lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ncc(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ZSRIJXMRULVJKK-UHFFFAOYSA-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  5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 415.44, ALogP 1.52, HBA 5, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): CC1NC(C)c2c(ccc3ccccc23)O1
InChIKey: GQXALQAJXQEPBC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 770.23 nM (pChEMBL 6.110000133514404)
Descriptors: MW 213.28, ALogP 3.23, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1cccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1
InChIKey: VSCVLJMXUFQLBZ-AWEZNQCLSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.36, ALogP 3.44, HBA 4, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: MIOBVVLQRDBLFM-UHFFFAOYSA-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  100 nM (pChEMBL 7)
Descriptors: MW 514.4, ALogP 3.23, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): Cc1ccc2nc3c(O)n(CC(=O)NCCc4ccc(Cl)cc4)ncc-3c2c1
InChIKey: KQOJJDSPBFWDEN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.86, ALogP 3.56, HBA 5, HBD 2, PSA 80.04, QED 0.54
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1Cc1ccccc1
InChIKey: IEVUBJXEGDLXJO-ACCUITESSA-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 382.42, ALogP 4.34, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): Clc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DUPGXDAWTFRZNM-VCHYOVAHSA-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 269.74, ALogP 4.27, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(F)cc3)n2)cc1
InChIKey: CLZJXVJSSQBWLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 381.44, ALogP 4.37, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CN2CCOCC2)C1=O
InChIKey: KEBHIQKJXPZASJ-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 323.78, ALogP 1.4, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1
InChIKey: HBFCXUKFPWQBNS-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C1C=C(c2cccc3c2sc2ccccc23)C[C@@H](c2ccc(Cl)cc2)C1
InChIKey: ICCDULDTISJHIN-MRXNPFEDSA-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 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 388.92, ALogP 7.24, HBA 2, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(N)c2N=O)c1
InChIKey: UAJFZJGJAIBJIJ-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 = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.26, ALogP 2.09, HBA 7, HBD 3, PSA 119.28, QED 0.71
Compound (SMILES): CCOCCCNC(=O)c1cc(-c2cccnc2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIKey: BFDJXTVYDHJOOQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  6090 nM (pChEMBL 5.215000152587891)
Descriptors: MW 496.63, ALogP 3.87, HBA 6, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1Br)-c1ccccc1C2
InChIKey: GWFNBKAAFJNZER-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 290.12, ALogP 3.93, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): CC1=NN(c2ccccc2C)C(=O)C1
InChIKey: GENSTRUCMIZOCD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.23, ALogP 2.11, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3s2)oc2ccccc12
InChIKey: HYJYGBQLUHTXCD-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 308.36, ALogP 4.6, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cn1c(=O)cnc2ccccc21
InChIKey: BLZXDXQACVXZFU-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  12332.05 nM (pChEMBL 4.908999919891357)
Descriptors: MW 432.4, ALogP 2.69, HBA 5, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c(C)c1
InChIKey: LJLXYBNCBJQZTN-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 49022 nM (pChEMBL 4.309999942779541)
Descriptors: MW 497.62, ALogP 3.94, HBA 6, HBD 0, PSA 92.95, QED 0.51
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: LFPSKKPZSSYCOR-FOCLMDBBSA-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 368.44, ALogP 4.62, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Cc1cc(N2CCN(c3ccncc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ACIKTXFATUSXCK-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 inhibitors of the transient receptor potential cation channel C4 (TRPC4): ACh assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 304.4, ALogP 3.26, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCOC(=O)c1oc2cc(O)cc(C)c2c1C
InChIKey: TYQJFBHDTWVFNZ-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  21020 nM (pChEMBL 4.677000045776367)
Descriptors: MW 234.25, ALogP 2.93, HBA 4, HBD 1, PSA 59.67, QED 0.81
Compound (SMILES): CC(=NNC(=S)N1CCCC1)c1ccccn1
InChIKey: KJWUMRFUJFIVGM-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 248.35, ALogP 1.78, HBA 3, HBD 1, PSA 40.52, QED 0.49
Compound (SMILES): Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO
InChIKey: JYFVXBCULVAJRA-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.68, ALogP 3.04, HBA 5, HBD 2, PSA 101.75, QED 0.31
Compound (SMILES): CC1(c2nnc(Cc3ccccc3)o2)CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: ZXXSKBPIVDIOFK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 388.25, ALogP 5.01, HBA 5, HBD 0, PSA 60.51, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1=Cc1ccccc1
InChIKey: ZWJMMDQHGRHUCZ-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  59430 nM (pChEMBL 4.22599983215332)
Descriptors: MW 262.31, ALogP 3.49, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): CSCCC(NC(=O)c1cccc(C)c1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIKey: BJEITZOGNLALLM-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 > 21528 nM (pChEMBL 4.666999816894531)
Descriptors: MW 426.49, ALogP 2.64, HBA 6, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: FHQXTKMMACPXRS-UHFFFAOYSA-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  290 nM (pChEMBL 6.538000106811523)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): C=C(C)Cn1c2ccc(NC(=O)NCCc3cccs3)cc2c(=O)n1C
InChIKey: PFGMQZUGBTZESD-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 > 7722 nM (pChEMBL 5.111999988555908)
Descriptors: MW 370.48, ALogP 3.34, HBA 5, HBD 2, PSA 68.06, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(C)=O)CC4)n3n2)cc1
InChIKey: APQIVKLWLHXSLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  1940 nM (pChEMBL 5.711999893188477)
Descriptors: MW 427.51, ALogP 3.74, HBA 6, HBD 0, PSA 62.97, QED 0.5
Compound (SMILES): CCCCCCNC(=O)O[C@H]1Cn2c(=O)n(CCCCCC)c(=O)n2[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O
InChIKey: IRLGTVAJOSFOAX-FMGHJNRGSA-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 > 69508 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 593.75, ALogP 2.37, HBA 10, HBD 2, PSA 144.87, QED 0.34
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCC(C)CC3)cc2CC1C
InChIKey: WPKPZHVWRNDHBR-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 421.56, ALogP 2.35, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): NC(Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)Nc2ccccc2Cl)n1
InChIKey: QNNNUFTUJNEHBA-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 > 89206 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.88, ALogP 5.7, HBA 4, HBD 3, PSA 80.04, QED 0.48
Compound (SMILES): c1ccc(Cc2c(-c3ccco3)nc3c4ccccc4ccn23)cc1
InChIKey: XEXUOTIREUSVKK-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 > 67483 nM (pChEMBL 4.171000003814697)
Descriptors: MW 324.38, ALogP 5.34, HBA 3, HBD 0, PSA 30.44, QED 0.45
Compound (SMILES): O=C1NC(=O)C(=CNC2CCCCC2)C(=O)N1
InChIKey: GFPIQZBNRHCDPV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of H1 receptor in Cavia porcellus Hartley (guinea pig) ileum assessed as inhibition of histamine-induced spasms incubated 2 min prior histamine-challenge
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.26, ALogP 0.16, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: BDHSTNWDSOIJGT-SAPNQHFASA-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 381.48, ALogP 4.68, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(N)c(Br)c1=O
InChIKey: MCWBXSSDBPTWRX-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  84260 nM (pChEMBL 4.073999881744385)
Descriptors: MW 220.03, ALogP -0.58, HBA 4, HBD 2, PSA 80.88, QED 0.61
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIKey: LDJDUPYUAUBCRL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29896 nM (pChEMBL 4.52400016784668)
Descriptors: MW 403.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: HIHRDBPZNHRLGO-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 = 10437 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.88, ALogP 3.59, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): COc1cc2c(cc1N)-c1ccc(N)cc1C2=O
InChIKey: IEYJFIHWEDFQII-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  12250 nM (pChEMBL 4.9120001792907715)
Descriptors: MW 240.26, ALogP 2.07, HBA 4, HBD 2, PSA 78.34, QED 0.64
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in the presence of 100uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIKey: GEUQUSZFVWZXJI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  7630 nM (pChEMBL 5.117000102996826)
Descriptors: MW 365.39, ALogP 3.04, HBA 7, HBD 1, PSA 94.31, QED 0.62
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O
InChIKey: HUXRHDPNLCAMHC-QRIZJJBVSA-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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  37500 nM (pChEMBL 4.426000118255615)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.2
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIKey: CZZAPCPWFCGOCC-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.31, ALogP 2.78, HBA 6, HBD 1, PSA 111.73, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O
InChIKey: UWBJSYBTBGIOSP-YDMXWWMVSA-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  4150 nM (pChEMBL 5.381999969482422)
Descriptors: MW 562.76, ALogP 4.52, HBA 4, HBD 2, PSA 94.74, QED 0.54
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc2ncccc2c1
InChIKey: ZDQMTZFJSVMQKK-KRWDZBQOSA-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  17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.52, ALogP 3.33, HBA 5, HBD 2, PSA 83.02, QED 0.51
Compound (SMILES): OC(c1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(F)c2)c[nH]1
InChIKey: HPMPJYJYZOKKOJ-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  7935 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.18, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): N#CC1c2ccccc2-n2nncc2CN1Cc1cc(Cl)cc(Cl)c1
InChIKey: ZZBKABWEWZZHKK-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 = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 370.24, ALogP 4.15, HBA 5, HBD 0, PSA 57.74, QED 0.68
Compound (SMILES): CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: NKQCPSVTSXJNLY-KIBLKLHPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.27, ALogP 4.63, HBA 5, HBD 1, PSA 66.28, QED 0.38
Compound (SMILES): C#Cc1cccc(Nc2nc(NCc3ccccc3)nc3ccsc23)c1
InChIKey: OWDGGYRIKZVIOU-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  7025 nM (pChEMBL 5.1529998779296875)
Descriptors: MW 356.45, ALogP 5.03, HBA 5, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): NC(Cc1ccc(F)cc1)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ZCRSHAHUGRQYJU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5178 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.48, ALogP 2.92, HBA 6, HBD 3, PSA 111.1, QED 0.6
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIKey: HODOTLLHIOAMTF-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 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 593.57, ALogP 4.81, HBA 11, HBD 1, PSA 112.58, QED 0.3
Compound (SMILES): CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: ZKWQQXZUCOBISE-PGUPVMQBSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 914.14, ALogP 5.52, HBA 14, HBD 3, PSA 178.93, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: VTCOZMVBTZEIOL-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 314.77, ALogP 4.89, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: YHSOQXNVTFGYLD-UHFFFAOYSA-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  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 434.57, ALogP 3.06, HBA 5, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NC2CCCC2)[C@@H](OC(=O)NC2CCCC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: NOSOBIZNEAAQRN-UWPQIUOOSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4754 nM (pChEMBL 5.322999954223633)
Descriptors: MW 641.75, ALogP 2.27, HBA 10, HBD 2, PSA 158.04, QED 0.4
Compound (SMILES): C=CCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21
InChIKey: AXFOJWBKABUPDM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67037 nM (pChEMBL 4.173999786376953)
Descriptors: MW 309.37, ALogP 4.17, HBA 4, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3sccc3C)sc2c1
InChIKey: RTNBVCDVVVYNGZ-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 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1cccc(N2CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: SXYVVPDNNWVXGW-UHFFFAOYSA-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  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: HJAQYOBTYLQGMM-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3355.21 nM (pChEMBL 5.473999977111816)
Descriptors: MW 532.46, ALogP 4.8, HBA 5, HBD 2, PSA 91.65, QED 0.44
Compound (SMILES): O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)Nc1ccccc1Cl
InChIKey: XPUCHERNEUEEQV-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.82, ALogP 4.53, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.55, ALogP 5.89, HBA 6, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): O=C(CCN1CCC2CCC(C2)C1)c1ccccc1
InChIKey: WDJIDNFTQWOXFS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 257.38, ALogP 3.38, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1
InChIKey: DLCXJOWLZSAYFQ-JXMROGBWSA-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 280.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1
InChIKey: WADLBJWPTSIMDA-BUHFOSPRSA-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 339.4, ALogP 4.01, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): O=C(NC1C(=O)N(CCN2CCOCC2)c2ccccc21)c1ccccc1
InChIKey: SGDNQTVIZRZXDB-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 365.43, ALogP 1.84, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCCCCC1
InChIKey: OEPGAQXLFLJTLD-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.36, ALogP 3.06, HBA 2, HBD 1, PSA 53.17, QED 0.68
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1
InChIKey: GSWSOJBJDCPSEK-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 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1ccc(CNc2nn3c(-c4cccc(C(=O)N(C)C)c4)cnc3s2)cc1
InChIKey: FIGJTSCPHKMRRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.5, ALogP 3.78, HBA 7, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): CN1CCN(c2ccccc2N)CC1
InChIKey: INWHDRNGZMHXEZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: DBGASUUXPSWKQI-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 385.35, ALogP 4.61, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: MZMFQCNRNWUTKC-ZOWNYOTGSA-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  5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 432.45, ALogP 3.2, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3ccc4c(ccn4C)c3)sc2c(=O)n1C
InChIKey: LTXPNFMBFZSCIO-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  28690 nM (pChEMBL 4.541999816894531)
Descriptors: MW 395.53, ALogP 3.52, HBA 7, HBD 1, PSA 55.09, QED 0.51
Compound (SMILES): C[C@@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1
InChIKey: NHLIFEZGQBLULO-FVQSFXFKSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 639.75, ALogP 4.02, HBA 7, HBD 4, PSA 143.06, QED 0.2
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: CISQKQQYHKCOET-NTISSMGPSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2150 nM (pChEMBL 5.668000221252441)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1C
InChIKey: LRCRGOZJKFSQBI-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  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 440.37, ALogP 2.45, HBA 7, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ncc(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ZSRIJXMRULVJKK-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.44, ALogP 1.52, HBA 5, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): CC1NC(C)c2c(ccc3ccccc23)O1
InChIKey: GQXALQAJXQEPBC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 273.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 213.28, ALogP 3.23, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1cccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)c1
InChIKey: VSCVLJMXUFQLBZ-AWEZNQCLSA-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  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 401.36, ALogP 3.44, HBA 4, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: MIOBVVLQRDBLFM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.4, ALogP 3.23, HBA 4, HBD 3, PSA 80.47, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1Cc1ccccc1
InChIKey: IEVUBJXEGDLXJO-ACCUITESSA-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 382.42, ALogP 4.34, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): Clc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DUPGXDAWTFRZNM-VCHYOVAHSA-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 269.74, ALogP 4.27, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: NZAFVHVKGSZJDY-LHHJGKSTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.04, ALogP 3.01, HBA 5, HBD 1, PSA 63.3, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccccc3)oc2c1
InChIKey: HBFCXUKFPWQBNS-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 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C1C=C(c2cccc3c2sc2ccccc23)C[C@@H](c2ccc(Cl)cc2)C1
InChIKey: ICCDULDTISJHIN-MRXNPFEDSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 388.92, ALogP 7.24, HBA 2, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3s2)oc2ccccc12
InChIKey: HYJYGBQLUHTXCD-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 308.36, ALogP 4.6, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)c(C)c1
InChIKey: LJLXYBNCBJQZTN-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 91550 nM (pChEMBL 4.039999961853027)
Descriptors: MW 497.62, ALogP 3.94, HBA 6, HBD 0, PSA 92.95, QED 0.51
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: LFPSKKPZSSYCOR-FOCLMDBBSA-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 368.44, ALogP 4.62, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Cc1cc(N2CCN(c3ccncc3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ACIKTXFATUSXCK-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 inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 304.4, ALogP 3.26, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CC(=NNC(=S)N1CCCC1)c1ccccn1
InChIKey: KJWUMRFUJFIVGM-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4558 nM (pChEMBL 5.340000152587891)
Descriptors: MW 248.35, ALogP 1.78, HBA 3, HBD 1, PSA 40.52, QED 0.49