lovingscience/chembl-v37-raw-activities huggingface dataset:
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.41, ALogP 0.25, HBA 5, HBD 1, PSA 99.66, QED 0.76
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: XKFYLGKZHGAFOU-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
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): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(Cl)cc1
InChIKey: ZIBHMKPBIFNDIC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.77, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1
InChIKey: DYLGOXQLIURIPQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.48, ALogP 3.9, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: GKADZDQTJJUSFA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.79, ALogP 3.06, HBA 4, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2cccs2)s1
InChIKey: COFDIHZDVVMZPB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Modulation of GABAA alpha1beta3gamma2S 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 = 67200 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 2.5 mM glucose
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 213.68, ALogP 2.85, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIKey: AWQDEPOBZKVDQV-FMTVUPSXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 312.32, ALogP 2.25, HBA 5, HBD 0, PSA 69.67, QED 0.78
Compound (SMILES): O=C1C[C@H]2OC3(CCCC3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: XCZHOTOHALTCOW-XIKOKIGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 324.33, ALogP 2.39, HBA 5, HBD 0, PSA 69.67, QED 0.69
Compound (SMILES): O=C1C[C@H]2O[C@@H](c3cccc(O)c3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: SEAKJVAUJPHEMF-OREJSRFESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.34, ALogP 2.52, HBA 6, HBD 1, PSA 89.9, QED 0.78
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIKey: AWQDEPOBZKVDQV-IUUKEHGRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.32, ALogP 2.25, HBA 5, HBD 0, PSA 69.67, QED 0.78
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1
InChIKey: PYVJEAZDEZTGIS-UBKPWBPPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.04, ALogP 2.78, HBA 5, HBD 3, PSA 94.81, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cccnc1
InChIKey: HZJJUKVYCGGFJN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.04, ALogP 3.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): O=C(c1ccc(O)cc1)c1oc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1
InChIKey: QVLQPNSLXBGWGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.44, ALogP 6.41, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCC(F)(F)F
InChIKey: OBGDVZSRUCWITM-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 434.44, ALogP 2.36, HBA 5, HBD 0, PSA 83.99, QED 0.62
Compound (SMILES): O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1cccs1
InChIKey: RLTNIWJCLHLMDP-XYOKQWHBSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.3, ALogP 3, HBA 6, HBD 0, PSA 81.8, QED 0.38
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
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 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 = 36.31 nM (pChEMBL 7.440000057220459)
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 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 = 81.28 nM (pChEMBL 7.090000152587891)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
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 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 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.41, ALogP 0.68, HBA 3, HBD 5, PSA 141.05, QED 0.24
Compound (SMILES): Nc1ccc([C@@H]2O[C@@H]3CC(=O)O[C@@H]3C3=C2C(=O)c2ccccc2C3=O)cc1
InChIKey: IHBRLMBTNSCUNU-OREJSRFESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 361.35, ALogP 2.4, HBA 6, HBD 1, PSA 95.69, QED 0.62
Compound (SMILES): CC1(C)O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIKey: YNQWJSGTQYKNOA-HWPZZCPQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 298.29, ALogP 1.86, HBA 5, HBD 0, PSA 69.67, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Cl)cc1
InChIKey: ZDMUFSJTENTNDA-NGYBGAFCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.5, ALogP 4.04, HBA 4, HBD 3, PSA 81.92, QED 0.49
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
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(CO)c2)c1.O=C(O)/C=C/c1ccccc1
InChIKey: YAZYYGDPISTBAK-DTHFRSEHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.65, ALogP 2.83, HBA 7, HBD 5, PSA 150.98, QED 0.12
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: WHEYGJDSYCCQAZ-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.65, ALogP 2.75, HBA 7, HBD 5, PSA 142.11, QED 0.21
Compound (SMILES): N/C(=N\C(=O)CCNC(=O)c1cc2ccccc2[nH]1)NCCCc1c[nH]cn1
InChIKey: GKMDOAPQOLIJEW-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 = 83.18 nM (pChEMBL 7.079999923706055)
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 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 = 346.74 nM (pChEMBL 6.460000038146973)
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 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 = 30.2 nM (pChEMBL 7.519999980926514)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 2.5 mM glucose
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
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 2.5 mM glucose
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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 2.5 mM glucose
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
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 2.5 mM glucose
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
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 2.5 mM glucose
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
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 2.5 mM glucose
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
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 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 > 1000 nM (pChEMBL 6)
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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.34, ALogP 4.16, HBA 2, HBD 1, PSA 39.16, QED 0.77
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(-c2ccc(F)cc2)c1
InChIKey: IMSWYUSDAWBQBK-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 = 695 nM (pChEMBL 6.159999847412109)
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]1c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: SUTPDSQFTVTPTM-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 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.76, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.88
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: ADFFPOQRVAHNJP-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 291.32, ALogP 4.43, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N#Cc1ccc(-c2cccc([C@H]3C[C@@H]3CN)c2)cc1
InChIKey: RJAXRWHUGFJAPO-GBNZRNLASA-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 248.33, ALogP 3.29, HBA 2, HBD 1, PSA 49.81, QED 0.91
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 N-N,diethyl-formamide as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
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: Displacement of [3H]Org43553 from human luteinizing hormone receptor expressed in CHOK1 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 = 58500 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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.64, ALogP 4.79, HBA 5, HBD 0, PSA 83.99, QED 0.25
Compound (SMILES): Fc1ccc(C2=C(c3ccncc3)CCC2)cc1
InChIKey: ARGQQNXCNPXUIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 239.29, ALogP 4.32, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): Fc1ccc(-c2occc2-c2ccncc2)cc1
InChIKey: SOYRTOOOBWIXML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 239.25, ALogP 4.15, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): Clc1cccc(-c2nc(-c3ccc(-c4ccon4)s3)no2)c1
InChIKey: JGYAIAVLTGPCGO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.77, ALogP 4.77, HBA 6, HBD 0, PSA 64.95, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)cs1
InChIKey: WEEMTLZDWQOOKJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.26, ALogP 2.77, HBA 7, HBD 0, PSA 94.95, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIKey: VXDJRTJBOJFUOC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 3.05, HBA 3, HBD 2, PSA 88.03, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIKey: HAAKGZGPTZACGX-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 3.98, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3nc4ccccc4s3)cc2c1
InChIKey: QAEMTMUJMKNASA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infected Sf9 cells using [3H]PIP2 by flashplate biochemical assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.38, ALogP 4.04, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3nnc(-c4ccccc4)nc3s2)cc1
InChIKey: NCPMGOXPOHLXNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
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 strand transfer activity
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P30968
Assay: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 528.4 nM (pChEMBL 6.28000020980835)
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: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 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 = 844 nM (pChEMBL 6.070000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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 2.5 mM glucose
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
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 2.5 mM glucose
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 2.5 mM glucose
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
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 2.5 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 2.5 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]1c1cccc(-c2cc3ccccc3o2)c1
InChIKey: YQXRKAIFNAGBFJ-QNBGGDODSA-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 263.34, ALogP 4.16, HBA 2, HBD 1, PSA 39.16, QED 0.77
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: HPKOLCIULZGXQQ-VNYZMKMESA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.31, ALogP 3.55, HBA 1, HBD 1, PSA 26.02, QED 0.87