lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: ATUVMDJXURYCAD-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 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 495.59, ALogP 4.21, HBA 9, HBD 1, PSA 94.12, QED 0.36
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
InChIKey: MGNFYQILYYYUBS-UHFFFAOYSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.46, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCc1nc2sc(C#N)c(N)c2c2c1CCCC2
InChIKey: OOAFJNWLNXSWAY-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 3322 nM (pChEMBL 5.479000091552734)
Descriptors: MW 257.36, ALogP 3.19, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)[C@@H](O)[C@H]1O
InChIKey: NIPGWRAWJUJHNE-QTQZEZTPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using nucleosome as substrate incubated for 1 hr in presence of [3H]-SAM by liquid scintillation counting method
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 524.89, ALogP 2.75, HBA 10, HBD 4, PSA 144.48, QED 0.3
Compound (SMILES): COc1cccc(-c2cc3nc(NCCCN(C)C)n(C)c(=O)c3s2)c1
InChIKey: SQARIDQFSOMGRJ-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 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.49, ALogP 3.03, HBA 7, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: CIDYAHGWOOWUMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 464.57, ALogP 0.89, HBA 6, HBD 2, PSA 101.64, QED 0.63
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COc1cccc(-c2nc3n(n2)CCc2ccccc2-3)c1
InChIKey: OITUZFHSDXLWBR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 277.33, ALogP 3.18, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1Cc1ccccc1
InChIKey: DQZRVUIYEHKYDN-CCEZHUSRSA-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 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIKey: SQYYXVIQNDWNPU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX using FS-3 as substrate incubated in dark for 45 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H](CO)O2)CC1
InChIKey: UKHSPGPOJQMKSX-LOSJGSFVSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  16050 nM (pChEMBL 4.795000076293945)
Descriptors: MW 499.62, ALogP 2.64, HBA 9, HBD 1, PSA 82.78, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC(C)c3ccccc3)nc(=O)n1CC2
InChIKey: HQEBDFUASOJPSD-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.44, ALogP 3.66, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): O=C1C(=Cc2ccccn2)CCc2ccccc21
InChIKey: ZXFHIHFMBOWHPB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 78530 nM (pChEMBL 4.110000133514404)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(Cl)cc12.Cl
InChIKey: ZPKPOALZYQCCES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  1641 nM (pChEMBL 5.784999847412109)
Descriptors: MW 208.69, ALogP 2.71, HBA 1, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccncc2)n1Cc1ccccc1
InChIKey: BSENHPAZUACFFO-ZHACJKMWSA-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): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccncc1
InChIKey: VATYYHKVOCLGDL-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  19957 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.23, ALogP 3.89, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): C[C@@H](CN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: OUFKXYWFPYQRBD-WMQCIHAUSA-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  480 nM (pChEMBL 6.318999767303467)
Descriptors: MW 416.53, ALogP 3.18, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PERIFELSVVKGQV-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  3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): CC(=NCCc1ccc(O)cc1)C1=C(O)OCC1
InChIKey: ZAZPETOGWWLXNM-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 = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 247.29, ALogP 2.59, HBA 4, HBD 2, PSA 62.05, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1
InChIKey: IXLCMSCBIOQSCI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  8321 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.23, ALogP 2.91, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: AIMFIZLKIVRHMM-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  7030 nM (pChEMBL 5.1529998779296875)
Descriptors: MW 347.28, ALogP 1.94, HBA 7, HBD 2, PSA 140.78, QED 0.46
Compound (SMILES): Nc1ccc2c(Cl)cc(Cl)cc2c1
InChIKey: DSLZCMZADMRBGM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 212.08, ALogP 3.73, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1
InChIKey: RIXHLKADIMJEOT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory) 
Measurement: IC50  302.59 nM (pChEMBL 6.519000053405762)
Descriptors: MW 417.58, ALogP 3.95, HBA 6, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): N=C(N)Nc1ccc(/C=C2\C=Cc3ccccc32)cc1
InChIKey: BOGIJBDMOQJRFY-SDNWHVSQSA-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 261.33, ALogP 3.56, HBA 1, HBD 3, PSA 61.9, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3cccc(C(C)=O)c3)n2c1
InChIKey: SKYHSPRIVHNWQR-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 > 89177 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.45, ALogP 4.84, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(=O)c2ccccc2)cc1OC
InChIKey: YETBRSURMWWBQE-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 443.5, ALogP 5.09, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N1
InChIKey: QDAXQIQSXPIHRT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) at 30 uM using xanthine as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by spectrophotometric method relative to control
Measurement: IC50 = 31540 nM (pChEMBL 4.5)
Descriptors: MW 261.19, ALogP 0.34, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(Cl)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: UEDYARZSKPQSQV-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  26759 nM (pChEMBL 4.572999954223633)
Descriptors: MW 545.45, ALogP 4.52, HBA 6, HBD 2, PSA 102.2, QED 0.36
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: AWPLDXNHRNFCQY-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  67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 335.38, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3ccccc3c(=O)c12
InChIKey: FKEBOYZZRAPIFN-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  22300 nM (pChEMBL 4.6519999504089355)
Descriptors: MW 340.42, ALogP 3.19, HBA 5, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OBGYNJXQARHTDL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  9628 nM (pChEMBL 5.015999794006348)
Descriptors: MW 397.45, ALogP 3.32, HBA 6, HBD 1, PSA 67.07, QED 0.84
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCc1cccc(Cl)c1
InChIKey: LBSALAHKZWDRNS-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 = 2583 nM (pChEMBL 5.590000152587891)
Descriptors: MW 321.8, ALogP 2.75, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: RPDIYSXOJBUWLP-UQKRIMTDSA-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  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 475.36, ALogP 3.69, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccc(Cl)cc1
InChIKey: AQNDWTVLZSMOQU-FMIVXFBMSA-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 373.84, ALogP 4.66, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: YJTKXLMLUKQDDU-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  3590 nM (pChEMBL 5.445000171661377)
Descriptors: MW 447.37, ALogP 3.15, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): COc1cc(O)c(C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: SHRJVGQBKGCULK-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 426.49, ALogP 4.27, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): COc1ccccc1C(CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1
InChIKey: PTJSEMIHKXDNKD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.65, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: ACRNGTCLRKCQHA-UQKRIMTDSA-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 491.82, ALogP 4.2, HBA 4, HBD 2, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1
InChIKey: SDGOPSQAYWFNJR-DHRITJCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 2.2, HBA 7, HBD 2, PSA 104.71, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc(C(C)N)cs2)n1
InChIKey: AQEBSIWCIHIOKX-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 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 250.33, ALogP 2.31, HBA 6, HBD 2, PSA 73.06, QED 0.87
Compound (SMILES): CC(=NNC(=S)N1CCCCC1)c1ccccn1
InChIKey: JLQJXIRORURHRB-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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 262.38, ALogP 2.17, HBA 3, HBD 1, PSA 40.52, QED 0.5
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)nc(O)c2c1C
InChIKey: JBTJXFQJJLRXKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.94, ALogP 4.32, HBA 7, HBD 2, PSA 88, QED 0.65
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: RRXAVQKOFUMWHT-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 342.41, ALogP 3.55, HBA 7, HBD 1, PSA 91.81, QED 0.56
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O
InChIKey: SVMSPCODNMIVPY-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 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.44, ALogP 3.66, HBA 5, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1
InChIKey: CDWSHTIYNLVRAA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.62, ALogP 3.06, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CN1CCC[C@H]1CCNc1ccc2c(=O)c3ccccc3n(C)c2c1
InChIKey: MSMDSWOGMJPGMK-INIZCTEOSA-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  5810 nM (pChEMBL 5.236000061035156)
Descriptors: MW 335.45, ALogP 3.59, HBA 4, HBD 1, PSA 37.27, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: GMWKCYBKVPKHAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.53, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: XEZUTDLZTTZCIX-VFXPICLYSA-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): CCCCN1C(=O)C(NC(C)=O)c2cc(Cl)ccc21
InChIKey: BRTXEHGVDXTSGV-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 280.76, ALogP 2.66, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1c(C)[nH]c(C)c1C(=O)N1CCCCC1
InChIKey: QLMUPAKZWSTODQ-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  11182 nM (pChEMBL 4.951000213623047)
Descriptors: MW 405.52, ALogP 3.46, HBA 4, HBD 2, PSA 91.5, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: XCYKRCGVIRXOJY-PGGKNCGUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.27, ALogP 3.12, HBA 4, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): O=C(CSc1ncccn1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: KQFRZEUMYLHUTF-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 394.48, ALogP 1.23, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): COc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: QGRMJTGMTXKMAF-BUVRLJJBSA-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 355.44, ALogP 5.14, HBA 4, HBD 1, PSA 38.55, QED 0.38
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: ARWFGYWIWIQFCR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8230 nM (pChEMBL 5.085000038146973)
Descriptors: MW 508.54, ALogP 2.99, HBA 7, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1nn(-c2ccccc2)ccc1=O
InChIKey: JYVXFUXSGWOQRR-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 382.83, ALogP 3.75, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1ccc(F)cc1
InChIKey: WSXUCWDHQOSETM-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 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 293.34, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2ccncc2)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: MDWYGHYENAFFQM-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  3600 nM (pChEMBL 5.443999767303467)
Descriptors: MW 367.43, ALogP 2.25, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: WIPZYBVJUUIOHF-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 402.28, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: DXLHAJDNOGIQCQ-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 412.49, ALogP 1.23, HBA 8, HBD 2, PSA 91.85, QED 0.66
Compound (SMILES): COc1ccccc1Cc1c(-c2cccc(Br)c2)nc2ccc(Cl)cn12
InChIKey: ZKHDVNLPXPOHGZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 427.73, ALogP 6.02, HBA 3, HBD 0, PSA 26.53, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(F)cc4)cn23)c1
InChIKey: BHSDSCZAQGHJLV-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  17680 nM (pChEMBL 4.752999782562256)
Descriptors: MW 445.5, ALogP 3.67, HBA 5, HBD 2, PSA 78.74, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CCC1
InChIKey: VWMMYGQUFKJTTP-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.34, ALogP 5.48, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CN(C)c1cc(N/N=C\c2ccccc2)nc(N(C)C)n1
InChIKey: APGLINRJTWKNDT-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.37, ALogP 2.05, HBA 6, HBD 1, PSA 56.65, QED 0.67
Compound (SMILES): O[C@H]1C[C@H](c2ccccc2)N(CC2CCCCC2)C[C@@H]1n1cc(C2CC2)nn1
InChIKey: YLXNKTAEJNVBQL-VJBWXMMDSA-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  6520 nM (pChEMBL 5.185999870300293)
Descriptors: MW 380.54, ALogP 4.08, HBA 5, HBD 1, PSA 54.18, QED 0.85
Compound (SMILES): O=C(Nc1cccc2c(O)nnc(O)c12)c1ccc([N+](=O)[O-])cc1
InChIKey: FFDOVAVXVALKOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.27, ALogP 2.2, HBA 7, HBD 3, PSA 138.48, QED 0.5
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c1COc1ccccc1
InChIKey: ZXLIZQLAAJZZOT-IPPBACCNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc(=O)c(Cc2ccccc2)c1O
InChIKey: KTEPKVJGXJBPIM-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  5074 nM (pChEMBL 5.295000076293945)
Descriptors: MW 508, ALogP 4.92, HBA 7, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O
InChIKey: MZEGQCZARRMPMR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 466.58, ALogP 4.95, HBA 5, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-QGZVFWFLSA-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  60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(SC)n1
InChIKey: MGLWZSOBALDPEK-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Cichorium intybus
UniProt: Q9SPL6
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 213.31, ALogP 1.46, HBA 6, HBD 2, PSA 62.73, QED 0.72
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)ccc1Cl)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O
InChIKey: QYWMDGVCAOOYAT-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 646.13, ALogP 6.12, HBA 6, HBD 1, PSA 86.79, QED 0.28
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCCC1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LLLJWBWGTOOGEM-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  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 455.56, ALogP 3.82, HBA 5, HBD 1, PSA 74.23, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)[nH]n1
InChIKey: IXULXAOKFBHKLS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 409.8, ALogP 4.69, HBA 3, HBD 2, PSA 67.01, QED 0.64
Compound (SMILES): COc1cccc(CNc2nc(NCC3CC3)nc3ccsc23)c1OC
InChIKey: KCLORRYCIDBKPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 370.48, ALogP 4.14, HBA 7, HBD 2, PSA 68.3, QED 0.62
Compound (SMILES): COc1ccc2sc3cccc(NCCN(C)C)c3c(=O)c2c1
InChIKey: LXACNBOGQYSBSG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 10135 nM (pChEMBL 4.99399995803833)
Descriptors: MW 328.44, ALogP 3.4, HBA 5, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): c1cnc2ccc(-n3ccnc3)cc2c1
InChIKey: OEYWGIGFOSFDFH-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 = 7685 nM (pChEMBL 5.110000133514404)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): O=c1c2c(F)cccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: IONQKKYVCSQQCK-VAWYXSNFSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): O=C(O)C1=CCC=CC1C(=O)O
InChIKey: XRCLQGMSELDJDX-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  5690 nM (pChEMBL 5.244999885559082)
Descriptors: MW 168.15, ALogP 0.66, HBA 2, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
InChIKey: MGNFYQILYYYUBS-UHFFFAOYSA-N
Target: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.46, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cccc(-c2cc3nc(NCCCN(C)C)n(C)c(=O)c3s2)c1
InChIKey: SQARIDQFSOMGRJ-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  30610 nM (pChEMBL 4.513999938964844)
Descriptors: MW 372.49, ALogP 3.03, HBA 7, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: CIDYAHGWOOWUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  894.53 nM (pChEMBL 6.047999858856201)
Descriptors: MW 464.57, ALogP 0.89, HBA 6, HBD 2, PSA 101.64, QED 0.63
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1Cc1ccccc1
InChIKey: DQZRVUIYEHKYDN-CCEZHUSRSA-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 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIKey: SQYYXVIQNDWNPU-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 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC(C)c3ccccc3)nc(=O)n1CC2
InChIKey: HQEBDFUASOJPSD-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 377.44, ALogP 3.66, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cccc(O)c3O)cc2)c1
InChIKey: UHAFECCQQNERJC-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)cc1
InChIKey: IXLCMSCBIOQSCI-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  35861 nM (pChEMBL 4.445000171661377)
Descriptors: MW 383.23, ALogP 2.91, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: VZEYKHUSXMMBQZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.28, ALogP 5.25, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): Nc1ccc2c(Cl)cc(Cl)cc2c1
InChIKey: DSLZCMZADMRBGM-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 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 212.08, ALogP 3.73, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)c(C)s2)cc1OC1CCN(C(C)C)CC1
InChIKey: RIXHLKADIMJEOT-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  761.1 nM (pChEMBL 6.11899995803833)
Descriptors: MW 417.58, ALogP 3.95, HBA 6, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(=O)c2ccccc2)cc1OC
InChIKey: YETBRSURMWWBQE-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 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 443.5, ALogP 5.09, HBA 6, HBD 0, PSA 66.88, QED 0.35
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: AWPLDXNHRNFCQY-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. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 335.38, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3ccccc3c(=O)c12
InChIKey: FKEBOYZZRAPIFN-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  28400 nM (pChEMBL 4.546999931335449)
Descriptors: MW 340.42, ALogP 3.19, HBA 5, HBD 2, PSA 65.71, QED 0.65