lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SCBVCOBSFZUCNV-RQZCQDPDSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.29, ALogP 2.82, HBA 3, HBD 0, PSA 31.2, QED 0.62
Compound (SMILES): Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1
InChIKey: BUNXLLQYGTZADP-ICFOKQHNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.4, ALogP 3.72, HBA 5, HBD 0, PSA 42.79, QED 0.79
Compound (SMILES): COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2
InChIKey: FMRWNWMVQMDQIC-SLJQUXCSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.6, ALogP 5.74, HBA 6, HBD 0, PSA 45.14, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl
InChIKey: HKWMOIVOYBWHTM-UFFVCSGVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: XIGZNEDBFOLPRL-SRZZPIQSSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.39, ALogP 3.43, HBA 8, HBD 2, PSA 140.09, QED 0.35
Compound (SMILES): Cc1cc(N/N=C/c2cccc(F)c2)nc(NCc2ccccc2)n1
InChIKey: XHMJOWSQIAUPAK-LPYMAVHISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.39, ALogP 3.98, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): C/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)C1=C(O)CC(C)(C)CC1=O
InChIKey: SXRRFTUTJPTKON-AFUMVMLFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.46, ALogP 4.79, HBA 5, HBD 2, PSA 92.75, QED 0.46
Compound (SMILES): Fc1ccc(N/N=C/c2cccnc2)c(F)c1
InChIKey: DIJQLFUUDNHTBF-LZYBPNLTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)N/N=C(\CC(=O)C(F)(F)F)c1ccco1
InChIKey: DPKCPYZVBAZVSD-HMMGSGLESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.28, ALogP 1.59, HBA 6, HBD 1, PSA 98.7, QED 0.37
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: QJXZWTJGKKYBCR-SSDVNMTOSA-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 439.59, ALogP 4.55, HBA 7, HBD 2, PSA 83.03, QED 0.24
Compound (SMILES): COc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1
InChIKey: VAFXEDSHHMPNAU-GHRIWEEISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.42, ALogP 4.41, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIKey: NXAITCVPAUWQJG-XDJHFCHBSA-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 285.39, ALogP 4.35, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: QGPCRLUSDYAPAL-DHRITJCHSA-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  7710 nM (pChEMBL 5.11299991607666)
Descriptors: MW 534.45, ALogP 5.11, HBA 7, HBD 2, PSA 105.45, QED 0.25
Compound (SMILES): O=c1c2ccccc2ncn1/N=C/c1ccccc1
InChIKey: GPQDPPIXNLRXPD-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.27, ALogP 2.28, HBA 4, HBD 0, PSA 47.25, QED 0.65
Compound (SMILES): COCc1c(C(=O)N/N=C(/C)c2ccccc2)nnn1-c1nonc1N
InChIKey: CDUPCAHLDQPXSS-MFOYZWKCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.35, ALogP 0.53, HBA 10, HBD 2, PSA 146.34, QED 0.48
Compound (SMILES): CC(/C=N/n1cnnc1)=C\c1ccccc1
InChIKey: TUAGATMTKGEPHX-YQQAFNMCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 212.26, ALogP 2.22, HBA 4, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])CCC2
InChIKey: PMZBGUZHBSTEOQ-CAPFRKAQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.45, ALogP 3.01, HBA 6, HBD 2, PSA 127.69, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIKey: PBEIAQYKTXKQGF-CXUHLZMHSA-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 369.24, ALogP 2.78, HBA 4, HBD 2, PSA 78.76, QED 0.64
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: BWZUGBXADZNRJQ-CIAFOILYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 2.92, HBA 7, HBD 1, PSA 111.65, QED 0.38
Compound (SMILES): Cn1c(=O)cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]c1=O
InChIKey: RSZUJISUKGMDJN-VIZOYTHASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.25, ALogP -0.02, HBA 5, HBD 2, PSA 96.32, QED 0.61
Compound (SMILES): c1ccc(CO/N=C(\c2ccc(C3CC3)nc2)C2CC2)cc1
InChIKey: FUWDPNFEBVVMRD-VZCXRCSSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 4.29, HBA 3, HBD 0, PSA 34.48, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1
InChIKey: RQPWSMAAULZNTD-OQLLNIDSSA-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 247.3, ALogP 1.99, HBA 5, HBD 3, PSA 77.21, QED 0.55
Compound (SMILES): Cl.c1ccc(CC/N=C2\CCCc3c2[nH]c2ccccc32)cc1
InChIKey: GLUVPTNGNJUQRU-UXJRWBAGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.39, ALogP 4.54, HBA 1, HBD 1, PSA 28.15, QED 0.73
Compound (SMILES): COc1cc(/C=C2\CCOC2=O)cc(OC)c1OC
InChIKey: GMQGMAWKJNOEKX-UXBLZVDNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.28, ALogP 2.04, HBA 5, HBD 0, PSA 53.99, QED 0.62
Compound (SMILES): CC(C)(C)c1csc(N/N=C/c2cccnc2)n1
InChIKey: ANLNHRCBFMOQRX-OVCLIPMQSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 18613.27 nM (pChEMBL 4.730000019073486)
Descriptors: MW 260.37, ALogP 3.28, HBA 5, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: JDWQBGJYOHYBSR-LQKURTRISA-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 435.49, ALogP 4.56, HBA 6, HBD 1, PSA 85.16, QED 0.4
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1
InChIKey: GERRQXCIZOVTMW-QJEBJFPOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.37, ALogP 2.84, HBA 4, HBD 2, PSA 75.07, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Br
InChIKey: TWQPGNMTTZTOGD-OEAKJJBVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.36, ALogP 3.11, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): CCN(CC)C(=O)COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)cc1
InChIKey: DMSUKHLJRGGWCB-YDZHTSKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.32, ALogP 4.47, HBA 5, HBD 1, PSA 66.82, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1
InChIKey: GWWOPOHCBNIIAG-LFIBNONCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.32, ALogP 2.03, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1O
InChIKey: FDNICFQJVPCJJP-UFWORHAWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.24, ALogP 2.88, HBA 6, HBD 2, PSA 88.22, QED 0.52
Compound (SMILES): COc1cc(N/N=C(\C)c2ccc(O)c(C)c2)nc(-c2ccccc2)n1
InChIKey: CXXHZORKUDMCCW-OEAKJJBVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.41, ALogP 4, HBA 6, HBD 2, PSA 79.63, QED 0.54
Compound (SMILES): CC1=C(C#N)C2C(/C1=N/O)C2(C)C
InChIKey: YJXZYKIERAACAC-FMIVXFBMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 176.22, ALogP 1.94, HBA 3, HBD 1, PSA 56.38, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: UTPXOKOZPNPAIP-UVHMKAGCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.33, ALogP 4.05, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)ccc1=O
InChIKey: ZOLLBPSTQVLDTB-VXLYETTFSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2549 nM (pChEMBL 5.590000152587891)
Descriptors: MW 321.34, ALogP 2.01, HBA 5, HBD 2, PSA 83.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)cc1Cl
InChIKey: JIAITZIAVOMCNL-FRKPEAEDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.72, ALogP 3.78, HBA 4, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): Cc1cccc(N/N=C(\C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1
InChIKey: SBHSRIFPIWEMKR-MOHJPFBDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.42, ALogP 3.07, HBA 4, HBD 2, PSA 79.84, QED 0.67
Compound (SMILES): CSc1nc(/C=C2\C=Nc3ccccc32)c(O)[nH]1
InChIKey: JHFSQZFFXWWVQM-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.32, ALogP 3.09, HBA 4, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1
InChIKey: FXDMDBVSJALYPJ-FBMGVBCBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.31, ALogP 3, HBA 7, HBD 1, PSA 103.06, QED 0.38
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O
InChIKey: SQYBJOUCZYSCCG-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.43, ALogP 3.63, HBA 8, HBD 1, PSA 85.94, QED 0.3
Compound (SMILES): C/C(=N\Nc1cc(C)nc(-c2ccccc2O)n1)c1ccccc1O
InChIKey: XJVPYGXUZHQAQH-LPYMAVHISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 3.7, HBA 6, HBD 3, PSA 90.63, QED 0.5
Compound (SMILES): COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1OC
InChIKey: IWGNZSHYQVXZRH-XDHOZWIPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 3.57, HBA 7, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cccn2C)c([N+](=O)[O-])c1
InChIKey: PTQCZJNAWVVTNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.32, ALogP 1.77, HBA 6, HBD 1, PSA 98.76, QED 0.5
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: LASITQBYGMVJNV-GZTJUZNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.43, ALogP 3.81, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccn2)o1
InChIKey: JZPFBYGLYSLYFL-RIYZIHGNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 229.24, ALogP 1.75, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccc(O)cc2)nc1-c1cccs1
InChIKey: SWFVPBGTOPXYQV-MFOYZWKCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.45, ALogP 3.98, HBA 7, HBD 3, PSA 86.61, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)s1
InChIKey: WUBDEBMJRSRELF-MKMNVTDBSA-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 301.15, ALogP 4.71, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): O=C(CSc1nnc(O)nc1O)N/N=C/C=C/c1ccccc1
InChIKey: OWJDEXJMHRUAKK-DUEVJXGLSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.36, ALogP 1.19, HBA 8, HBD 3, PSA 120.59, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1
InChIKey: RPWQOLKOIURRNH-ZVHZXABRSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.44, ALogP 4.25, HBA 6, HBD 1, PSA 103.06, QED 0.33
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XAMJYUMTODNNNF-QPSGOUHRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 534, ALogP 3.56, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1ccc(OC(F)F)cc1
InChIKey: PCNNTIZSCNZCLK-MTDXEUNCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.56, ALogP 4.57, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): COc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1Cl.Cl
InChIKey: NYEYTZMPTALLEP-FYEZMLSJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.84, ALogP 2.99, HBA 8, HBD 2, PSA 99.58, QED 0.37
Compound (SMILES): Cc1nc(N/N=C/c2cccc(F)c2)cc(N2CCOCC2)n1
InChIKey: RQAPLMHASVVSSW-WOJGMQOQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 2.21, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1
InChIKey: MVBJOPWPBCBGEK-BUVRLJJBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 4.11, HBA 4, HBD 0, PSA 61.39, QED 0.39
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1
InChIKey: AHILHEZCIMYLDM-FMCGGJTJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.41, ALogP 3.79, HBA 5, HBD 2, PSA 101.13, QED 0.47
Compound (SMILES): COc1cc(/C=N\NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: SJMXHPPJUHWIPD-OCKHKDLRSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.34, ALogP 1.19, HBA 7, HBD 3, PSA 143.16, QED 0.38
Compound (SMILES): O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)C(O)c1ccccc1
InChIKey: FMCQSGUNTPFLCL-PXMWPNLLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 2.26, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): N#Cc1c(/N=C/N2CCOCC2)sc2c1CCCCC2
InChIKey: XCFKEYDXZQLRIS-GZTJUZNOSA-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 289.4, ALogP 2.88, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1c(C)nn(-c2ccccc2)c1O
InChIKey: RBAZITZJIHTPNL-DEDYPNTBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.38, ALogP 3.04, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): COc1ccccc1N(/N=C1\Sc2ccccc2C1=O)C(C)=O
InChIKey: QYEYTJAHIFEBPH-ZCXUNETKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.38, ALogP 3.35, HBA 5, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(O)cc1
InChIKey: UPTZHMXVDFHCMU-OBGWFSINSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.49, ALogP 3.79, HBA 4, HBD 2, PSA 78.76, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: DZRUYDMMWXHFCN-BHGWPJFGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.27, ALogP 4.22, HBA 6, HBD 3, PSA 133.93, QED 0.26
Compound (SMILES): CCOC(=O)C(/C=N/c1ccc(OC)cc1[N+](=O)[O-])=C(/O)OCC
InChIKey: HFUAQAYUEOMRFY-NTQAJNJASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.32, ALogP 2.67, HBA 8, HBD 1, PSA 120.49, QED 0.19
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O
InChIKey: YEXQRNMISYWOMW-XDHOZWIPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10370 nM (pChEMBL 4.984000205993652)
Descriptors: MW 353.38, ALogP 2.08, HBA 7, HBD 2, PSA 101.63, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1COc1ccccn1
InChIKey: QNFSDGANHNZXDO-ZMOGYAJESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.3, ALogP 4.2, HBA 5, HBD 1, PSA 72.81, QED 0.44
Compound (SMILES): N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: WYXMYUCSFABSBK-MHWRWJLKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.31, ALogP 1.56, HBA 6, HBD 1, PSA 111.63, QED 0.5
Compound (SMILES): O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)o1
InChIKey: VXGXANYCAKQJKR-QRVIBDJDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.28, ALogP 4.66, HBA 5, HBD 1, PSA 72.42, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cccc(F)c1
InChIKey: INOKJENDVYITMZ-BHGWPJFGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.31, ALogP 4.87, HBA 3, HBD 1, PSA 54.6, QED 0.4
Compound (SMILES): CCOC(=O)N/N=C(/C)c1ccc([N+](=O)[O-])o1
InChIKey: WGLBIVWJLKRZQT-POHAHGRESA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.2, ALogP 1.66, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2sc(C(N)=O)c(N)c2C1c1ccncc1
InChIKey: KEVRDIXHKNRLJS-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.4, ALogP 2.48, HBA 7, HBD 3, PSA 123.82, QED 0.74
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C/C=C/c1ccccc1
InChIKey: OWNCPXFPECSBMU-ZCPHBQKFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.32, ALogP 1.31, HBA 4, HBD 2, PSA 82.92, QED 0.63
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(Cl)s1
InChIKey: WBULSBOQHVEFHS-OVCLIPMQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(O)cc1O
InChIKey: JQXUPGQHWCPLBO-FSJBWODESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.4, ALogP 3.68, HBA 5, HBD 3, PSA 94.81, QED 0.49
Compound (SMILES): COC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21
InChIKey: XAAHYCZXFPSKKT-JZJYNLBNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 3.04, HBA 4, HBD 1, PSA 53.93, QED 0.4
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc2cc(OC)ccc2c1
InChIKey: ZPNVGJSOFAGSBR-XDHOZWIPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.44, ALogP 2.68, HBA 4, HBD 2, PSA 54.88, QED 0.37
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)ccc1OCC(=O)N1CCOCC1
InChIKey: RFCLLQKHVGGNPP-JFLMPSFJSA-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 538.63, ALogP 2.51, HBA 10, HBD 1, PSA 120.17, QED 0.22
Compound (SMILES): C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccn1
InChIKey: XPODSOLYNXBUSA-RCCKNPSSSA-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 386.48, ALogP 2.02, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(N)(=O)=O)ccc21
InChIKey: UTZQLWMHKOTYPT-VZCXRCSSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.51, ALogP 1.51, HBA 8, HBD 1, PSA 122.21, QED 0.63
Compound (SMILES): COc1cc(/C(C)=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1O
InChIKey: ITSNJEXYAPEBOW-LFVJCYFKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 3.18, HBA 5, HBD 3, PSA 91.15, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1OC
InChIKey: HMXIYKMPASEGCZ-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 3.95, HBA 7, HBD 1, PSA 72.81, QED 0.35
Compound (SMILES): CCC/C=N/Nc1nc2ccccc2s1
InChIKey: DLHMBOYBFULFTE-XYOKQWHBSA-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 219.31, ALogP 3.49, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): C=CCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: VAHRTNOMSLIFQG-XSFVSMFZSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 304.4, ALogP 4.04, HBA 4, HBD 0, PSA 33.42, QED 0.53
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: LCNXGEUSJCOHAM-WGPBWIAQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 579.97, ALogP 3.97, HBA 10, HBD 0, PSA 130.29, QED 0.21
Compound (SMILES): CC(=O)NCC/N=C/c1sc2ccccc2c1O
InChIKey: FREULJUAJCBBQJ-RIYZIHGNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccc(OC)cc1
InChIKey: AEKLHLOFLZXLEF-DIULEBGUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.49, ALogP 3.47, HBA 8, HBD 1, PSA 94.54, QED 0.33
Compound (SMILES): CC1C2CC(C/C2=N/NC(=O)c2cccs2)C1(C)C
InChIKey: YRQOWXOKZAQXES-VBKFSLOCSA-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 276.4, ALogP 3.54, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIKey: HYPBSHMDVBZDKD-QCDJPJHBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.42, ALogP 3.42, HBA 6, HBD 0, PSA 71.21, QED 0.44
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: PDGOQJHRISOWIS-CSKARUKUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.35, ALogP 1.88, HBA 9, HBD 1, PSA 124.26, QED 0.49
Compound (SMILES): CCCOc1cccc(C(=O)N/N=C/c2ccoc2)c1
InChIKey: WFIQIKYVCJEIOY-MHWRWJLKSA-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 272.3, ALogP 2.83, HBA 4, HBD 1, PSA 63.83, QED 0.65
Compound (SMILES): Fc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1
InChIKey: LHFWMINOWZHNGG-RGVLZGJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.33, ALogP 4.41, HBA 4, HBD 2, PSA 66.21, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccs1
InChIKey: PLBVPNQFPMJYSL-QGOAFFKASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.84, QED 0.64
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: KINZBXQWHOAPKN-GNVQSUKOSA-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 455.59, ALogP 5.47, HBA 7, HBD 1, PSA 72.17, QED 0.17
Compound (SMILES): O=C(/N=C1\SCC(=O)N1c1ccccc1Cl)c1ccco1
InChIKey: COHPYTDKVWIDFI-PEZBUJJGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.76, ALogP 3.21, HBA 4, HBD 0, PSA 62.88, QED 0.85
Compound (SMILES): COc1cc(/C=N/O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UHJKIECXLPKLFS-OVCLIPMQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.26, ALogP 3.11, HBA 8, HBD 1, PSA 137.33, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)Cn1c(C)nc2ccccc21)c1cccs1
InChIKey: WQVRZCNHDKGNAX-WOJGMQOQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.4, ALogP 2.95, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C(/C)c1cccc([N+](=O)[O-])c1
InChIKey: FRYYUCRGMMZORN-NVNXTCNLSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.31, ALogP 0.95, HBA 6, HBD 2, PSA 126.06, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)c1cccnc1
InChIKey: JQPDZTZGEOVFQB-RDRPBHBLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.5, ALogP 5.24, HBA 5, HBD 1, PSA 76.47, QED 0.34
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: UUZDZFURHMZYQO-QGMBQPNBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.15, ALogP 4.35, HBA 6, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: LZIPXNVTYQCQDR-MMWWNLEXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.47, ALogP 4.17, HBA 6, HBD 1, PSA 52.3, QED 0.66