lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)cc1C.Cl
InChIKey: GOMXRULDHAGFRS-MNMPKAIFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 175.27, ALogP 2.37, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): CSc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIKey: DUEOFWOYVUMCKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 295.41, ALogP 4.43, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)c(O)cc12
InChIKey: STHKIFKPJCKJAJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)cc1O
InChIKey: IDXMMAOAJXZWSS-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.22, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Oc1ccc(-c2ccccc2)c(O)c1
InChIKey: LYXCJGJSIWFKHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.21, ALogP 2.76, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOS(C)(=O)=O
InChIKey: BOLDFSOGGVEERQ-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 0.79, HBA 9, HBD 0, PSA 136.59, QED 0.21
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCF
InChIKey: WBUCOAAWDUKEOJ-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.51, ALogP 1.78, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC(O)CCl
InChIKey: WWOJLWFIFRTCON-PXYINDEMSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 416.88, ALogP 0.62, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(F)(F)F
InChIKey: XGGOGHVJRTYSOB-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.41, ALogP 1.97, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): c1ccc2ncc(N3CCCNCC3)cc2c1
InChIKey: ITPXKRKCDRCWLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 227.31, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: GHXINAYGWMDMBQ-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(=O)O.CNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: ABPYSEKSOMBXAZ-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 508.68, ALogP 3.02, HBA 7, HBD 5, PSA 128.12, QED 0.2
Compound (SMILES): CC(=O)O.CN(C)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: TXVUSAOBBALKPN-YCBFMBTMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.71, ALogP 3.36, HBA 7, HBD 4, PSA 119.33, QED 0.22
Compound (SMILES): CC(=O)O.O=S(=O)(NC1CCCCC1)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: BKRQPAVUGJZATC-YNMZEGNTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 576.8, ALogP 4.72, HBA 7, HBD 5, PSA 128.12, QED 0.15
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCCCC1
InChIKey: ASGWGXWBDRYNIF-CZCBIWLKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.77, ALogP 4.28, HBA 7, HBD 4, PSA 119.33, QED 0.2
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCOCC1
InChIKey: LXBXMZRUYAZNDE-JMAPEOGHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 564.75, ALogP 3.13, HBA 8, HBD 4, PSA 128.56, QED 0.2
Compound (SMILES): COC[C@H]1CCCN1C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: VMKGGCVYLFRZCX-VDTKTRGNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.41, ALogP 0.25, HBA 5, HBD 1, PSA 99.66, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1
InChIKey: DYLGOXQLIURIPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.48, ALogP 3.9, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2cccs2)s1
InChIKey: COFDIHZDVVMZPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.38, ALogP 3.91, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ULOPTMHLYHSKIY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11618.62 nM (pChEMBL 4.929999828338623)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Modulation of GABAA alpha3beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3cccc(F)c3)c2)n1
InChIKey: IAQKCWBVBNPUAB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.37, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cc1ccc(Cl)c([C@H]2C[C@@H]2CN)c1F.Cl
InChIKey: QVXXZFJRKGZBMX-WLYNEOFISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 213.68, ALogP 2.85, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1
InChIKey: PYVJEAZDEZTGIS-UBKPWBPPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.04, ALogP 2.78, HBA 5, HBD 3, PSA 94.81, QED 0.53
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCC(F)(F)F
InChIKey: OBGDVZSRUCWITM-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.44, ALogP 2.36, HBA 5, HBD 0, PSA 83.99, QED 0.62
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XKFYLGKZHGAFOU-VQIWEWKSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: ZXQIEANXCQRVSZ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.68, ALogP 2.9, HBA 7, HBD 5, PSA 142.11, QED 0.19
Compound (SMILES): NS(=O)(=O)O.NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: SZXXTKLMODFRAG-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 591.75
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCCOCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: JPNFPRCTENJMGY-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 313.4, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): N/C(=N\C(=O)Cc1c[nH]c2ccccc12)NCCCc1c[nH]cn1
InChIKey: IACQTGSSMZJQPH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.39, ALogP 1.5, HBA 2, HBD 4, PSA 111.95, QED 0.31
Compound (SMILES): N/C(=N\C(=O)CCc1c[nH]c2ccccc12)NCCCc1c[nH]cn1
InChIKey: UZGNSWKIWQZYQQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.42, ALogP 1.89, HBA 2, HBD 4, PSA 111.95, QED 0.3
Compound (SMILES): N/C(=N\C(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: XHPXJEMBVQVQEF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.36, ALogP 1.57, HBA 2, HBD 4, PSA 111.95, QED 0.33
Compound (SMILES): N/C(=N\C(=O)CNC(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: PIWSSTXHMGKDJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.41, ALogP 0.68, HBA 3, HBD 5, PSA 141.05, QED 0.24
Compound (SMILES): CC(=O)O.CC(C)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: KGLPPDRMRKNOLZ-JCOPYZAKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.74, ALogP 3.79, HBA 7, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: VAIBMXNTQZFQCJ-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=C(O)/C=C/c1ccccc1
InChIKey: YAZYYGDPISTBAK-DTHFRSEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XRNFXZGABDPCHY-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)c1.O=C(O)/C=C/C(=O)O
InChIKey: AIQSQNBXZYYDNO-RHWBLDFMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 507.65, ALogP 2.83, HBA 7, HBD 5, PSA 150.98, QED 0.12
Compound (SMILES): N/C(=N\C(=O)CCNC(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: GKMDOAPQOLIJEW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.44, ALogP 1.07, HBA 3, HBD 5, PSA 141.05, QED 0.23
Compound (SMILES): CN(CCC(=O)/N=C(\N)NCCCc1c[nH]cn1)C(=O)c1cc2ccccc2[nH]1
InChIKey: HICAAISICQLQCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.47, ALogP 1.42, HBA 3, HBD 4, PSA 132.26, QED 0.26
Compound (SMILES): N/C(=N\C(=O)CCCNC(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: MMZFKVNBNHUWDT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 395.47, ALogP 1.46, HBA 3, HBD 5, PSA 141.05, QED 0.21
Compound (SMILES): CC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: PWESNUDCWDBFNS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 209.25, ALogP -0.21, HBA 2, HBD 3, PSA 96.16, QED 0.36
Compound (SMILES): CCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: NDEWHFAPFGGMKU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 223.28, ALogP 0.18, HBA 2, HBD 3, PSA 96.16, QED 0.38
Compound (SMILES): CCCC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: XVZKDKXYAADAMU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.31, ALogP 0.57, HBA 2, HBD 3, PSA 96.16, QED 0.38
Compound (SMILES): COC[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: VMKGGCVYLFRZCX-JKBZPBJLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.41, ALogP 0.25, HBA 5, HBD 1, PSA 99.66, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIKey: RWZZNMUSAHKFGZ-QNTKWALQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 292.38, ALogP 0.62, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCOCC1.O=C(O)C(F)(F)F
InChIKey: WCYTYWHNPGZXLI-FXMYHANSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 294.36, ALogP -0.53, HBA 5, HBD 1, PSA 99.66, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: GWEJQPCNOSSWRA-IODNYQNNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.43, ALogP -0.09, HBA 6, HBD 1, PSA 119.97, QED 0.73
Compound (SMILES): Cn1c(=O)c(=O)[nH]c2ccc(CN3CCN(c4cccc5[nH]c(-c6ccc(C(C)(C)C)cc6)nc45)CC3)cc21
InChIKey: WNLQUIYBVROEKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.65, ALogP 4.39, HBA 6, HBD 2, PSA 90.02, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1
InChIKey: DJBINAQGDWQBRE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 599.74, ALogP 5.3, HBA 7, HBD 2, PSA 102.91, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: XHQHYXWJUZSIFJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.61, ALogP 3.77, HBA 6, HBD 3, PSA 113.77, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(O)cc12
InChIKey: KSNVFCJUBJUTPF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 220.22, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cn1c(Br)nc2c(N)ncnc21
InChIKey: ICJDGKILGBQWGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 228.05, ALogP 0.71, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCn1cnc2ncnc(N)c21
InChIKey: HCTWNRRHYBYREK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccc(F)cc3)c2)n1
InChIKey: MTORIQVJSZRCOO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.37, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccccc3C)c2)n1
InChIKey: VZYOYZCGXGQRIZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.41, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1cccc(Oc2cccc(C(=O)Nc3nc(C)cs3)c2)c1
InChIKey: QRMJIHNNIJYYRD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.41, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1ccc(Oc2cccc(C(=O)Nc3nc(C)cs3)c2)cc1
InChIKey: PXEBUBYIZSSBSA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.41, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccccc3S(C)(=O)=O)c2)n1
InChIKey: QQYKORBQPJWRJA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.47, ALogP 3.9, HBA 6, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3cccc(S(C)(=O)=O)c3)c2)n1
InChIKey: ZIDIGQGEQKOPFT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.47, ALogP 3.9, HBA 6, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1-c1ccc(F)cc1
InChIKey: IAPGKDRVOFONSH-KKJWGQAZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.31, ALogP 3.55, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1-c1cc2ccccc2o1
InChIKey: JNWUOOOAQMAKFB-CACIRBSMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 263.34, ALogP 4.16, HBA 2, HBD 1, PSA 39.16, QED 0.77
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
InChIKey: KBTNVJNLEFHBSO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): O=C(NC1CCCC1)Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIKey: YNYOWRRXJIPCGX-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human luteinizing hormone receptor expressed in CHOK1 cells assessed as c-AMP-mediated luciferase production
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.45, ALogP 6.05, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1O
InChIKey: QDNPCYCBQFHNJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 186.21, ALogP 2.76, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: CCDVWUDFRSABGN-HKBOAZHASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 440.54, ALogP 1.69, HBA 4, HBD 5, PSA 133.55, QED 0.36
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCCCC(F)F
InChIKey: YNDYWRFJZGWCJS-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.64, ALogP 4.79, HBA 5, HBD 0, PSA 83.99, QED 0.25
Compound (SMILES): COc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1
InChIKey: NCPMGOXPOHLXNY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccc(O)cc2)c1
InChIKey: VASYKLFKKQPIGD-DHDCSXOGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.29, ALogP 2.35, HBA 5, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: QQAOCMSTDHNHSM-FXMYHANSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.38, ALogP -0.16, HBA 5, HBD 1, PSA 110.74, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCN(c2ccncc2)CC1.O=C(O)C(F)(F)F
InChIKey: MOGMHBOZKKGMRX-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.46, ALogP 0.35, HBA 6, HBD 1, PSA 106.56, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IGTFZTRNBUTHSH-IODNYQNNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.36, ALogP 1.25, HBA 4, HBD 2, PSA 99.22, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)NC1CCCC1.O=C(O)C(F)(F)F
InChIKey: RIYPCRBCYKZSEU-QNTKWALQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 292.38, ALogP 0.67, HBA 4, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6c(c5)NCC(=O)N6)CC4)cccc3[nH]2)cc1
InChIKey: JKWMGGLQCBTHMW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.64, ALogP 5.21, HBA 5, HBD 3, PSA 76.29, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIKey: AVEVJMZJJJDOCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1
InChIKey: IEJOVNUMBFLFRJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.64, ALogP 6.4, HBA 4, HBD 1, PSA 48.05, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1
InChIKey: PMJQOTOFZRASBJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-GnRH-stimulated [3H]IP reduction
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.64, ALogP 6.4, HBA 4, HBD 1, PSA 48.05, QED 0.33
Compound (SMILES): CCOC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: CRZWRKQPQRSBOI-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.56, ALogP 1.83, HBA 7, HBD 4, PSA 152.51, QED 0.38
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: RKOLFARMYLKKLL-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.63, ALogP 3.01, HBA 7, HBD 4, PSA 152.51, QED 0.27
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nccs1
InChIKey: URLLPURKEGJFMK-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 441.54, ALogP 1.34, HBA 7, HBD 4, PSA 152.51, QED 0.39
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): CCn1c(Br)nc2c(N)ncnc21
InChIKey: GACDSQLJMZANKT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 242.08, ALogP 1.19, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCn1cnc2c(N)ncnc21
InChIKey: QTULKOMMYIUZQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 177.21, ALogP 0.82, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCn1cnc2ncnc(N)c21
InChIKey: RKILQGBFRKICCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 177.21, ALogP 0.82, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCCn1c(Br)nc2c(N)ncnc21
InChIKey: ATNWURROUOXVHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.11, ALogP 1.58, HBA 5, HBD 1, PSA 69.62, QED 0.83
Compound (SMILES): CC(C)n1cnc2ncnc(N)c21
InChIKey: WAPXYHTXSGPYEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 177.21, ALogP 0.99, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1c(Br)nc2c(N)ncnc21
InChIKey: AFKIJCJUVRTHPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 256.11, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CCC(C)n1cnc2c(N)ncnc21
InChIKey: WUUGZXPFGNZPJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.24, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCC(C)n1cnc2ncnc(N)c21
InChIKey: BGOHKQUJUJKDHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCC(C)n1c(Br)nc2c(N)ncnc21
InChIKey: HDNHXVSBLXMYPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 270.13, ALogP 2.14, HBA 5, HBD 1, PSA 69.62, QED 0.85
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Oc3ccc(S(C)(=O)=O)cc3)c2)n1
InChIKey: QBTFISGRBMZQNT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.47, ALogP 3.9, HBA 6, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): COc1ccccc1Oc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: FCDAAYGNJNWRTB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 340.4, ALogP 4.5, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCOc1ccccc1Oc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: ZOPBJTWMKISCDT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.43, ALogP 4.89, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2OC(C)C)n1
InChIKey: HCJGMYOCYZOFBJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2Oc2ccccc2)n1
InChIKey: XLUOGLRINHCASM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: HPKOLCIULZGXQQ-VNYZMKMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.31, ALogP 3.55, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: ASBRBCNHGJSXLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 281.36, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: OJRGBKCOSZRYTE-FSSWDIPSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.59, ALogP 1.17, HBA 5, HBD 6, PSA 159.57, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: LPZILHVBOKGNON-HKBOAZHASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.61, ALogP 1.79, HBA 5, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): O=c1[nH]c2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: CYELEEUSIXQPPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 279.26, ALogP 0.72, HBA 6, HBD 1, PSA 85.05, QED 0.56
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4ncccc4n3c2=O)cc1
InChIKey: GBTIKVGSZHUAOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 309.29, ALogP 0.73, HBA 7, HBD 1, PSA 94.28, QED 0.59
Compound (SMILES): O=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIKey: GGMPKWPXIOLCTN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 305.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.25, ALogP 0.86, HBA 6, HBD 1, PSA 85.05, QED 0.56
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JLIZHCYTSUGKKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.59, ALogP 6.04, HBA 7, HBD 4, PSA 117.85, QED 0.19
Compound (SMILES): Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HIRRHXZKTMZOHN-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.52, ALogP 4.72, HBA 7, HBD 4, PSA 112.06, QED 0.17
Compound (SMILES): CN(C(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: CECVMCWVJXADBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 515.58, ALogP 5.39, HBA 7, HBD 3, PSA 126.13, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: JXQPQFMCKHLMHM-GIBFOZDASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.33, ALogP 2.75, HBA 5, HBD 4, PSA 123.93, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: BOZOHNUKGXLOGE-GIBFOZDASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.32, ALogP 3.19, HBA 4, HBD 3, PSA 103.7, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: TVGDGROMNKHJPS-GIBFOZDASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.78, ALogP 3.7, HBA 4, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1
InChIKey: RTFCNZPBNRXDGF-PHDJUTGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.36, ALogP 3.06, HBA 5, HBD 3, PSA 112.93, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)ccc1O
InChIKey: BDQAAUMNOHRYQO-XMFMUOABSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.36, ALogP 2.76, HBA 6, HBD 4, PSA 133.16, QED 0.33