lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Luciferase Inhibition Counter Screen Measured in Biochemical System Using Plate Reader - 2038-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): COc1ccc(CN(C)c2ncnc3sccc23)c(OC)c1OC
InChIKey: AWHOUECFNCVQJN-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  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 345.42, ALogP 3.35, HBA 7, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)c1ccccn1)NC1CCCCC1
InChIKey: LSEVJYICQVRNMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.48, ALogP 3.23, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2
InChIKey: LNELBQZKXVASLW-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 469.48, ALogP 4.13, HBA 6, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: FJXAOERLUUKCGO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 24470 nM (pChEMBL 4.610000133514404)
Descriptors: MW 474.88, ALogP 4.19, HBA 7, HBD 3, PSA 151, QED 0.25
Compound (SMILES): CC(=O)N1CCN=C1SCc1cccc(F)c1
InChIKey: CKVDVAVFZYWKGK-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 = 6739 nM (pChEMBL 5.170000076293945)
Descriptors: MW 252.31, ALogP 2.28, HBA 3, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIKey: ATRGLUOXQMZJIC-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 478.48, ALogP 3.02, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-]
InChIKey: TVHASYBZQSLFAU-UHFFFAOYSA-M
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.6, ALogP 3.87, HBA 3, HBD 3, PSA 60.69, QED 0.24
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: IBUIILNAJLHSRC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 245.3, ALogP 0.05, HBA 4, HBD 1, PSA 75.29, QED 0.8
Compound (SMILES): C#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1.[Br-]
InChIKey: WOLXNNBUDIKQGX-UHFFFAOYSA-M
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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.79, ALogP 3.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: XGKSLQWICNZZSI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 309.32, ALogP 2.03, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): Clc1nss/c1=N\c1nc2ccccc2s1
InChIKey: PSSKOCKSWDXEHO-WQLSENKSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.81, ALogP 3.7, HBA 6, HBD 0, PSA 38.14, QED 0.64
Compound (SMILES): Cc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: OPBVEGBRJGQOIK-LUAWRHEFSA-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 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): COC1=CC(=O)C(C2CC(=O)c3c(O)cc(O)cc3O2)=CC1=O
InChIKey: LALMIDHSHXJNPR-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 316.27, ALogP 1.04, HBA 7, HBD 2, PSA 110.13, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)C2Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: RZHQKEHUOJBXON-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.44, ALogP 3.13, HBA 6, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: CJNCFWYZCUQTRK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 514.03, ALogP 5.37, HBA 7, HBD 2, PSA 101.29, QED 0.24
Compound (SMILES): COc1cc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCCC4)cc3)c2cc1OC
InChIKey: GQKRYQCHDLPPRE-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 503.66, ALogP 7.13, HBA 6, HBD 0, PSA 40.16, QED 0.24
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2C)c1
InChIKey: QMYKSZMTKWYSSO-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 = 9319 nM (pChEMBL 5.03000020980835)
Descriptors: MW 295.39, ALogP 2.74, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): C=C1C(=O)OC2C1CCC(C)C1C=CC(=O)C12C
InChIKey: IFXGCKRDLITNAU-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91243 nM (pChEMBL 4.039999961853027)
Descriptors: MW 246.31, ALogP 2.28, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: JTCDSOKDGQLHNP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 404.65, ALogP 5.37, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCNC(=O)C1CC(=O)OC12CCCCC2
InChIKey: FLWJKXIIBXWDDI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 1.39, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1.Cl
InChIKey: KLHSTPSSLUHKGY-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 481.57, ALogP 3.47, HBA 6, HBD 2, PSA 99.18, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccco2)N2CCCCC2)cc1C
InChIKey: PWHNMFSJULETFA-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 433.57, ALogP 2.91, HBA 5, HBD 2, PSA 91.65, QED 0.63
Compound (SMILES): Oc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: QGECDAQWBBZAAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccc(C(F)(F)F)cc1)c1nnnn1C(C)(C)C
InChIKey: CDJFIQCEUPRUOM-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 Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 417.48, ALogP 5.06, HBA 5, HBD 0, PSA 46.84, QED 0.56
Compound (SMILES): CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1
InChIKey: KABZBMFTNGUWND-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 436.56, ALogP 3.91, HBA 7, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey: KHTNQYZKWWXHER-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 311.29, ALogP 3.42, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccco1
InChIKey: BSMNRFIKTFNOQQ-NKYFOAMLSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 362.39, ALogP 3.52, HBA 4, HBD 2, PSA 84.48, QED 0.5
Compound (SMILES): CCNCCNc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIKey: KQAHJUHCWBSUBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.69, ALogP 2.27, HBA 4, HBD 2, PSA 67.2, QED 0.46
Compound (SMILES): C=CCN1C[C@@H](C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-QNWUEUMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 10.74 nM (pChEMBL 7.96999979019165)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OVTPBRPWIMOARI-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 382.47, ALogP 0.4, HBA 7, HBD 1, PSA 74.88, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCCC1
InChIKey: ADEVCVFREQYPCA-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 353.38, ALogP 3.01, HBA 4, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1
InChIKey: PIEVXGBKRDLFCD-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 = 5334 nM (pChEMBL 5.269999980926514)
Descriptors: MW 496.64, ALogP 1.85, HBA 7, HBD 2, PSA 129.88, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: KWYQMLSZLIUTER-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 = 9327 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.57, ALogP 2.84, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)CC1
InChIKey: DVGYAVXOIWCLNK-GQCTYLIASA-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  49680 nM (pChEMBL 4.303999900817871)
Descriptors: MW 377.39, ALogP 1.37, HBA 7, HBD 1, PSA 102.37, QED 0.59
Compound (SMILES): O=Nc1c2cc3ccccc3[nH]c-2c2ccccc12
InChIKey: MYFYYHNHXXQATJ-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 246.27, ALogP 4.82, HBA 2, HBD 1, PSA 45.22, QED 0.48
Compound (SMILES): COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1
InChIKey: SNBGSXSYSDPFBZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 12677 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(N)=O)CO1
InChIKey: GJWWTIRKSZPFBT-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.45, ALogP 0.93, HBA 6, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): CC1CC(C)C(=O)C(C(CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1
InChIKey: BCMABKOQTPATAU-UHFFFAOYSA-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 = 27144 nM (pChEMBL 4.570000171661377)
Descriptors: MW 427.5, ALogP 2.87, HBA 6, HBD 1, PSA 106.61, QED 0.31
Compound (SMILES): COC1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2
InChIKey: YQVKSZNVVCIETH-GPFSGNDHSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 621.13, ALogP 4.02, HBA 9, HBD 3, PSA 147.16, QED 0.34
Compound (SMILES): Fc1ccc(CNC(=S)c2ccc(Br)cc2)cc1C(F)(F)F
InChIKey: DAZMUGLKYBGQTI-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 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 392.22, ALogP 5.07, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QUWNRNGWDDNUFU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 267.63, ALogP 1.62, HBA 5, HBD 2, PSA 113.81, QED 0.65
Compound (SMILES): N#CC(OC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: QQXSHVPSBDZQCC-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7445 nM (pChEMBL 5.130000114440918)
Descriptors: MW 282.25, ALogP 3.02, HBA 5, HBD 0, PSA 93.23, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)OC)cc1
InChIKey: LPOXFSIBYHDDFB-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.77, ALogP 3.94, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 3888 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): [NH-]S(=O)(=O)c1ccccc1.[Na+]
InChIKey: PTMQOXHDUDYMHB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)c3ccccn3)cc2c1
InChIKey: YIMSVZILVFFYPG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.45, ALogP 4.49, HBA 4, HBD 1, PSA 66.32, QED 0.55
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4719 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)nc2O)c(O)n1
InChIKey: LXDSQMKSZOETSR-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  32860 nM (pChEMBL 4.482999801635742)
Descriptors: MW 462.55, ALogP 3.5, HBA 11, HBD 4, PSA 141.71, QED 0.3
Compound (SMILES): COC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: IVNBHPWWBYWGQT-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  92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 334.37, ALogP 1.28, HBA 6, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: LYMYEUQJYJGHSC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.78, ALogP 2.63, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccc(F)cc1
InChIKey: RWISOXWWSQAUBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 377.42, ALogP 3.75, HBA 6, HBD 2, PSA 71.31, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC1C[N+](C)(C)CCOP(C)(=O)O1.[Br-]
InChIKey: JMQIBMOTGMRNKZ-UHFFFAOYSA-M
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 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.6, ALogP 6.78, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): Cc1cccc(CNc2[nH]cnc3nncc2-3)c1
InChIKey: UTHHQUPEUGZVEP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.28, ALogP 2.23, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COC(=O)c1ncccc1OCCOc1ccc(Cl)cc1Cl
InChIKey: MJDGXZXASPCMIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.18, ALogP 3.63, HBA 5, HBD 0, PSA 57.65, QED 0.59
Compound (SMILES): COc1cccc(C=Nc2cc(C(C)C)c(O)cc2C)c1O
InChIKey: SLSSRAYWFSHHDU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.37, ALogP 4.29, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12
InChIKey: QHBULSMFFXTEHH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: MZPVRLPDXHITSV-KAMYIIQDSA-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 284.84, ALogP 4.39, HBA 4, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): CSCCC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIKey: OGSQBVJBQYJQFE-QZTJIDSGSA-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  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 381.52, ALogP 1.66, HBA 5, HBD 1, PSA 47.02, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1CCN=C1SCc1cccnc1
InChIKey: JYMATWCRVOKRPL-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 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 285.39, ALogP 1.34, HBA 5, HBD 0, PSA 62.63, QED 0.84
Compound (SMILES): COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(C(N)=O)cc3)c2c1
InChIKey: WRWTVLSIWQGLOC-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 = 11543 nM (pChEMBL 4.940000057220459)
Descriptors: MW 437.54, ALogP 4.75, HBA 5, HBD 1, PSA 86.46, QED 0.49
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[C@H](CO)Cc1ccccc1
InChIKey: NVFBPXDALITKAR-GXFPKFJOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 667.82, ALogP 6, HBA 5, HBD 4, PSA 120.52, QED 0.07
Compound (SMILES): ON=C(CCc1ccccc1)c1ccccc1
InChIKey: OSKBGHUKNHYYMH-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 dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67478 nM (pChEMBL 4.171000003814697)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC3CCCC3)c2c1
InChIKey: PRHIXZWYPCRLGJ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 4.05, HBA 5, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccc2ccccc2c1
InChIKey: MDPWTGXJJRZBGA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.79, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCc1ccccc1NC(=O)C(C#N)Cc1cccnc1
InChIKey: YICFJGNYIQOYJB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 2.96, HBA 3, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): Cc1cccc(CN2CCCCC2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: WVRPQVKOKVUQDN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.53, ALogP 3.61, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): Fc1ccc2cc(-c3ccccc3)ncc2c1
InChIKey: ZYAXWDOJTGEZFO-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 223.25, ALogP 4.04, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: MZPRCHLFLQKHED-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 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.5, ALogP 4.45, HBA 6, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: SJEYSFABYSGQBG-UHFFFAOYSA-M
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  17707 nM (pChEMBL 4.751999855041504)
Descriptors: MW 544.7, ALogP 4.1, HBA 6, HBD 1, PSA 117.82, QED 0.37
Compound (SMILES): CCC(C)[C@H]1CN=C(N)N1CCc1cccc2ccccc12
InChIKey: MDPOGOQDVGOVFA-XPKAQORNSA-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 295.43, ALogP 3.43, HBA 3, HBD 1, PSA 41.62, QED 0.92
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)CC(C)C)nn3CC(C)C
InChIKey: GWBHDJPGXRBLQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 32746 nM (pChEMBL 4.489999771118164)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: SXDSMOZYVWEPLS-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  2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 367.38, ALogP 3.77, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)Nc2nc[nH]n2)cc1OC
InChIKey: HJFGSCOTHWAZPN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 262.27, ALogP 1, HBA 5, HBD 2, PSA 89.13, QED 0.84
Compound (SMILES): COc1ccccc1N=C1SC(C(=O)Nc2ccccc2)CC(=O)N1C
InChIKey: DIOVFQDACQWMEM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.45, ALogP 3.29, HBA 5, HBD 1, PSA 71, QED 0.9
Compound (SMILES): Cc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
InChIKey: KGWNDNYWWSDMQJ-FOWTUZBSSA-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 > 54748 nM (pChEMBL 4.26200008392334)
Descriptors: MW 298.37, ALogP 3.25, HBA 4, HBD 1, PSA 69.96, QED 0.88
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: HTMRXYAUTQYKLC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  14630 nM (pChEMBL 4.835000038146973)
Descriptors: MW 450.42, ALogP 4.42, HBA 4, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): NC(=O)CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: IOACSOCWUVSQEC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 1.36, HBA 3, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BUOJCGYGZKEHTC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 444.53, ALogP 6.25, HBA 2, HBD 1, PSA 53.17, QED 0.24
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HRLWGJCFIVNEJR-IMCUCBJTSA-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  8540 nM (pChEMBL 5.068999767303467)
Descriptors: MW 754.88, ALogP 6.02, HBA 7, HBD 4, PSA 150.06, QED 0.1
Compound (SMILES): Cc1ccc(C2(SCC(N)C(=O)O)c3ccccc3-c3ccccc32)cc1
InChIKey: YWCIZQDYPYCAPN-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  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 375.49, ALogP 4.41, HBA 3, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)CCc2ccccc2)n1
InChIKey: HOSRULXZOGIGJT-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 337.38, ALogP 2.14, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1
InChIKey: CVUGWAHLVBSVRT-LVZFUZTISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.53, ALogP 3.65, HBA 8, HBD 2, PSA 117.08, QED 0.47
Compound (SMILES): CC(=O)OC1C2CCC1C([N+]1(C)CCCCC1)CC2.[I-]
InChIKey: ICZDQTZIVWSBQZ-UHFFFAOYSA-M
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 = 4513 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.4, ALogP 2.74, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): Cc1c(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cnn1C
InChIKey: VRGUPTPSKZYNPY-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 378.48, ALogP 2.76, HBA 6, HBD 1, PSA 67.98, QED 0.74
Compound (SMILES): CCN(CC)CCCNc1[nH]c2ccccc2c2nc3ccc(OC)cc3c1-2.Cl
InChIKey: PECPEZMGNAAPGL-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 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 376.5, ALogP 4.97, HBA 4, HBD 2, PSA 53.18, QED 0.43
Compound (SMILES): CC(O)CN(CC(C)O)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: MTICILMIBQZPDG-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5091 nM (pChEMBL 5.289999961853027)
Descriptors: MW 342.4, ALogP 2.73, HBA 5, HBD 2, PSA 86.84, QED 0.53
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(Cl)c(C(F)(F)F)c3)nnc2-c2ccccn2)cc1
InChIKey: AKWJMLYGDXJHFK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 490.94, ALogP 6.36, HBA 6, HBD 0, PSA 52.83, QED 0.28