lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): c1ccc(Cn2nnc3ccccc32)cc1
InChIKey: OQVSPZZIBWDHOF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 72510 nM (pChEMBL 4.139999866485596)
Descriptors: MW 209.25, ALogP 2.48, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccn1
InChIKey: GJBWPMBFDLDCDX-LDADJPATSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.45, ALogP 3.26, HBA 6, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C(Br)=C/c2ccccc2)[nH]n1
InChIKey: CAKDRPOEJDZTHD-BXOFLPTQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.28, ALogP 3.54, HBA 6, HBD 2, PSA 71.75, QED 0.53
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(Br)cs3)sc2c1
InChIKey: YACOSRXCKSEATK-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 395.35, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1C=Cc2ccccc2C1
InChIKey: OXRGOVBVXVPZHD-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  860 nM (pChEMBL 6.065999984741211)
Descriptors: MW 416.53, ALogP 2.97, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C1CCc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: WFPVLPZCQQVWFS-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  990 nM (pChEMBL 6.004000186920166)
Descriptors: MW 432.57, ALogP 2.34, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: NBYCYLBFMZPBGH-VJUOEERUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.42, ALogP 3.63, HBA 5, HBD 0, PSA 76.15, QED 0.57
Compound (SMILES): O=C(C[n+]1cccc(Br)c1)c1cccs1.[Br-]
InChIKey: LIUUKEVAZNNCDS-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13196.55 nM (pChEMBL 4.880000114440918)
Descriptors: MW 283.17, ALogP 2.68, HBA 2, HBD 0, PSA 20.95, QED 0.63
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRKKRNOTQRZHFX-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  31700 nM (pChEMBL 4.499000072479248)
Descriptors: MW 241.34, ALogP 2.3, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1
InChIKey: KMUVIXVGVWDDPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 296.39, ALogP 1.29, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(C)CC(C(=O)NCc1ccccn1)N1C(=O)c2ccccc2C1=O
InChIKey: KJLGDAOABODLMT-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 351.41, ALogP 2.41, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): Cc1n[nH]c(N)c1-c1ccc(Cl)cc1
InChIKey: PIYGPVNFVWLQAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 207.66, ALogP 2.62, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): COc1cc(NCCCCC(C)N)c2nccc(C)c2c1.O=P(O)(O)O
InChIKey: RSXFNBYEJRRGCQ-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 287.41, ALogP 3.48, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: MSSVPLXKRPFKDV-HNNXBMFYSA-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  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 435.5, ALogP 3.41, HBA 4, HBD 3, PSA 85.92, QED 0.45
Compound (SMILES): CSc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FXXRWRXJHMOCBU-DHZHZOJOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.38, ALogP 4.33, HBA 5, HBD 1, PSA 59.15, QED 0.73
Compound (SMILES): CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
InChIKey: ZINJLDJMHCUBIP-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.41, ALogP 0.61, HBA 10, HBD 3, PSA 161.5, QED 0.55
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: JMQPETNVGJOPFX-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 361.4, ALogP 2.36, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: FIGHTWPGZRUIQE-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCn1ccc2ccccc21
InChIKey: VZMRTQBOIMDMBS-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 345.4, ALogP 3.43, HBA 3, HBD 2, PSA 66.89, QED 0.43
Compound (SMILES): CC1(C)C(=Cc2ccccc2)C(=O)c2ccccc21
InChIKey: KGQHTMOZOPSKTH-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 248.32, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VZBNEMUDYUJRTO-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 638.75, ALogP 7.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): CCCCNC(=O)CCc1nc2cccnc2n1Cc1ccccc1
InChIKey: BGELRWNDCNKDAV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase substrate by horseradish peroxidase/choline oxidase-coupled assay
Measurement: IC50 = 8811 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.44, ALogP 3.33, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2cccc(C)n2)cc1
InChIKey: FIXNNCVFYCKPKS-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 > 67504 nM (pChEMBL 4.171000003814697)
Descriptors: MW 315.4, ALogP 2.59, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OC(=O)c1ccc(C)cc1
InChIKey: LUSCZOLRGIESOU-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 444.48, ALogP 5.62, HBA 6, HBD 0, PSA 74.97, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)cc1C
InChIKey: JWZDOZZNWUXRKL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 444.56, ALogP 1.64, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: FJDFGXLEVJBWLE-SDNWHVSQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 335.41, ALogP 4.46, HBA 5, HBD 1, PSA 62.39, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)c2cc3ncc(Br)cn3n2)sc2c1CCCC2
InChIKey: OUTAMSNSBVCHJR-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 402.28, ALogP 3.56, HBA 6, HBD 1, PSA 83.08, QED 0.71
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: YSKGUEJFZJXOGS-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 = 39450 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.44, ALogP 1.83, HBA 8, HBD 2, PSA 114.62, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIKey: QTMKEKBZMJXBKB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.53, ALogP 5.02, HBA 2, HBD 1, PSA 39.34, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5ccccc5Oc5ccccc5)cn34)c2)CC1
InChIKey: CBNJKNSIHIKOSE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  12679 nM (pChEMBL 4.896999835968018)
Descriptors: MW 489.58, ALogP 5.24, HBA 6, HBD 0, PSA 62.97, QED 0.34
Compound (SMILES): COc1cc(C=NNC(=O)c2ccccc2-n2cccc2)ccc1O
InChIKey: GJNCNWHEIDOXRQ-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  32710 nM (pChEMBL 4.485000133514404)
Descriptors: MW 335.36, ALogP 2.96, HBA 5, HBD 2, PSA 75.85, QED 0.56
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
InChIKey: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 335.32, ALogP 3.34, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)NC2CCSc3ccccc32)c(OC)c1
InChIKey: OXNOZGJNGITDQD-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 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 343.45, ALogP 3.6, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O
InChIKey: UXGNARZDONUMMK-LRMQDCNJSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang II from AT1 receptor in rat SMC membranes incubated for 60 mins by gamma counting method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1052.2
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1
InChIKey: CRXZHIVYFWAKAR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17200 nM (pChEMBL 4.763999938964844)
Descriptors: MW 338.34, ALogP 3.87, HBA 6, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.2, ALogP 1.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1cc2c3c([nH]c2cc1F)C(=O)NCC3
InChIKey: XXHZZFPPMBYCIH-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 234.23, ALogP 1.6, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COc1ccc2oc3cc(NCCN(C)C)ccc3c(=O)c2c1
InChIKey: XPEPALZZESYTMY-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 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 312.37, ALogP 2.93, HBA 5, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n3cnnc23)CC(C)CC4)cc1
InChIKey: NLDHPWWBNREELN-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  23057 nM (pChEMBL 4.63700008392334)
Descriptors: MW 366.45, ALogP 3.23, HBA 7, HBD 0, PSA 61.42, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1Cl
InChIKey: MCYNNXDINLXYPC-VAWYXSNFSA-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 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZKBUJUWRZKOFNL-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  1640 nM (pChEMBL 5.784999847412109)
Descriptors: MW 402.5, ALogP 1.58, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): N#Cc1ccc2c(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)nn2c1
InChIKey: CCPYQRYMNOYXGL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 46061.5 nM (pChEMBL 4.340000152587891)
Descriptors: MW 370.39, ALogP 4.04, HBA 6, HBD 1, PSA 78.9, QED 0.59
Compound (SMILES): Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: JQSJAVBMIMDUFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): O=C1C(=O)N(c2ccccc2)C(c2ccccc2)C1c1ccccc1
InChIKey: CIAOQAUAMGXMOH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 9989 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 4.13, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): C/C=C1\NC(=O)[C@H](CC(N)=O)N(C)C(=O)C([C@@H](C)O)NC(=O)C(CCCc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)NC(=O)/C(=C\C)NC(=O)[C@H](O)[C@@H](C[C@@H](O)CCCCCCC)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YRCPTMBCIKDNMH-YJETUPBXSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 1199.41
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: UDLIDGRREQSGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 319.38, ALogP 2.02, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1F)C1CCCC1
InChIKey: BILOBPFKHTWHOV-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 207.25, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N
InChIKey: HVUYNDDPSUNKLB-UFFVCSGVSA-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 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 390.41, ALogP 2.27, HBA 9, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HQAPWAGCLOKTMM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.77, ALogP 4.74, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1cc2nc3n(c2cc1C)CC1CC(C(=O)NCCc2cccs2)N(C)C31
InChIKey: GZZDLQKHHGJFCA-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 = 8499 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.54, ALogP 3.45, HBA 5, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCc1nn(CCCC(=O)N(C)Cc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: HXTPNXWRQGDAMN-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 392.46, ALogP 3.24, HBA 6, HBD 0, PSA 72.75, QED 0.48
Compound (SMILES): c1ccc2c3n(nc2c1)CCCO3
InChIKey: VDSSYOZEQFVSDT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 174.2, ALogP 1.82, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)NCc2ccc(Cl)cc2)c2occc12
InChIKey: AWWZIIRYLGXCIX-UHFFFAOYSA-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 380.83, ALogP 5.29, HBA 4, HBD 1, PSA 68.27, QED 0.52
Compound (SMILES): O=C(C=Cc1cccs1)c1ccc(Cl)s1
InChIKey: MGBNVHNNELLVTE-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 254.76, ALogP 4.36, HBA 3, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)O)c2)cc1
InChIKey: OUERTFNLTGQOAB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 336.43, ALogP 3.26, HBA 4, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCC2)o1
InChIKey: MCLCFVSHDREVFT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 368.46, ALogP 4.08, HBA 5, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): Nc1nc(O)cc(N=Nc2ccc(O)cc2)n1
InChIKey: REZVRJZHTFIXDK-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  26690 nM (pChEMBL 4.573999881744385)
Descriptors: MW 231.22, ALogP 1.89, HBA 7, HBD 3, PSA 116.98, QED 0.68
Compound (SMILES): CC(C)Cn1c(O)cc(=O)nc1SCC(=O)N1CCc2ccccc2C1
InChIKey: YAYRTBMVZUEDED-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 = 14607 nM (pChEMBL 4.829999923706055)
Descriptors: MW 373.48, ALogP 2.28, HBA 6, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1C
InChIKey: XBOYVLKVSRNCGE-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3130 nM (pChEMBL 5.504000186920166)
Descriptors: MW 471.6, ALogP 2.74, HBA 7, HBD 0, PSA 89.34, QED 0.42
Compound (SMILES): Cc1cccc(N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: XVOWEBAZMSTPSZ-WOJGMQOQSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): COc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: PRAFTWYPDIRGEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 502.57, ALogP 3.73, HBA 8, HBD 3, PSA 125.4, QED 0.35
Compound (SMILES): Cc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1
InChIKey: ULZANUCSKSYCQI-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 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): C(=N/Nc1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: LIFAGXWKNDHBKS-HZHRSRAPSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.42, ALogP 5.14, HBA 3, HBD 1, PSA 29.32, QED 0.4
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCCC2)cc1
InChIKey: NZHYPLCYDLPGEP-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 373.47, ALogP 3.91, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)cc(O)n2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: VRPIXENGKDELMC-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 451.57, ALogP 2.37, HBA 8, HBD 3, PSA 138.51, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PSRGZWGUUYGZHY-LMOVPXPDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  634 nM (pChEMBL 6.197999954223633)
Descriptors: MW 507.43, ALogP 4.7, HBA 4, HBD 2, PSA 70.13, QED 0.41
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: OLRIYZJCUJDMBJ-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  8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 475.36, ALogP 2.75, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: NECHMHIGZNEZLZ-FYZYNONXSA-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.53, ALogP 2.54, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1
InChIKey: JGMYSMNZEXCIFF-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 487.58, ALogP 3.75, HBA 7, HBD 2, PSA 122.3, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1ccc([N+](=O)[O-])s1
InChIKey: ALGPNPPAHVDLJF-SSZFMOIBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.42, ALogP 3.86, HBA 8, HBD 1, PSA 111.26, QED 0.35
Compound (SMILES): Cc1cccc(-c2noc(/C=C/c3ccccc3)n2)c1
InChIKey: ZVGGRVSYBVRJHV-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): C/N=C(\C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl
InChIKey: GCKUZCNSYSMKKZ-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 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 1.47, HBA 6, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12
InChIKey: PVPTVYCBQCQWGA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  359.19 nM (pChEMBL 6.445000171661377)
Descriptors: MW 301.34, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)N2CCOCC2)cc1
InChIKey: XMPPAXOHEQGMQN-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  10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.66, ALogP 3.29, HBA 6, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): CCOC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: NPPJLSILDPVHCM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.3, ALogP 3.46, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)c1
InChIKey: JXVQQJXIAAZNPX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: TBD: TBD
Measurement: IC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.27, ALogP -0.25, HBA 7, HBD 4, PSA 125.09, QED 0.44
Compound (SMILES): CN(CCc1ccccc1)c1cc2c(c3c1ccn3C)C1CCC2O1
InChIKey: JHDCXRRGFDEQSP-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 = 5224 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.45, ALogP 4.76, HBA 3, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): CC1(C(=O)Nc2cnc3ccccc3c2)CCN1C(=O)c1ccccc1CCc1ccccc1
InChIKey: OCMUMPVBISBMKS-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 449.55, ALogP 5.26, HBA 3, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc2c1OCO2
InChIKey: RMKZQZPSKYPCPO-CIAFOILYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 457.45, ALogP 1.23, HBA 12, HBD 1, PSA 136.71, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=CC=Cc2ccccc2)OC1=O
InChIKey: ABKIYVGPMWZYOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.26, ALogP 2.54, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(O)nc4ccccc43)CC2)c1OC
InChIKey: PJJHTURFSAPGHM-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 525.61, ALogP 4.22, HBA 10, HBD 1, PSA 103.35, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(O)[nH]nc2c1
InChIKey: BNLMXABHKLAIAG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FP-6300-based fluorescence spectrometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 179.14, ALogP 1.18, HBA 4, HBD 2, PSA 92.05, QED 0.51
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-]
InChIKey: ZLIHGZMWSRZWSI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3101 nM (pChEMBL 5.507999897003174)
Descriptors: MW 332.32, ALogP 1.82, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)sc2c(=O)n1C
InChIKey: WGJYBJWFOQSFKU-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  47680 nM (pChEMBL 4.322000026702881)
Descriptors: MW 468.63, ALogP 2.41, HBA 8, HBD 1, PSA 73.71, QED 0.54
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(-n4cnnn4)c3)sc2c1
InChIKey: SRPUYBSXJLLNNQ-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 336.38, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
InChIKey: FMHRBMKZKKUVOW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.78, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCCCCC=C1CCC(CN2CCCC2)C1=O.Cl
InChIKey: INFJGXMCBQDLQE-UHFFFAOYSA-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  1368 nM (pChEMBL 5.863999843597412)
Descriptors: MW 263.42, ALogP 3.96, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): COc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: IKWDMWZKQFMCAC-WOJGMQOQSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 265.32, ALogP 3.62, HBA 3, HBD 2, PSA 49.41, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2cccc(Cl)c2)cc1
InChIKey: OUKGTHRXBQTKMH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 591.16, ALogP 6.49, HBA 8, HBD 2, PSA 101.8, QED 0.2
Compound (SMILES): CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
InChIKey: IANUJLZYFUDJIH-UHFFFAOYSA-N
Target: 3-ketoacyl-CoA synthase 18 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38860
Assay: Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.34, ALogP 3.52, HBA 5, HBD 0, PSA 55.32, QED 0.76
Compound (SMILES): CC(C)CC(N)c1csc(Nc2ccc(C(F)(F)F)cn2)n1
InChIKey: GNTRUGPQWZSTCZ-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 > 89223 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.38, ALogP 4.35, HBA 5, HBD 2, PSA 63.83, QED 0.86
Compound (SMILES): O=C(COc1ccccc1F)N1c2ccccc2CCc2ccccc21
InChIKey: SOFYIQYTWBFHKI-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.39, ALogP 4.67, HBA 2, HBD 0, PSA 29.54, QED 0.69