lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O
InChIKey: ILMCKVANSPMARK-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 544.55, ALogP 4.88, HBA 6, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): O=c1ccc2ccccc2c2ccccc12
InChIKey: WJFOWHGZSALYEC-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49806 nM (pChEMBL 4.302999973297119)
Descriptors: MW 206.24, ALogP 3.35, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CC(N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1
InChIKey: VABAYAIZYVCZML-UHFFFAOYSA-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  9920 nM (pChEMBL 5.002999782562256)
Descriptors: MW 429.54, ALogP 3.06, HBA 5, HBD 0, PSA 83.76, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChIKey: LUSCQGWIOGZNHP-MVOZIGHISA-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 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 604.79, ALogP 3.72, HBA 7, HBD 1, PSA 113.45, QED 0.46
Compound (SMILES): COc1cccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)c1
InChIKey: MLRCUPDUZVDLRF-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.43, ALogP 4.48, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cc(F)c(F)c(F)c4)cn23)c1
InChIKey: ZPOYVTJFWLFNPP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 481.48, ALogP 3.95, HBA 5, HBD 2, PSA 78.74, QED 0.3
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CC1
InChIKey: PRVBVITZLIFATO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.29, ALogP 4.7, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)C2CC3CCC2C3)c1C
InChIKey: URRLYZLQXGSQFG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
InChIKey: SXELCCLTOPMSOW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.87, ALogP 3.85, HBA 5, HBD 2, PSA 65.71, QED 0.61
Compound (SMILES): CSCCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ORUXVPGCSZCDTB-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 507.62, ALogP 3.62, HBA 11, HBD 1, PSA 103.35, QED 0.4
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-YLJHYDRVSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3804 nM (pChEMBL 5.420000076293945)
Descriptors: MW 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIKey: ZCNQYNHDVRPZIH-JXAWBTAJSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.89, ALogP 2.8, HBA 8, HBD 0, PSA 65.59, QED 0.58
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: FWPNMMUROZJSDS-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.83, ALogP 5.52, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(OC)cc4)ccc3n2C)CC1
InChIKey: UMMRIOXDJDYAGL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19160 nM (pChEMBL 4.71999979019165)
Descriptors: MW 451.57, ALogP 2.78, HBA 7, HBD 1, PSA 71.86, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(C)c1=O
InChIKey: PBQREDHRJYNERI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.35, ALogP 0.76, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: OCKOARMRNLYGDW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 471.48, ALogP 2.74, HBA 4, HBD 3, PSA 80.47, QED 0.53
Compound (SMILES): Cc1cc(N2CC(C)CC(C)C2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YWDXVUXVSUFMHB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 254.38, ALogP 4.03, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1Cl
InChIKey: DJYBLGYLEGVQNC-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.93, ALogP 5.48, HBA 4, HBD 1, PSA 46.39, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC(C)CCn2cccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: KXXWMJWQTMVZOF-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  6859.31 nM (pChEMBL 5.164000034332275)
Descriptors: MW 414.55, ALogP 3.35, HBA 6, HBD 1, PSA 68.62, QED 0.68
Compound (SMILES): CCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=O
InChIKey: DCRGCQORNJUMDP-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  27400 nM (pChEMBL 4.561999797821045)
Descriptors: MW 367.43, ALogP 3.13, HBA 6, HBD 1, PSA 116.47, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(/Sc2ccccc2C(=O)O)c2ccccc2)cc1
InChIKey: HSPPBCOQOOMBEU-LSDHQDQOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.5, ALogP 4.62, HBA 4, HBD 1, PSA 83.8, QED 0.38
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)CC3)c2c1C
InChIKey: RJKFZRRCCUNSER-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 459.55, ALogP 5.05, HBA 7, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: SFTGKTXMOZIZRK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 336.37, ALogP 3.19, HBA 5, HBD 1, PSA 70.71, QED 0.93
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCO
InChIKey: SEZVCHSJLFZPTL-VMPITWQZSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.23, ALogP 3.03, HBA 5, HBD 2, PSA 75.35, QED 0.72
Compound (SMILES): COc1ccc(C(NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)c2ccccc2C)cn1
InChIKey: JEUHINYNAOUGIF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89207 nM (pChEMBL 4.050000190734863)
Descriptors: MW 528.48, ALogP 5.7, HBA 5, HBD 1, PSA 63.69, QED 0.39
Compound (SMILES): Cc1cc(N2CCCC(O)C2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: DCAWGNPGZWYXSA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 242.32, ALogP 2.5, HBA 3, HBD 1, PSA 36.36, QED 0.83
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: GDJCDAZZQWCEDU-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1040 nM (pChEMBL 5.982999801635742)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)n1
InChIKey: UNBSNXGNUKBXRH-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  34810 nM (pChEMBL 4.458000183105469)
Descriptors: MW 416.46, ALogP 1.72, HBA 7, HBD 1, PSA 114.51, QED 0.68
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c1
InChIKey: XETCJQBQFLVMQJ-UVTDQMKNSA-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  12602.61 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.44, ALogP 2.64, HBA 6, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2sc3ccccc3c2Cl)cc1OC
InChIKey: RWTRIGWFUPKILS-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 401.92, ALogP 5.55, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cnccn2)c1
InChIKey: OBBCXEZPHUJSBJ-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.33, ALogP 4, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1C(F)(F)F
InChIKey: HIMOTPAEFIRMHB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 380.37, ALogP 3.07, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1
InChIKey: ALLMDXOJLKMJPV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 455.59, ALogP 4.13, HBA 9, HBD 1, PSA 89.77, QED 0.32
Compound (SMILES): CCc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: MBFFRMGBCNIZQR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 240.35, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC
InChIKey: OWGDIIVCTDFKEG-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  23231 nM (pChEMBL 4.633999824523926)
Descriptors: MW 326.36, ALogP 2.37, HBA 5, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(=O)n4nc(Nc5ccccc5OC)sc4nc3c2)CC1
InChIKey: CHWXTBBSMTYINQ-UHFFFAOYSA-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  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 507.57, ALogP 3.47, HBA 10, HBD 1, PSA 115.13, QED 0.39
Compound (SMILES): CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1
InChIKey: SVKHAVGWIITPOK-HQPLKVBUSA-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 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 714.06, ALogP 6.53, HBA 5, HBD 2, PSA 54.45, QED 0.16
Compound (SMILES): COc1ccc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)cc1
InChIKey: QERBKRCAUFRVFX-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 556.13, ALogP 5.48, HBA 9, HBD 2, PSA 84.67, QED 0.22
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 2775 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): COc1ccc(Cc2c(-c3ccc(OC)c(OC)c3)nc3ccc(C)cn23)c(C)c1
InChIKey: ZHGPKHBXSKWZEQ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2730 nM (pChEMBL 5.564000129699707)
Descriptors: MW 402.49, ALogP 5.23, HBA 5, HBD 0, PSA 44.99, QED 0.44
Compound (SMILES): Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1
InChIKey: QHIIMQHGRKBEBC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.95, ALogP 2.94, HBA 7, HBD 1, PSA 80.28, QED 0.63
Compound (SMILES): O=C(Cc1cccc(NC(=O)C2CCCN(C(=O)C3CCCC3)C2)c1)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: VBARNPPYWKWUCQ-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 546.67, ALogP 3.71, HBA 5, HBD 2, PSA 108.05, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WEPQULHUZREJGM-OLBLCMNKSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  100 nM (pChEMBL 7)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccccc1
InChIKey: VWMUGYPBAUPGFG-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 314.39, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCC(CC)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1(O)CC
InChIKey: XQDQBYIIIBVIBX-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 8324 nM (pChEMBL 5.079999923706055)
Descriptors: MW 375.55, ALogP 4.59, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: WOOMMHUHOYPAOS-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 389.45, ALogP 3.52, HBA 5, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1CC2CCC1C2
InChIKey: QGEMVMFPUKWEOJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  10050 nM (pChEMBL 4.998000144958496)
Descriptors: MW 251.28, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc(C)c(NC(=O)CCC2CCCC2)c(C)c1
InChIKey: BUUTYLFHZZXVTC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 259.39, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)c[nH]c12
InChIKey: IGRSLKWAYUDMTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 368.41, ALogP 2.76, HBA 4, HBD 1, PSA 87.31, QED 0.72
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)N=Nc1c(O)[nH]c2ccccc12)c1ccccc1
InChIKey: CGZQOOMOYSCWDN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 428.45, ALogP 4.23, HBA 5, HBD 4, PSA 127.14, QED 0.34
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: OQRFYDOAQDEDPP-OKTMYDMMSA-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 490.65, ALogP 4.75, HBA 8, HBD 1, PSA 88.66, QED 0.33
Compound (SMILES): O=C(CSc1nccc(O)n1)N1CCCc2ccccc21
InChIKey: KIZGKLVEHPMIQK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 301.37, ALogP 2.25, HBA 5, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): Oc1ccc2ccc(Cl)cc2c1
InChIKey: QSDSWPOSISCSSI-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  41930 nM (pChEMBL 4.376999855041504)
Descriptors: MW 178.62, ALogP 3.2, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CC(C)N1CCOC(c2ccc(O)c(O)c2)C1.Cl
InChIKey: GZYSFHADEFPLMC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92330 nM (pChEMBL 4.034999847412109)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: XGEPKYDWWVMINR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 305.38, ALogP 1.27, HBA 4, HBD 0, PSA 45.25, QED 0.83
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)c1
InChIKey: REBZSJPMXZGZLR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89203 nM (pChEMBL 4.050000190734863)
Descriptors: MW 495.51, ALogP 4.55, HBA 5, HBD 2, PSA 78.74, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(C(C)=O)cc3)cnc12
InChIKey: NLYYCXUFNGGFMC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 483.57, ALogP 4.12, HBA 6, HBD 2, PSA 95.81, QED 0.37
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)oc2cc(Cl)ccc21
InChIKey: CGQQUAZUALGBAL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.77, ALogP 3.29, HBA 5, HBD 1, PSA 73.47, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccc6ccccc6c5)cnc34)cc2)cc1
InChIKey: MIHHWBVNJDEABA-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 505.6, ALogP 6.4, HBA 6, HBD 2, PSA 88.39, QED 0.27
Compound (SMILES): Cc1ccccc1NC1c2ccccc2C(=O)N1c1ccccc1C
InChIKey: LFYMOXIUMFILDR-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 328.42, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1
InChIKey: UVLKXYXYPDJJLD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 375.43, ALogP 2.89, HBA 3, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)ccc1O
InChIKey: UIQWSLAVUANCOV-ZRDIBKRKSA-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  41470 nM (pChEMBL 4.381999969482422)
Descriptors: MW 369.42, ALogP 2.71, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GNVGMDBDVQJTSG-UHFFFAOYSA-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  9660 nM (pChEMBL 5.014999866485596)
Descriptors: MW 404.44, ALogP 2.74, HBA 6, HBD 0, PSA 106.82, QED 0.42
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1Cc1ccccc1
InChIKey: IHRNZBRHXCAOOP-BUHFOSPRSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.31, ALogP 5.38, HBA 3, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): CCN1CCCC1CN(Cc1cc2ccc(C)cc2nc1O)C(S)=Nc1ccc(F)cc1
InChIKey: IAOCUTNXIRNAQJ-UHFFFAOYSA-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 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.6, ALogP 5.29, HBA 4, HBD 2, PSA 51.96, QED 0.3
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2cccc3ccccc23)c1
InChIKey: OUWMWGBYOMCRCZ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 311.41, ALogP 4.26, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): COc1ccc(OCCNC(=O)C2(C)CCN2Cc2ccc(SC)cc2)cc1
InChIKey: AUDIFWHZKNICFG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  28501 nM (pChEMBL 4.545000076293945)
Descriptors: MW 400.54, ALogP 3.58, HBA 5, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc(Br)c(Br)o1.O=C(O)C(F)(F)F
InChIKey: FPSIRADBMYPZTN-PFEQFJNWSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 540.26, ALogP 3.35, HBA 5, HBD 2, PSA 77.82, QED 0.61
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): O=C(Nc1nc2ccc(NC(=O)c3n[nH]c4c3CCc3ccccc3-4)cc2s1)c1ccccc1
InChIKey: DOYVHVBLLDUDHZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule 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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 465.54, ALogP 5.29, HBA 5, HBD 3, PSA 99.77, QED 0.34
Compound (SMILES): CC(NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1
InChIKey: NUUSDAHBZWJPKI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4540 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 330.39, ALogP 2.97, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12
InChIKey: VBZVAROYTPQYOR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  1312 nM (pChEMBL 5.881999969482422)
Descriptors: MW 315.37, ALogP 2.71, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NN=C2CCCCC2)cc1
InChIKey: KVTUOEDVLCFCHU-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.34, ALogP 2.19, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): OC(c1cc(F)cc(Cl)c1)c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1
InChIKey: VJWCRIWNBXGSEW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  17496 nM (pChEMBL 4.756999969482422)
Descriptors: MW 370.73, ALogP 4.97, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N/N=C\c2c[nH]c3ccccc23)cc1
InChIKey: RDBKXAYOPXXCDJ-BKUYFWCQSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 384.46, ALogP 2.3, HBA 4, HBD 3, PSA 103.42, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: PFTRXNGHQJTUGU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 397.43, ALogP 3.08, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl
InChIKey: QMQBBUPJKANITL-PQMWQWLJSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-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 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): C[C@@H](CN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: INEQFSKWQJGMAF-SFHVURJKSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 426.52, ALogP 3.85, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-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 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): CC1CN(C(=O)C(=O)c2c[nH]c3ccccc23)CC(C)O1
InChIKey: UMYBEXKFRRPZGU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.33, ALogP 1.99, HBA 3, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): O=c1ccc2ccccc2c2ccccc12
InChIKey: WJFOWHGZSALYEC-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 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.24, ALogP 3.35, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CC(N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1
InChIKey: VABAYAIZYVCZML-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6240 nM (pChEMBL 5.204999923706055)
Descriptors: MW 429.54, ALogP 3.06, HBA 5, HBD 0, PSA 83.76, QED 0.52
Compound (SMILES): COc1cccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)c1
InChIKey: MLRCUPDUZVDLRF-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.43, ALogP 4.48, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CC1
InChIKey: PRVBVITZLIFATO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.29, ALogP 4.7, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
InChIKey: SXELCCLTOPMSOW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  10190 nM (pChEMBL 4.992000102996826)
Descriptors: MW 374.87, ALogP 3.85, HBA 5, HBD 2, PSA 65.71, QED 0.61
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78