lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BNPXHNITLJSHOQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: JOPXSOWZGARKAE-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccn3)n2)cc1
InChIKey: PQIPAPNLNPLMLK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12911 nM (pChEMBL 4.888999938964844)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIKey: BDJQUMFXFGIMBB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 422.46, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIKey: XRRKZFOXIIRDEC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 384.52, ALogP 4.13, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1Cl
InChIKey: RNVOAQOKHPKAQK-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 = 23280 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.89, ALogP 3.39, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(C)=NNc2ccccc2)ccc1O
InChIKey: CARBZLPSZKHGRZ-KDULSGBTSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  51890 nM (pChEMBL 4.284999847412109)
Descriptors: MW 282.34, ALogP 3.9, HBA 4, HBD 2, PSA 53.85, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCCN(Cc2ccccc2)C1)c1cc(Cl)cc(Cl)c1
InChIKey: GUYBOZFNFIBYNJ-GOSISDBHSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GRGPYRFLZBQNID-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 592.56, ALogP 5.36, HBA 4, HBD 2, PSA 78.51, QED 0.23
Compound (SMILES): COc1ccccc1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1
InChIKey: LEYBVJCWDHQHRT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 500.67, ALogP 3.19, HBA 6, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C(C)Sc4nncs4)cc3)sc2c1
InChIKey: RCHCVYAJKNGFQP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64592 nM (pChEMBL 4.190000057220459)
Descriptors: MW 412.57, ALogP 5.24, HBA 7, HBD 1, PSA 67.77, QED 0.45
Compound (SMILES): Cn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)c2ccccc2c1=O
InChIKey: RTIQTOUFLISMMI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 347.34, ALogP 1.16, HBA 8, HBD 1, PSA 107.59, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1N1CCCC1
InChIKey: ZOAQYHQNVPIKDS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 349.26, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=CS(=O)(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12
InChIKey: FETZQIOHMSCAJT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.38, ALogP 3.32, HBA 5, HBD 0, PSA 65.49, QED 0.69
Compound (SMILES): CC(C)=CCc1c(O)cc2c(=O)c3ccc(O)cc3oc2c1O
InChIKey: CAIXCMVHTLUODR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 312.32, ALogP 3.57, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): OCCCc1nc2ccccc2n1CCOc1ccccc1
InChIKey: FUELIQRTOLTNFC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 296.37, ALogP 3.04, HBA 4, HBD 1, PSA 47.28, QED 0.73
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: AWCQKCKXRJXGKF-GDBLWAKPSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 910.14, ALogP -0.25, HBA 21, HBD 5, PSA 285.2, QED 0.05
Compound (SMILES): COCCNP(=O)(c1ccccc1)c1nc2ccccc2s1
InChIKey: PKECRIJVRDXCKN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 2.76, HBA 4, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1
InChIKey: BZSSGVBNSBUNJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.27, ALogP 1.72, HBA 6, HBD 2, PSA 101.38, QED 0.75
Compound (SMILES): COc1ccc(F)c(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c1
InChIKey: WKUJCBUQRIOKLL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.49, ALogP 4.06, HBA 7, HBD 0, PSA 67.52, QED 0.47
Compound (SMILES): CC(=O)c1ccc[n+](CC(=O)NC(C)c2ccccc2)c1.[Cl-]
InChIKey: UQTIXRAYEKKADI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.35, ALogP 2.05, HBA 2, HBD 1, PSA 50.05, QED 0.67
Compound (SMILES): CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: OJOVYKHIXCPHFT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  55530 nM (pChEMBL 4.255000114440918)
Descriptors: MW 374.49, ALogP 2.06, HBA 5, HBD 3, PSA 84.91, QED 0.75
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S
InChIKey: ZESLDEAOZVJGQU-YHYXMXQVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: PUBCHEM_BIOASSAY: Late stage assay provider counterscreen for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg): Luminescence-based cell-based dose response assay for partial agonists of the peroxisome proliferator-activated receptor alpha (PPARA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1051, AID1300, AID1319, AID1679, AID1808, AID504446, AID504447, AID504452, AID504453, AID631]
Measurement: EC50  57 nM (pChEMBL 7.24399995803833)
Descriptors: MW 329.35, ALogP 2.64, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: PKFNSXALROMBRG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 264.31, ALogP 1.81, HBA 6, HBD 2, PSA 75.35, QED 0.5
Compound (SMILES): CC1CCOC2(O1)C(=O)Nc1ccccc12
InChIKey: CABHZQQZJZDWNZ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.24, ALogP 1.62, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): C[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIKey: CLZKFFPXPZBPDR-GMBHYSGOSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3340 nM (pChEMBL 5.47599983215332)
Descriptors: MW 639.75, ALogP 4.32, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): COC(=O)c1ccc(NCc2c(O)ccc(O)c2Br)cc1Cl
InChIKey: KTAXLDMUDOECBY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 386.63, ALogP 3.91, HBA 5, HBD 3, PSA 78.79, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(C(=O)O)cc1.Cl
InChIKey: INEZYGHQMPTIIK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 394.38, ALogP 3.64, HBA 7, HBD 2, PSA 114.82, QED 0.61
Compound (SMILES): O=C(NCCO)Nc1ccc(Cl)cc1
InChIKey: QEZHKMSSOWUPSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.65, ALogP 1.45, HBA 2, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)cnn1-c1ccccc1
InChIKey: LCCSSRNYEMGSKZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 21333 nM (pChEMBL 4.670000076293945)
Descriptors: MW 462.51, ALogP 2.68, HBA 8, HBD 1, PSA 101.04, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: ZTZKHOQVFOXMSO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 5.06, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): I.OCCNC1=NCCN1
InChIKey: VXCXYBPLDBBRDV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 129.16, ALogP -1.47, HBA 4, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: CHDLYHTXJUVGMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)s2)cc1
InChIKey: XINPPRQCQAVBDZ-WOJGMQOQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  16480 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 330.41, ALogP 1.93, HBA 6, HBD 2, PSA 79.95, QED 0.51
Compound (SMILES): CC(C)c1nc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)cs1
InChIKey: GSDKCMWRUKEVLN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13196.55 nM (pChEMBL 4.880000114440918)
Descriptors: MW 433.02, ALogP 4.35, HBA 5, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): COc1ccc(C)cc1/N=c1\ssnc1Cl
InChIKey: STBXUKCMDNSOKU-BENRWUELSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.78, ALogP 3.41, HBA 5, HBD 0, PSA 34.48, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: AVLXSCZSESAVBL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 436.54, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.73
Compound (SMILES): O=C1NC2c3c(Cl)sc(Cl)c3C(=O)C2O1
InChIKey: BYWUOXFHZWXCQT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3745 nM (pChEMBL 5.429999828338623)
Descriptors: MW 264.09, ALogP 2.4, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COC(=O)c1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: OJNYYBUWIWRUKR-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.43, ALogP 3.94, HBA 7, HBD 0, PSA 79.65, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1OC
InChIKey: YBSUHJKTTARXOB-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 423.49, ALogP 3.21, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OCC
InChIKey: PFGLPDBPOYUXEK-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.62, ALogP 6.42, HBA 7, HBD 2, PSA 84.84, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SCC1=O
InChIKey: KJEPGRNXDUXOLD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.76, ALogP 2.84, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C)n(CCc2c[nH]cn2)c1C
InChIKey: ATPDMLPESQLQGZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  53.3 nM (pChEMBL 7.2729997634887695)
Descriptors: MW 261.32, ALogP 2.25, HBA 4, HBD 1, PSA 59.91, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: ZPKSHMQEZVEFDM-HNNXBMFYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.52, ALogP 1.06, HBA 6, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: UIKJGARBOREAPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.83, ALogP 1.99, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Br.O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQWPIKAAAUHCSN-HYEBSWNJSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): OCc1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIKey: BHDGQUVMEWPKHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.4, ALogP 4.06, HBA 6, HBD 2, PSA 71.18, QED 0.57
Compound (SMILES): C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIKey: PVEHXQZUOGFZJL-ZGJMHZNISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69491 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 667.82, ALogP 6.31, HBA 5, HBD 3, PSA 111.73, QED 0.08
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILKGZCQNPRKMJP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.71, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1CSc1nnnn1-c1ccccc1
InChIKey: FGAKRVUNDUOKKO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 312.35, ALogP 2.65, HBA 6, HBD 1, PSA 80.9, QED 0.73
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIKey: YBOKWANEQAUMLA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11777.02 nM (pChEMBL 4.928999900817871)
Descriptors: MW 432.57, ALogP 3.44, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)N1CCOCC1
InChIKey: IOPHPORUFFHIRX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 278.33, ALogP 0.92, HBA 5, HBD 0, PSA 51.54, QED 0.82
Compound (SMILES): CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1
InChIKey: NLUGUZJQJYVUHS-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 502.56, ALogP 2.17, HBA 9, HBD 1, PSA 120.89, QED 0.23
Compound (SMILES): CC1=C(O)C(O)=C(C2=C(O)C(O)=C(C)C(=O)C2=O)C(=O)C1=O
InChIKey: IXPNKNQCMVKKQH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  28290 nM (pChEMBL 4.547999858856201)
Descriptors: MW 306.23, ALogP 0.58, HBA 8, HBD 4, PSA 149.2, QED 0.41
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIKey: WBYOTMDLFSMNOV-SSYAZSBWSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  23700 nM (pChEMBL 4.625)
Descriptors: MW 470.91, ALogP 3.82, HBA 6, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: YPFPHVIHIWFUMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): C=CCSc1nnc2c(n1)-c1cccc3cccc-2c13
InChIKey: NFHZCGDXUNQCAC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 277.35, ALogP 3.95, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Cl.O=C(O)c1ccc(CNCc2cccc(Cl)c2)cc1
InChIKey: AMKVJVWRYQRWGG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.74, ALogP 3.33, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCc1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: RCOIZIFMFNASTI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.81, ALogP 4.25, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccc(F)cc3C3C=CCC32)cc1
InChIKey: QZGKQUSGJHPTPW-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.34, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2ccc(C(F)(F)F)cc2)c1
InChIKey: DHXLYFJASXNNQV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.38, ALogP 4.19, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc(C(C)(C)C)c1
InChIKey: USUIVANRBBDKHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 425.54, ALogP 6.9, HBA 1, HBD 1, PSA 12.03, QED 0.42
Compound (SMILES): COc1ccccc1C1(CCNC(C)c2cccs2)CCOC(C(C)C)C1
InChIKey: CEYBVEUXOMNZSU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 10059 nM (pChEMBL 5)
Descriptors: MW 387.59, ALogP 5.57, HBA 4, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: WSYVDQZVPBYTFO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.29, ALogP 2.19, HBA 4, HBD 2, PSA 94.88, QED 0.9
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: HUZTYZBFZKRPFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against dopamine receptor D2 by 3H ligand binding experiments.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-n2[nH]c3ccccc3c2=O)c1
InChIKey: WBELOCIENAAVCE-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 2.94, HBA 2, HBD 1, PSA 37.79, QED 0.7
Compound (SMILES): Cc1nc(Cc2nnc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)o2)cs1
InChIKey: VHWJEHGAZCRHMV-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54669 nM (pChEMBL 4.26200008392334)
Descriptors: MW 443.55, ALogP 3.67, HBA 8, HBD 1, PSA 101.22, QED 0.6
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1nc2ccccc2s1
InChIKey: PJGUQBBWVNPJAB-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  32030 nM (pChEMBL 4.49399995803833)
Descriptors: MW 410.48, ALogP 3.28, HBA 8, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2Cl)CC1
InChIKey: JCPUZLQBRRUUJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Scintillation Proximity Assay: The scintillation proximity assay (SPA) is designed to measure PARP activity using purified recombinant PARP-1 enzyme and is ideal for high throughput screening of small molecular inhibitors for drug discovery. Here, recombinant human PARP-1 or PARP-2 enzyme was incubated with substrate mix (NAD, 3H-NAD and biotinylated-NAD) and the [3H] and biotin-labeled ADP-ribose polymers were captured using Streptavidin-conjugated PVT SPA beads. In the absence of enzyme inhibition, 100% signal was obtained. Inhibitors are identified by a decrease in signal when PARP-1 or PARP-2 mediated poly-ADP ribose polymer formation is reduced.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.88, ALogP 3.27, HBA 5, HBD 1, PSA 69.56, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Cl)cc3C(=O)N12
InChIKey: BZTDDWBXGLJIBY-MBPYSEENSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3137 nM (pChEMBL 5.5)
Descriptors: MW 474.94, ALogP 5.05, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1cc(-c2ccccc2)n[nH]1
InChIKey: UHTFCSINTBZLHP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.45, ALogP 4.21, HBA 4, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): CNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIKey: ZZPHOUBXCHTZFO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDCE1 as substrate incubated for 30 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.41, ALogP 1.09, HBA 6, HBD 1, PSA 75.02, QED 0.83
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)cc2CC1C
InChIKey: SWXLNLBTHNSVSB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.54, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(O)cc1
InChIKey: OGBOHXYUBHDVMN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.38, ALogP 3.17, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C
InChIKey: AKKLOFICWQZLJB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 375.86, ALogP 3.24, HBA 4, HBD 2, PSA 82.27, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: HHCJFOCCKUSTFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.06, ALogP 3.46, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: MVNHOZLXKLOTDT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Cellular Assay: Inhibition of AKT was measured by Western blotting using specific antibodies against phospho-Ser473-AKT in MiaPaCa-2 cells.Inhibition of AKT was measured by Western blots using specific antibodies against phospho-Ser473-AKT in HT-29 lung cancer cells. Inhibition of the phosphorylation of AKT and its downstream targets was measured by Western blotting using rabbit polyclonal antibodies to phospho-Ser473-AKT, phospho-Thr308-AKT, total-AKT, phospho-Ser9-GSK3β, phospho-Ser21-GSK3β, phospho-Ser241-PDK1 and phospho-Thr389p70S6-kinase (New England Biolabs/Cell Signaling Technology Inc.) using β-Actin as a loading control as described in Mol Cancer Ther 7:2621 (2008). Bands corresponding to phospho-Ser473-AKT and total AKT were quantified using Eagle Eye software (BioRad) and Kodak X-Omat™ Blue XB (NEN™, Life Science Products). Cell growth inhibition was determined using a microcytotoxicity assay and apoptosis was measured as described in Mol Cancer Ther 7:2621 (2008).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.37, ALogP 3.89, HBA 3, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: QKLASGDQCHUAJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.31, HBA 6, HBD 2, PSA 92.25, QED 0.65
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: APKVTBBQYOYTSN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.34, ALogP 1.37, HBA 6, HBD 2, PSA 120.61, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCOCC4)c(F)cc3c2=O)cc1
InChIKey: DDCKCUPTJXBJPJ-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 55830 nM (pChEMBL 4.25)
Descriptors: MW 416.47, ALogP 2.66, HBA 6, HBD 0, PSA 68.61, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1
InChIKey: CCKMJZYTUHLRHM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.54, ALogP 3.85, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): O=C(c1ccccc1)C1OC1c1ccccc1
InChIKey: UQGMJZQVDNZRKT-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 224.26, ALogP 3.01, HBA 2, HBD 0, PSA 29.6, QED 0.59
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3o2)n1
InChIKey: KGSKSXVYMWZNHB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 349.35, ALogP 2.98, HBA 7, HBD 2, PSA 106.07, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
InChIKey: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: OMEFRPHBQGKDMC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 405.77, ALogP 3.32, HBA 7, HBD 1, PSA 95.71, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1CC(O)C(C)(C)O2
InChIKey: BLZMHRPUJFCGIJ-UXBLZVDNSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  56870 nM (pChEMBL 4.244999885559082)
Descriptors: MW 354.4, ALogP 3.37, HBA 5, HBD 2, PSA 75.99, QED 0.65