lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(O)oc2nnc(C)c-2c1C
InChIKey: VHEAMOSNUXAWFI-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 = 23580 nM (pChEMBL 4.630000114440918)
Descriptors: MW 206.24, ALogP 2.45, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): Cl.c1ccc(CNc2ccc3c(c2)ncn3C2CCCCC2)nc1
InChIKey: VKFIIEQHKBUIRC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.41, ALogP 4.55, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O
InChIKey: LCLHJCSRXDMWDP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/Nc1ccc(CN2CCOCC2)cc1
InChIKey: XPPNZOBEJLLGSI-XSFVSMFZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.47, ALogP 2.09, HBA 6, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIKey: KKTFFPJFLJNMLG-VAWYXSNFSA-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  25610 nM (pChEMBL 4.5920000076293945)
Descriptors: MW 415.51, ALogP 4.78, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2ccc(Cl)cc2Cl)c1
InChIKey: UKBNDKFDPOVLGR-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.21, ALogP 6.04, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)Cc4cccc5ccccc45)sc32)s1
InChIKey: GBGYYVDQJKPHHK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 389.51, ALogP 5.55, HBA 5, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccc2ncccc2c1
InChIKey: GVRFPXWLYUSTFH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.43, ALogP 4.32, HBA 6, HBD 1, PSA 56.49, QED 0.48
Compound (SMILES): CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S
InChIKey: HTUJYEJCFSALEG-CCEZHUSRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5773 nM (pChEMBL 5.238999843597412)
Descriptors: MW 330.48, ALogP 4.02, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1
InChIKey: CFNBEDULJDCZKG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.56, ALogP 5.04, HBA 7, HBD 0, PSA 58.68, QED 0.33
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccccc1
InChIKey: TWYZJDASIMIAPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 6512 nM (pChEMBL 5.190000057220459)
Descriptors: MW 264.28, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: PIMYSBWAQQENMR-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 368.4, ALogP 2.24, HBA 11, HBD 2, PSA 140.1, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1
InChIKey: KXNKUPGXISENMQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 58764 nM (pChEMBL 4.230000019073486)
Descriptors: MW 495.56, ALogP 6.09, HBA 8, HBD 1, PSA 109.88, QED 0.26
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1Cl
InChIKey: JJKCNLFORIRATJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.8, ALogP 3.86, HBA 6, HBD 2, PSA 72.53, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O
InChIKey: GTDJYRVSPHQROT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 46014 nM (pChEMBL 4.340000152587891)
Descriptors: MW 323.3, ALogP 2.82, HBA 5, HBD 1, PSA 77.77, QED 0.78
Compound (SMILES): O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: MLRDPANLJCFTAT-NVNXTCNLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.36, ALogP 3.45, HBA 8, HBD 1, PSA 143.89, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCc4ccccc4C3)c1n2C
InChIKey: YYSMUJVKYPSZNM-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.42, ALogP 3.99, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): O=[N+]([O-])CC(c1ccc(Br)cc1)c1c(O)n[nH]c1-c1ccccc1O
InChIKey: HOMJFGCSVMMSKO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.22, ALogP 3.66, HBA 5, HBD 3, PSA 112.28, QED 0.44
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1O
InChIKey: OOVASHBTYQTRFA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.21, ALogP 3.34, HBA 3, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MLASQECPPSXFLM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5508 nM (pChEMBL 5.260000228881836)
Descriptors: MW 460.97, ALogP 4.98, HBA 7, HBD 1, PSA 97.98, QED 0.4
Compound (SMILES): Oc1c(C(Nc2nc3ccccc3s2)c2ccco2)ccc2cccnc12
InChIKey: USTQBQSRAQTWIR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.44, ALogP 5.34, HBA 6, HBD 2, PSA 71.18, QED 0.44
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1
InChIKey: VBLUFGYBAPIWMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.67, ALogP 3.73, HBA 6, HBD 1, PSA 107.35, QED 0.42
Compound (SMILES): CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2
InChIKey: RGMLPLCSNQEKLO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.48, ALogP 3, HBA 5, HBD 1, PSA 55.19, QED 0.9
Compound (SMILES): Oc1ccc(N=Nc2c(O)ccc3ccccc23)cc1
InChIKey: VFCMIQSRZVLDRW-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 4.67, HBA 4, HBD 2, PSA 65.18, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: MKSUYNQRSDJFFK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2csc(NCc3ccccc3)n2)s1
InChIKey: NNJQVTFINZWWKM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.44, ALogP 4.5, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(C)ccc2C)cc1
InChIKey: WXBXRUPJOWGUKN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.35, ALogP 2.35, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)c1
InChIKey: ZPIGNPRACDNTMC-FNORWQNLSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.19, ALogP 3.72, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): C=CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: HSHVTKVVHVMJSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.31, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.73
Compound (SMILES): N#CC1=C(N)NC(SCc2ccc(F)cc2)=C(C#N)C12CCCCC2
InChIKey: JJMCWTNJJONPRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 4.04, HBA 5, HBD 2, PSA 85.63, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)c1
InChIKey: FFCQBANGSZWTMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 3.84, HBA 7, HBD 3, PSA 97.73, QED 0.32
Compound (SMILES): Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIKey: SGYSZZKWPYOXTR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.46, ALogP 2.96, HBA 5, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): O=C1NC(=S)CN1c1ccccc1
InChIKey: WMGPBLJYPCELDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 192.24, ALogP 1.54, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)NC1CCCCC1
InChIKey: NSLIOMOYGRTODN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.43, ALogP 3.31, HBA 4, HBD 2, PSA 49.84, QED 0.83
Compound (SMILES): COc1cccc(-c2nc(NCc3ccco3)c3ccccc3n2)c1O
InChIKey: GZVMTDFIJBFBTI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.37, ALogP 4.22, HBA 6, HBD 2, PSA 80.41, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: TYXHXDUVLPEMCT-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 275.24, ALogP 3.38, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1
InChIKey: KUQNRDWGSIFKAO-JKSUJKDBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)C(C)C)cc3)oc2cc1C
InChIKey: XSFNFKWQPOWCIP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.38, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: NQCAQHREUACKCK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.37, ALogP 3.88, HBA 6, HBD 1, PSA 87, QED 0.66
Compound (SMILES): CCOC(=O)Cn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LZBHZRCIZJRQGZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP -0.39, HBA 10, HBD 0, PSA 100.59, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(NN/C=C3/C(=O)NC(=S)N(C4CCCCC4)C3=O)n2C)n(C)c1=O
InChIKey: QZVWJQTXDZCJDN-LUAWRHEFSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 460.52, ALogP -0.65, HBA 11, HBD 3, PSA 135.29, QED 0.24
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1Br
InChIKey: GVQKCJDTTVWGOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.74, ALogP 4.7, HBA 5, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): CCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: SLARELGEGUUVPI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): N#C/C(=C\c1cc(Cl)cc(Cl)c1O)C(=O)NC1CCCCC1
InChIKey: IJSPGEBQYWMFBM-IZZDOVSWSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.22, ALogP 4.05, HBA 3, HBD 2, PSA 73.12, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: AOCKYQLUUHBRBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): Fc1cccc2sc(Nc3nc4ccccc4s3)nc12
InChIKey: WFEVVKXCTRWNAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.37, ALogP 4.79, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc1OC
InChIKey: HZDJIAYVYZUQCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 408.89, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): C=CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2ccccc21.[Br-]
InChIKey: GVPOWQDRCQZSJI-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.49, ALogP 5.52, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1
InChIKey: CCMZEJDEOUPYHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccccc1F
InChIKey: WBJNBDZBXZNTJD-XCGHDDSDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.5, ALogP 2.85, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(OC)c1
InChIKey: SCWSCMBBZGPLLR-YRNVUSSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 4.5, HBA 6, HBD 0, PSA 81.91, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)CCn2c1nc1ccccc12
InChIKey: FCEWBKOCGGXOCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.44, ALogP 5.01, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N
InChIKey: ORMHGBWKGUZWPN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.87, ALogP 3.04, HBA 7, HBD 2, PSA 104.69, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4ccccc43)CC2)cc1
InChIKey: ZIPIAVASCUUAGW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.58, ALogP 2.59, HBA 7, HBD 1, PSA 71.22, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(/C=C(/C#N)S(=O)(=O)c3ccccc3)c2c1
InChIKey: TXDZUWYZMUYKEZ-SXGWCWSVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.39, ALogP 3.51, HBA 4, HBD 1, PSA 82.95, QED 0.74
Compound (SMILES): O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1Cc1ccccc1
InChIKey: RYFYCRYLRRRMAD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 346.35, ALogP 2.85, HBA 6, HBD 1, PSA 83.87, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: HJIXQZIYUSYFJA-ZHACJKMWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.84, ALogP 4.36, HBA 4, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: RPMRHXZIJWNMJC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.44, ALogP 4.55, HBA 4, HBD 1, PSA 42.09, QED 0.55
Compound (SMILES): COc1ccc(Cn2cc3c(-c4ccc(F)cc4)nnc-3c3cc(OC)c(OC)cc32)cc1
InChIKey: VPTOLNYVANDUEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.48, ALogP 5.42, HBA 6, HBD 0, PSA 58.4, QED 0.35
Compound (SMILES): C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1
InChIKey: XHRYWRSQXSVGQD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.49, ALogP 3.83, HBA 5, HBD 0, PSA 76.15, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2cccs2)cs1
InChIKey: DECSAPXNQLMMTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.4, ALogP 4.19, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1
InChIKey: PLLUDWKUWZMKSY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.87, ALogP 3.01, HBA 6, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIKey: HWJQMYWOBTZEDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.46, ALogP 4.09, HBA 5, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): Fc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)cc1
InChIKey: QVGADSAEXXGQMO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.34, ALogP 4.77, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)c(Cl)c1Cl
InChIKey: HVURYDBHOWUOQU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.25, ALogP 4.04, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCN1CCOCC1
InChIKey: RJNZEOJQDXBBBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 1, PSA 67.28, QED 0.55
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: NDUWSYNOQKQGKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.53, ALogP 3.29, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1[S+]2[O-].Cl
InChIKey: FUVPJPVUTNZEIF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 429.54, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C
InChIKey: SUOVVFCTAUWSAS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 3.37, HBA 6, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HRSUAKDDZBRPOA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.4, ALogP 2.06, HBA 8, HBD 2, PSA 131.46, QED 0.51
Compound (SMILES): Cc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIKey: YJKJJNYITUWYHD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.53, ALogP 3.53, HBA 8, HBD 1, PSA 85.32, QED 0.5
Compound (SMILES): N=C(NOC(=O)c1cccs1)c1ccccc1
InChIKey: MRCLIPQMZZXXRE-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.29, ALogP 2.44, HBA 4, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: YOMSYJUNSSUQQB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.32, ALogP 4.66, HBA 8, HBD 0, PSA 86.7, QED 0.3
Compound (SMILES): Cc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: KVMODNCYYBQQGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.49, ALogP 3.86, HBA 8, HBD 0, PSA 95.1, QED 0.48
Compound (SMILES): CCOC(=O)C1=Nc2ccccc2C1=[N+]=[N-]
InChIKey: HHXBUEDUJDFQEA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.21, ALogP 1.35, HBA 3, HBD 0, PSA 75.06, QED 0.42
Compound (SMILES): CCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
InChIKey: NJAKAYNSGVTTFF-PGACXJNKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.39, ALogP 3.95, HBA 5, HBD 0, PSA 42.57, QED 0.78
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(F)cc1
InChIKey: BPOLNIQRAQRPDW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  749.3 nM (pChEMBL 6.125)
Descriptors: MW 299.32, ALogP 3.98, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: LVEFXEWNHXWTFD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 2.86, HBA 5, HBD 1, PSA 69.17, QED 0.62
Compound (SMILES): Cc1ccc(C2=NN=C(Nc3ccc(F)cc3)SC2)cc1
InChIKey: YAIWJNKNIDSWCJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 4.05, HBA 4, HBD 1, PSA 36.75, QED 0.91
Compound (SMILES): CCn1c(S)nnc1-c1ccc2ncccc2c1
InChIKey: FHHRJWWSYATCJT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.33, ALogP 2.8, HBA 5, HBD 1, PSA 43.6, QED 0.72
Compound (SMILES): Nc1cc2nc[nH]c2cc1N
InChIKey: SJVPHAOWYMKBPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 148.17, ALogP 0.73, HBA 3, HBD 3, PSA 80.72, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2cccc(F)c2)c(O)c1
InChIKey: SHNUBKCHZZITIP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.28, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc(-c3noc(C)n3)cc2)c1
InChIKey: IEDQOSUJWFLEGQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.33, ALogP 3.8, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: DXLHUHJKEMQMBH-PNNXLEGYSA-M
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4962 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.15, ALogP 8.84, HBA 1, HBD 0, PSA 0, QED 0.19
Compound (SMILES): CCOC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: FPGQWIXTMXHRBN-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 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.38, ALogP 2.39, HBA 8, HBD 0, PSA 82.79, QED 0.4
Compound (SMILES): COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1O
InChIKey: YLHPIBGTWWOHJL-GHXNOFRVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 329.74, ALogP 3.4, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)/C(=C\c2sccc2C)N=C1SCC(=O)NC1CC1
InChIKey: JEKBQPQHBREVFS-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462, ALogP 4.47, HBA 6, HBD 1, PSA 71, QED 0.64
Compound (SMILES): COC(=O)CCCCCNc1ccc(C(=O)OC)cc1N
InChIKey: NNXAQKIRVMTURV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.35, ALogP 2.2, HBA 6, HBD 2, PSA 90.65, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1
InChIKey: VSPYYPOAUXGBCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.56, ALogP 4.53, HBA 9, HBD 1, PSA 94.3, QED 0.36
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
InChIKey: NAAKIKHAHVUSCG-UKTHLTGXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.35, ALogP 2.12, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1Cl)C(=O)c1ccccc1
InChIKey: BERRLCGUJHDHIO-HMAPJEAMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.84, ALogP 5.25, HBA 4, HBD 0, PSA 67.89, QED 0.41