOTVSXBTK-FUDBJYBQSA-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.99, ALogP 6.87, HBA 4, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: RPSOULLYBGNDMG-YRNVUSSQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 172.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.36, ALogP 5.4, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)c1
InChIKey: WRFPLZOEOKRKBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.37, ALogP 4.39, HBA 3, HBD 2, PSA 55.12, QED 0.7
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(-c2ccsc2)s1
InChIKey: WQUXOJUZXLXVJP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.39, ALogP 4.43, HBA 4, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@@H](OCC#Cc1ccncc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QWKPIWHNBUBION-FOIQADDNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.39, ALogP 2.3, HBA 6, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIKey: CLQDUSCQJJJHRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.35, ALogP 4.67, HBA 5, HBD 3, PSA 83.48, QED 0.57
Compound (SMILES): NCCCCOc1ccncc1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIKey: LEGBCPZPNSHFKW-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 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.44, ALogP 3.85, HBA 6, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIKey: PRBPNKRGLVNJCO-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 414.49, ALogP 2.67, HBA 4, HBD 3, PSA 115.13, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2cccc(B(O)O)c2)s1
InChIKey: CKROIKQTGRZRKF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.17
Compound (SMILES): COc1ccc(-c2ccc(CN(c3ccc4oc(C(=O)O)cc4c3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: QCGWZCOFOQVDLH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged PTPN5 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 593.01, ALogP 6.76, HBA 7, HBD 1, PSA 140.19, QED 0.15
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn2-c2ccccc2)cc1
InChIKey: DFTYTFMBAUMEGN-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.43, ALogP 2.55, HBA 5, HBD 2, PSA 97.27, QED 0.71
Compound (SMILES): O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: CERGHQODYGKTHI-SDQBBNPISA-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 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 473.38, ALogP 2.65, HBA 8, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3cccc(-c4ccccc4)c3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: LXXHQPLHWIBAEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged PTPN5 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.64, ALogP 7.86, HBA 4, HBD 1, PSA 87.82, QED 0.21
Compound (SMILES): Cc1cc(N)n(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIKey: ZALOIVVPVGDBJF-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.89, ALogP 3.45, HBA 9, HBD 2, PSA 99.47, QED 0.5
Compound (SMILES): CN(C)C(=O)CCN(C)C(=O)c1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIKey: OSKKPJMZPWWJIA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Enzymatic Assay: PDE7 inhibition was determined by an IMAP TR-FRET assay using PDE7B. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, FAM-cAMP substrate, reducing agent, DMSO tolerance, and incubation time. First, PDE7 inhibitor compounds in 10 mM DMSO stock were serially diluted in 100% DMSO. Next, into each well of a solid white 1536 well plate (Corning) was dispensed 12.8 pg of N-terminal truncated recombinant human PDE7B enzyme (91-450aa, prep #DBVC-D04614, made in-house by structural biology) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 1 mM DTT (Sigma Aldrich.) After a brief centrifugation, 30 nL of serially diluted compounds in DMSO were added by transfer from 1 mM stock using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 134 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 50 nM. After a brief centrifugation, the plates were incubated for 15 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.92, ALogP 3.33, HBA 5, HBD 2, PSA 107.78, QED 0.75
Compound (SMILES): CCC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: XBODAMOPZJNJDM-VSTPFKKWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 914.75, ALogP 4.82, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: UTLGMOYCLHFDMX-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 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccc(Br)cc4O)CC3=O)ccc21
InChIKey: FSLPSCQVVKLJED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWGAOPJLHBNVDO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 30720 nM (pChEMBL 4.510000228881836)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Brc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: QGOXZNBUSSHYBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 17296 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.3, ALogP 3.9, HBA 4, HBD 1, PSA 42.74, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccsc3)cc2)c1C
InChIKey: NQWWSGXUIUJDCA-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 405.5, ALogP 3.73, HBA 6, HBD 2, PSA 101.3, QED 0.62
Compound (SMILES): C=Cc1cc2c(Nc3ccc4scnc4c3)ncnc2cn1
InChIKey: DCSISVAQAFTARM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human recombinant RIPK3 using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.37, ALogP 4.02, HBA 6, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: UCUFEUIAJQOOAA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.74, ALogP 1.83, HBA 6, HBD 3, PSA 106.06, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2n[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: KNMYPJPTQZGBGV-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 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.93, ALogP 5.05, HBA 7, HBD 2, PSA 143.77, QED 0.19
Compound (SMILES): O=C1Nc2c(Cl)cc3nc(CN4CCNCC4)oc3c2C2(CCCCC2)N1
InChIKey: VEDWYQAUJRRZGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Enzymatic Assay: PDE7 inhibition was determined by an IMAP TR-FRET assay using PDE7B. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, FAM-cAMP substrate, reducing agent, DMSO tolerance, and incubation time. First, PDE7 inhibitor compounds in 10 mM DMSO stock were serially diluted in 100% DMSO. Next, into each well of a solid white 1536 well plate (Corning) was dispensed 12.8 pg of N-terminal truncated recombinant human PDE7B enzyme (91-450aa, prep #DBVC-D04614, made in-house by structural biology) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 1 mM DTT (Sigma Aldrich.) After a brief centrifugation, 30 nL of serially diluted compounds in DMSO were added by transfer from 1 mM stock using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 134 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 50 nM. After a brief centrifugation, the plates were incubated for 15 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.89, ALogP 3.18, HBA 5, HBD 3, PSA 82.43, QED 0.73
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)cc(Br)c4O)CC3=O)ccc21
InChIKey: IBOQVBAMLIESRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 477.74, ALogP 5.35, HBA 5, HBD 1, PSA 79.2, QED 0.59
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)cccc4Cl)oc23)[C@H](O)C1
InChIKey: RFGHAXHFSLZFPH-YQGNQTSOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.87, ALogP 3.96, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: GGLZXVFSUICILW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.17
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)cc4)n[nH]c3n2)c1Cl.Cl
InChIKey: JJPRIOJLIKLSHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 555.47, ALogP 5.39, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccc(N(C)C)cc4O)CC3=O)ccc21
InChIKey: NZSFMJIPYITCEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.47, ALogP 4, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ncns4)cc2)[C@@H]3C)n1
InChIKey: MZINRPLIZBMQMP-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 424.52, ALogP 2.84, HBA 10, HBD 0, PSA 102.58, QED 0.5
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: KIIMCKBHHXOMQD-HMXCVIKNSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.57, ALogP 2.29, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: IZTOXBAVGARGNF-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.5, ALogP 3.69, HBA 5, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
InChIKey: SNNBQKIGAIBNCY-WDLMNCOISA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 1.31, HBA 6, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): CCCCC1OC(=O)c2cc(-n3nc(-c4ccccc4O)cc3C)ccc21
InChIKey: KSGDNCVXQYKSOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 4.96, HBA 5, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CRMFBTQUPQALSY-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.8, ALogP 3.67, HBA 8, HBD 0, PSA 109.98, QED 0.24
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: NIOZQSIYXGTSOO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 461.56, ALogP 4.22, HBA 7, HBD 0, PSA 56.29, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCOC)C2
InChIKey: GSTIVWYPQZLSJC-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.46, ALogP 6.16, HBA 6, HBD 2, PSA 92.37, QED 0.24
Compound (SMILES): COc1ccc(C(=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: JLJCZSVOPAAYBB-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(N5CCCCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: UQCUSPZIFLESFD-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 546.06, ALogP 5.53, HBA 7, HBD 2, PSA 116.76, QED 0.27
Compound (SMILES): CCN(CC)C(=O)CCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: DSIKQNYSFIESBM-YWEHKCAJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 504.68, ALogP 4.64, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1
InChIKey: XNRKZXBYTWOQJQ-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.33, ALogP 3.93, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cccc(F)c4O)CC3=O)ccc21
InChIKey: IDINZDYQDSLIQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 4.07, HBA 5, HBD 1, PSA 79.2, QED 0.79
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)C#Cc2ccc(F)cc2)C3C)n1
InChIKey: KDBIKOZIMBJZDT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.2, HBA 7, HBD 0, PSA 76.8, QED 0.6
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: WZAQVGQZQJDAGN-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 431.9, ALogP 3.27, HBA 5, HBD 2, PSA 97.27, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(C4CCC4)CC3)ccc12
InChIKey: VBUAEXPIFRASGV-RLWLMLJZSA-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 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 0, PSA 36.02, QED 0.69