lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2sc3cc(NCC[C@@H]4CCCN4C)ccc3c(=O)c12
InChIKey: HVJBDXRXYFUIED-HNNXBMFYSA-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  9490 nM (pChEMBL 5.0229997634887695)
Descriptors: MW 368.5, ALogP 4.32, HBA 5, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)noc1C(=O)c1ccccc1
InChIKey: WPYUBXBPVRNYSB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 307.31, ALogP 2.74, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: JPTHJZIAXPOLOH-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 520.63, ALogP 2.21, HBA 7, HBD 2, PSA 134.24, QED 0.6
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIKey: VUJNHVBPDGILGB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 4.25, HBA 6, HBD 2, PSA 98.64, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCc3ccccc32)ccc1Cl
InChIKey: IMRMBJIRMXYUPW-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.85, ALogP 2.79, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2[nH]cnc3ncnc2-3)C(O)C1O
InChIKey: VCEWFFSOGKSWLL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 575.76, ALogP 3.12, HBA 9, HBD 6, PSA 174.38, QED 0.15
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: LNMYTQBCLOZHQZ-MNRJGUIWSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 456.61, ALogP 3.79, HBA 6, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1OC
InChIKey: VUKAIDCGWFFZBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.45, ALogP 2.2, HBA 7, HBD 2, PSA 106.95, QED 0.46
Compound (SMILES): O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12
InChIKey: JQBUVPRAKRZKRZ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 22245 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.35, ALogP 3.62, HBA 7, HBD 4, PSA 139.78, QED 0.42
Compound (SMILES): C[N+]1(CC(O)COc2ccccc2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.[I-]
InChIKey: DHYMZHXGXNDXTN-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.46, ALogP 1.94, HBA 5, HBD 1, PSA 92.91, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1OC
InChIKey: AVUCJTVEIPEUFA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 15456.33 nM (pChEMBL 4.809999942779541)
Descriptors: MW 335.74, ALogP 3.31, HBA 4, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: OHLQUDPQBDLIOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 478.64, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): NC(=S)N=Nc1c(O)cc(O)c2nc(O)ccc12
InChIKey: OBRQAPRZSYQOFM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  37205 nM (pChEMBL 4.428999900817871)
Descriptors: MW 264.27, ALogP 1.68, HBA 6, HBD 4, PSA 124.32, QED 0.46
Compound (SMILES): COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: RBVRQCULUMILKV-ZCYQVOJMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  3320 nM (pChEMBL 5.479000091552734)
Descriptors: MW 498, ALogP 5.55, HBA 4, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CC(=O)O.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: FHQGYNWVEJPAPK-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  3404 nM (pChEMBL 5.4679999351501465)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIKey: PHXIBBZIZMAIBM-MBPYSEENSA-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  18800 nM (pChEMBL 4.72599983215332)
Descriptors: MW 474.94, ALogP 5.05, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): Sc1ncnc2c1ncn2-c1ccc(Cl)cc1
InChIKey: DAVOCQZACMECHL-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 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.73, ALogP 2.76, HBA 5, HBD 1, PSA 43.6, QED 0.54
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccccc1
InChIKey: YGIBVFXPZWEDBG-BOSRLCDASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  10290 nM (pChEMBL 4.98799991607666)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 94.14, QED 0.4
Compound (SMILES): N#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIKey: XKYYQMYEDQTWBB-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  4124 nM (pChEMBL 5.385000228881836)
Descriptors: MW 334.34, ALogP 2.32, HBA 7, HBD 1, PSA 101.03, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1
InChIKey: YAWMZCKLDJDBHO-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 = 72530 nM (pChEMBL 4.139999866485596)
Descriptors: MW 510.64, ALogP 3.37, HBA 5, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: SAGMFVUAZSXJMJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.86, ALogP 4.92, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1OC
InChIKey: WKDKCJJUBCSRIT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 378.43, ALogP 3.46, HBA 5, HBD 1, PSA 83.14, QED 0.29
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1
InChIKey: PZROFIAZEGNDAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.39, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C2=S)cc1
InChIKey: UHQCOWSGJCJWSA-DBKYYFATSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  22100 nM (pChEMBL 4.656000137329102)
Descriptors: MW 712.04, ALogP 6.37, HBA 5, HBD 3, PSA 65.45, QED 0.18
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35856 nM (pChEMBL 4.445000171661377)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCc4ccccc4C3)cc2)cc1
InChIKey: YWBUPKRFVJXUQU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.26, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIKey: BAQORPODJXBEJX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: FXR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.34, ALogP 3.81, HBA 4, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC
InChIKey: MBDOFGFXXCRWDQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 468.51, ALogP 3.52, HBA 9, HBD 2, PSA 112.94, QED 0.41
Compound (SMILES): O=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O
InChIKey: OXSQJMMJDJKGLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.4, ALogP 2.71, HBA 6, HBD 2, PSA 101.66, QED 0.71
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: OQHFRUNNDSDIEB-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 = 21150 nM (pChEMBL 4.670000076293945)
Descriptors: MW 482.43, ALogP 4.49, HBA 7, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: DPMZLTILZOHTHA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OCC(=O)c1c[nH]c2ccccc12
InChIKey: OZIOKSGPACWEKC-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 = 7372 nM (pChEMBL 5.130000114440918)
Descriptors: MW 354.34, ALogP 2.46, HBA 4, HBD 2, PSA 88.26, QED 0.53
Compound (SMILES): c1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccsc3)sc2c1
InChIKey: IUFQDPSPFGGRLE-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 > 69840 nM (pChEMBL 4.156000137329102)
Descriptors: MW 419.62, ALogP 7.16, HBA 4, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): COc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: YHHIHIHYYOQBLJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.29, ALogP 4.92, HBA 5, HBD 0, PSA 53.35, QED 0.59
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)C=CC1=O
InChIKey: ZZOFFYJXNMLXEP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 245.23, ALogP 0.61, HBA 3, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): [Br-].c1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1
InChIKey: FPJJKNBPERAJSG-UHFFFAOYSA-M
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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 261.35, ALogP 3.38, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: JFSFFOSMTMIOSP-PUWQJRQGSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 988 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): COc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OXGKBPGOSSWGJM-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: BKPVKQNUWYTRBI-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  7780 nM (pChEMBL 5.109000205993652)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C
InChIKey: YPFZPYANOJYRJV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.53
Compound (SMILES): O=C(CC1S/C(=N\c2cccc3ccccc23)N(Cc2ccccn2)C1=O)Nc1ccccc1Br
InChIKey: IZPKWUKUCTXGRQ-QVTSOHHYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 545.46, ALogP 6.16, HBA 5, HBD 1, PSA 74.66, QED 0.32
Compound (SMILES): COc1cc(C(=S)NCc2cccc(C(F)(F)F)c2)ccc1O
InChIKey: XHSBTKDQYRHNRU-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 341.35, ALogP 3.88, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1
InChIKey: HIMPFNJJIHUKMF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 6589 nM (pChEMBL 5.179999828338623)
Descriptors: MW 471.55, ALogP 3.67, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)c(C)o1
InChIKey: ZJHWBFYNGOYGDN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.3, ALogP 2.28, HBA 4, HBD 3, PSA 82.7, QED 0.75
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-OWGUYUHOSA-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  13200 nM (pChEMBL 4.879000186920166)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)c2cc(C3CC3)on2)c1
InChIKey: LBJGRRRXDKDIEN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 > 5569 nM (pChEMBL 5.254000186920166)
Descriptors: MW 258.28, ALogP 2.81, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: ZVPKUKUIBHBLEC-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.95, ALogP 3.56, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: SJUUVFGRNUXTHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 384.41, ALogP 4.55, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIKey: IIXZOZBJGAKTER-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  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 462.43, ALogP 2.78, HBA 8, HBD 2, PSA 115.58, QED 0.52
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN(CCc3c[nH]c4ccccc34)CC[C@H]12
InChIKey: NYNOIMNCLKTWCG-WBAXXEDZSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92439 nM (pChEMBL 4.033999919891357)
Descriptors: MW 354.45, ALogP 3.12, HBA 4, HBD 1, PSA 54.56, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
InChIKey: KKDUOESRYWDKQM-SSDVNMTOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): O=C(Nc1ccn(CCCN(CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)CCc2cc3ccccc3[nH]2)c(=O)n1)OCc1ccccc1
InChIKey: GLASGFXNDDHPAQ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 730.83, ALogP 5.8, HBA 11, HBD 3, PSA 165.47, QED 0.11
Compound (SMILES): Cc1c2ccncc2cc2c1[nH]c1ccccc12
InChIKey: IWBSLSHNIIOYRW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 6476 nM (pChEMBL 5.190000057220459)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CCN1C(=O)/C(=c2\o/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIKey: AFZHBOCOJJHNFN-RGNITQOASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.55, ALogP 2.11, HBA 7, HBD 0, PSA 58.69, QED 0.7
Compound (SMILES): O=C1C(=NCCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(F)c1
InChIKey: OWKGMGZSBOHBQA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: DUVOCISEPNTRPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(SNc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LXXAVHSAUOQQLU-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  9380 nM (pChEMBL 5.0279998779296875)
Descriptors: MW 291.29, ALogP 3.62, HBA 6, HBD 1, PSA 98.31, QED 0.51
Compound (SMILES): c1ccc(CC2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: YKLWALAYHWOERT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 462.66, ALogP 4.86, HBA 6, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
InChIKey: IBBNUUQERKBQKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 465.62, ALogP 3.73, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12
InChIKey: BJPYMDSMDBCKEP-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 = 18850 nM (pChEMBL 4.71999979019165)
Descriptors: MW 496.51, ALogP 3.06, HBA 9, HBD 4, PSA 138.82, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1
InChIKey: VRRHCSORRWMLAV-FAJYDZGRSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 65561 nM (pChEMBL 4.179999828338623)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1cc(Br)ccc1O)c1csc(N2CCOCC2)n1
InChIKey: UUWQPCADJXCAAR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.28, ALogP 1.52, HBA 7, HBD 3, PSA 103.79, QED 0.64
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C
InChIKey: KIBCRDRZLAOAAV-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 543.67, ALogP 3.47, HBA 8, HBD 2, PSA 102.93, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2no[n+]([O-])c2cc1N1CCCCC1
InChIKey: JVZAGLAAFBGAEY-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  6380 nM (pChEMBL 5.195000171661377)
Descriptors: MW 264.24, ALogP 1.36, HBA 6, HBD 0, PSA 99.35, QED 0.46
Compound (SMILES): Cc1nnc(-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: PWUHTKASVHDMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Cc1cc(Cl)nc(Cl)c1C(=O)NCCc1ccccc1
InChIKey: KXRLSPQNJRFUDI-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 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 309.2, ALogP 3.67, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NCCCN2CCOCC2)OCO4)cc1
InChIKey: XCXDCTWFAJESPM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.61, ALogP 3.15, HBA 8, HBD 1, PSA 94.17, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCCCC1
InChIKey: JWYCCKLBGHJQDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 367.45, ALogP 1.64, HBA 6, HBD 1, PSA 71.64, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: UQKQKXOUMICWBI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.81, ALogP 4.05, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1c1cc3ccccc3cc12
InChIKey: RRCFMWLKXOAGCC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.31, ALogP 2.61, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1cc2sc3cc(NCC[C@@H]4CCCN4C)ccc3c(=O)c2cc1OC
InChIKey: GEECYOYNWIGYII-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 26213 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.53, ALogP 4.33, HBA 6, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)cc(F)c2O)cc1
InChIKey: SZLGECYDOOOGFM-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 279.24, ALogP 2.93, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): CCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O
InChIKey: HJWWFWFGMWCDJK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.43, ALogP 3.62, HBA 5, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(c1ccc(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)cc1)N1CCCC1
InChIKey: KZBODIYZDSRMHQ-ONEGZZNKSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.52, ALogP 4.62, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl
InChIKey: SNRULNAOELIADS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.21, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: UFCNXRFIGHNKSK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-13 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.36, ALogP 2.25, HBA 4, HBD 2, PSA 83.05, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1cc(N3C(=O)C=CC3=O)ccc1-2
InChIKey: NLWCYSWJRWTLHP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.33, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIKey: ALVRRAUOLORQPG-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  35859 nM (pChEMBL 4.445000171661377)
Descriptors: MW 331.39, ALogP 3.2, HBA 5, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CCNc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: PVHIGKNDYZNZIH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.46, ALogP 4.04, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC2CCCO2)C(C(=O)NC2CCCC2)c2cccnc2)no1
InChIKey: VZSODILOJVVEDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 483.57, ALogP 2.9, HBA 7, HBD 2, PSA 126.66, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIKey: KOJCAEZNGYCQTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.36, ALogP 1.31, HBA 6, HBD 1, PSA 90.41, QED 0.77
Compound (SMILES): O=C(OCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: DIXICQFDJCPPHN-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  8656 nM (pChEMBL 5.063000202178955)
Descriptors: MW 509.02, ALogP 3.59, HBA 7, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
InChIKey: RCBGGBMZYJSLJE-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  19680 nM (pChEMBL 4.705999851226807)
Descriptors: MW 312.24, ALogP 0.24, HBA 5, HBD 1, PSA 112.06, QED 0.8