lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HEK293 cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: PIDRHOSHBSZGGQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 276.24, ALogP 1.9, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: BUVGQEXSQXRZQG-LBQSHGEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin-4 receptor 
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 2007.22
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: VIPZGFVAWMFKDS-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.52, ALogP 7.13, HBA 3, HBD 1, PSA 63.33, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): c1cn(CCCNc2[nH]cnc3ncnc2-3)cn1
InChIKey: YRKNUEQFXHPPDI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.27, ALogP 1, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3
Measurement: Kd = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLLJFSCSXTYVTN-UPWOUFKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 2660.96
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B2 catalytic domain and UCR2 (92 to 521) expressed in Escherichia coli BL21 using [3H]-cAMP/[3H]-cGMP after 15 mins by liquid scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity for kainate Glutamate receptor GluR5 expressed in Sf9 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 476.58, ALogP 4.23, HBA 8, HBD 2, PSA 102, QED 0.35
Compound (SMILES): O=C(NCCc1ccccc1)NC1CCCCC1
InChIKey: YJAMPQZPTKVFIU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.35, ALogP 2.86, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: WUPWWTKSYQSCFQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: HGULMEYATWWKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 372.79, ALogP 0.28, HBA 8, HBD 4, PSA 160.19, QED 0.53
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of Stress activated protein kinase 4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
InChIKey: YQWUJQMJCQBCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 298.17
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of MARK2 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIKey: QSUSKMBNZQHHPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as [gamma33P]ATP utilization by microplate scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 5.12, HBA 4, HBD 1, PSA 50.94, QED 0.42
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RVSLLQIPFFIMSB-KPKJPENVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibitory concentration against dopamine receptor D3
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KSSFIOAISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]paroxetine binding to 5-hydroxytryptamine transporter in rat cerebral cortex membranes
Measurement: Ki = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Low inhibition constant against [3H]spiperone binding to human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11895.2 nM (pChEMBL 4.920000076293945)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: KASHBTOPZJTDFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: OENDJQYCPXNUJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.91, ALogP 3.79, HBA 9, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using o-NPA (nitrophenyl acetate) as substrate
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfected with receptor-eYFP construct and beta-arrestin2-Rluc assessed as induction of receptor-mediated beta-arrestin recruitment by BRET assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: PIDRHOSHBSZGGQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.24, ALogP 1.9, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: VIPZGFVAWMFKDS-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 435.52, ALogP 7.13, HBA 3, HBD 1, PSA 63.33, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3
Measurement: Kd = 3.927 nM (pChEMBL 8.40999984741211)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at room temperature, transferred to 4% paraformaldehyde (PFA) and gently shaken for 30 min, then washed twice again in PBS. The cardiomyocyte suspension was next transferred to 0.8 cm2 wells, each coated with 8 μg laminin (Invitrogen), and incubated at 37° C. for 2 h. PBS was replaced by 0.1% Triton X100 in PBS, and incubated for 10 min at 37° C. Proximity ligation assay was then performed with the Duolink II proprietary system (Olink Bioscience, Uppsala, Sweden), according to the manufacturer's protocol (Soderberg, O., et al., Direct observation of individual endogenous protein complexes in situ by proximity ligation. Nat Methods, 2006. 3(12): 995-1000).Cardiomyocytes were scanned on a Zeiss LSM 710 confocal microscope (excitation 543 nm HeNe laser, through a MBS 488/543 dichroic mirror, emission collected at 565-589 nm). ImageJ 1.44p software (http://imagej.nih.gov/ij) was used for analysis of single-cell intracellular fluorescence intensity by measuring whole cell mean gray value. Results were corrected for background fluorescence signal.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.58, ALogP 4.23, HBA 8, HBD 2, PSA 102, QED 0.35
Compound (SMILES): O=C(NCCc1ccccc1)NC1CCCCC1
InChIKey: YJAMPQZPTKVFIU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.35, ALogP 2.86, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: WUPWWTKSYQSCFQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: HGULMEYATWWKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.79, ALogP 0.28, HBA 8, HBD 4, PSA 160.19, QED 0.53
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase 3 beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
InChIKey: YQWUJQMJCQBCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of full length human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.17
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIKey: QSUSKMBNZQHHPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q5SC61
Assay: Inhibition of Toxoplasma gondii recombinant MAPK1 expressed in Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.51, ALogP 5.12, HBA 4, HBD 1, PSA 50.94, QED 0.42
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RVSLLQIPFFIMSB-KPKJPENVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory concentration against Histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KSSFIOAISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High inhibition constant against [3H]spiperone binding to human Dopamine receptor D2S expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey: SSOLNOMRVKKSON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.74, ALogP 2.21, HBA 2, HBD 5, PSA 83.79, QED 0.41
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: KASHBTOPZJTDFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-methylumbelliferone acetate) as substrate
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfected with receptor-eYFP construct and beta-arrestin2-Rluc assessed as induction of receptor-mediated beta-arrestin recruitment by BRET assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat prostanoid EP4 receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3
Measurement: Kd = 3.513 nM (pChEMBL 8.449999809265137)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat recombinant GluR2 expressed in Sf9 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86