lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(SC2CC(=O)N(c3ccccc3)C2=O)n1
InChIKey: GAWJDJNLERXJPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 1.54, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O
InChIKey: ZSFMSUWWPRADCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.44, ALogP 2.54, HBA 6, HBD 2, PSA 102.42, QED 0.58
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)Nc1cc(Cl)ccc1OC
InChIKey: FHOVPZFSNBDBDO-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 479.99, ALogP 5.62, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: OPTBPKRSVKRKJA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 3.95, HBA 5, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1
InChIKey: CFMNEJRKNNRMCS-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 465.53, ALogP 4.89, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2
InChIKey: YUWPKVUMFBGRCN-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 486.62, ALogP 3.8, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): Cc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1
InChIKey: BVZKSIRDOHPDJA-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 272.35, ALogP 3.47, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: KXTAKLZHRDBUDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)cc1
InChIKey: GAZDBNPBLLHBAX-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.38, ALogP 1.17, HBA 7, HBD 2, PSA 86.38, QED 0.84
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIKey: VFUJNEVQBJIRAI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1
InChIKey: IZSSQPWQOUZBIK-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.36, ALogP 1.46, HBA 4, HBD 1, PSA 79.62, QED 0.91
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: NWLFBAVHHJECNF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.6, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)c1
InChIKey: IVLOKCGVDMMOEU-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.47, ALogP 4.43, HBA 6, HBD 1, PSA 86.63, QED 0.45
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12
InChIKey: QBDITWLHNKRUIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 2.7, HBA 4, HBD 3, PSA 99.75, QED 0.39
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1
InChIKey: NPJNWBMWFNQAQG-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.51, ALogP 3.11, HBA 8, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): Cc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1
InChIKey: XELSQRYVFXHJRX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 437.45, ALogP 3.69, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1OC
InChIKey: BVVSZKTZGRGPHN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.45, ALogP 5.02, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O
InChIKey: CFIFHCJRFDSPCE-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1075.01 nM (pChEMBL 5.968999862670898)
Descriptors: MW 233.31, ALogP 2.12, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1C
InChIKey: NBFIEFDNWGLYCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.47, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.41
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c(O)c1
InChIKey: VVTKYALFFMBBNO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.39, ALogP 5.49, HBA 3, HBD 1, PSA 44.95, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1
InChIKey: JLLCHARGIPYMIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.72, ALogP 2.49, HBA 6, HBD 1, PSA 77.73, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIKey: LFXITBYHUZPSBG-BOPFTXTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3cccc(Cl)c3)sc(C(=O)c3ccccc3)c2N)cc1
InChIKey: DOZJIXXDXQNBCC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.01, ALogP 5.8, HBA 7, HBD 2, PSA 98.49, QED 0.31
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1C
InChIKey: LAKXIMYBMZAEKY-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 339.77, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(F)cc1
InChIKey: UXUHQAOTOGRSCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.35, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2
InChIKey: ZQPGVNGOSNPLPX-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.32, ALogP 2.38, HBA 3, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): CCN1C(=O)CSc2ccc(C(=O)NC3CCCCC3)cc21
InChIKey: QOSFXQLOPHHNRI-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 318.44, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1OC.[Br-]
InChIKey: DEUWPFSSHSGZHT-UHFFFAOYSA-M
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 357.46, ALogP 2.61, HBA 5, HBD 1, PSA 44.94, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: WNVXVNNEPBOOBI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.26, ALogP 2.4, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(OC)c(OC)c2)cc1
InChIKey: QECXMGGRKVREFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.46, ALogP 3.01, HBA 7, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: KJVDAMNXWOGNQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.31, ALogP 1.86, HBA 5, HBD 1, PSA 81.16, QED 0.75
Compound (SMILES): COC(=O)Cn1c2ccccc2c2nc3ccccc3nc21
InChIKey: UPBZCLFBTNROBT-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.31, ALogP 2.91, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: QYEIHXSMZPIWRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.91, ALogP 3.23, HBA 6, HBD 1, PSA 105.92, QED 0.52
Compound (SMILES): CC(C)CCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIKey: AENCDZDJPRBTJL-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.56, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: GFOQPIMADNTODH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.52, ALogP 4.27, HBA 4, HBD 1, PSA 54.56, QED 0.76
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: JJXIILZJBJAPRX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.91, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.[Cl-]
InChIKey: WDFKGBDDXJHABK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.73, ALogP 3.59, HBA 1, HBD 1, PSA 32.98, QED 0.86
Compound (SMILES): COCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: XIVOGMYHBGHIFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 489.35, ALogP 2.37, HBA 8, HBD 1, PSA 106.52, QED 0.43
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1
InChIKey: PICQJBOOFRTSJY-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 434.52, ALogP 3.17, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccs1
InChIKey: ZANGHXQXNSPHAL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.95, ALogP 2.37, HBA 5, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): OCCN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: MWAXEFQJTGRBLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.45, ALogP 2.47, HBA 6, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CSc1ccc(CNc2cccc3ccccc23)cc1
InChIKey: PNKRIBLRABUUOP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.41, ALogP 5.17, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IDWPMAWYDWLURP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.84, ALogP 2.09, HBA 5, HBD 0, PSA 80.06, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1
InChIKey: OHCNDMOAEDGSPK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.62, ALogP 4.55, HBA 6, HBD 1, PSA 82.61, QED 0.45
Compound (SMILES): Cc1ncc(CO)c2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc12
InChIKey: LPJDSTWTFZZNSQ-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 349.34, ALogP 1.96, HBA 6, HBD 1, PSA 97.47, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc(O)ccc4c3)C2)cc1
InChIKey: FRJFIFONRJDBML-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 3.38, HBA 6, HBD 2, PSA 108.83, QED 0.59
Compound (SMILES): NC(=NOC(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: FHDPJDNVDXMBQF-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 291.31, ALogP 2.34, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccccc3)c3ccccc3C2=O)cc1
InChIKey: XFEMODWEARYLJZ-JCMHNJIXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.44, ALogP 4.33, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCOCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: TVJDBXQFMCZQDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.55, ALogP 2.69, HBA 7, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): COc1cc2nc(SCC(N)=O)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIKey: NBIPPXRCMZJGQY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.5, ALogP 2.88, HBA 7, HBD 1, PSA 96.44, QED 0.41
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)C3=COCCO3)n2)cc1
InChIKey: QLSWRRLGBZUODH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.39, ALogP 2.19, HBA 8, HBD 1, PSA 95.98, QED 0.77
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccc(C)c(C)c2)N1
InChIKey: IESZLNMUODLFMA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.9, ALogP 4.83, HBA 3, HBD 2, PSA 27.63, QED 0.78
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: AWAHPMJKGXMYNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 3.21, HBA 6, HBD 0, PSA 89.71, QED 0.73
Compound (SMILES): c1ccc(-c2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIKey: KMFIACHVJUAGQB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.49, ALogP 5.21, HBA 7, HBD 0, PSA 51.81, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: HLFBKRVBTHWJPL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.59, ALogP 2.39, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12
InChIKey: VFGICKXXOMHSPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.32, ALogP 2.73, HBA 6, HBD 2, PSA 117.82, QED 0.58
Compound (SMILES): CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1
InChIKey: PXGYEKSNRORNSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.56, ALogP 3.64, HBA 6, HBD 2, PSA 113.77, QED 0.45
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccccc3)n2C)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: VVKVKNNORNWHMH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.42, ALogP 3.73, HBA 6, HBD 1, PSA 57.54, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)N=C(c1cccs1)N=C(c1ccc(F)cc1)N2
InChIKey: KCAZCNBDPAHSOP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.43, ALogP 5.4, HBA 4, HBD 1, PSA 36.75, QED 0.68
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)Nc1cccc(Cl)c1)OCCO2
InChIKey: KULJSSGIPCTNCG-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.77, ALogP 3.96, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C(C)c1ccccc1
InChIKey: FISRFJVSHHXVDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.58, ALogP 5.38, HBA 6, HBD 1, PSA 93.95, QED 0.35
Compound (SMILES): CCSc1n[nH]c2nc3nc4c(C)cccc4c-3nn12
InChIKey: KZZJOPJMJGAMBJ-UHFFFAOYSA-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 284.35, ALogP 2.53, HBA 6, HBD 1, PSA 71.76, QED 0.57
Compound (SMILES): COc1cc2cc(CN(CCc3cccc(C)c3)C(S)=NCCCN3CCOCC3)c(O)nc2cc1OC
InChIKey: FTVZHURJKBLCBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 538.71, ALogP 4.32, HBA 7, HBD 2, PSA 79.65, QED 0.16
Compound (SMILES): Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: SDQZYFBFBXQUTC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.56, ALogP 2.7, HBA 5, HBD 1, PSA 82.08, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1
InChIKey: SOQQRPCGIHRQQC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.35, ALogP 3.22, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: OVGDVQQRNWPDHJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.91, ALogP 3.23, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4ccccc4)CC3)c(C)oc2cc1Br
InChIKey: KQIYRTRYFJCLHP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 429.31, ALogP 4.47, HBA 4, HBD 0, PSA 45.92, QED 0.62
Compound (SMILES): Cl.O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)s1)c1cccnc1
InChIKey: VQZUOHSLOMJWLU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.49, ALogP 1.71, HBA 9, HBD 2, PSA 136.58, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(S)=Nc1cccc(F)c1
InChIKey: OTLHYELZDFCUIS-UHFFFAOYSA-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 = 44369.14 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.54, ALogP 5.67, HBA 2, HBD 2, PSA 44.28, QED 0.24
Compound (SMILES): CCC(=O)NCCc1cc2ccc(C)c(C)c2nc1O
InChIKey: KIHQJYKYSWYIEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.35, ALogP 2.63, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNc1ccccc1
InChIKey: KOGLPYMWSLRVMN-XNTDXEJSSA-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 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 354.34, ALogP 1.9, HBA 5, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: YTVGJAYLAJNQLS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.53, ALogP 2.17, HBA 7, HBD 2, PSA 111.43, QED 0.38
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(SCCN)C2=O)cc1
InChIKey: VPWCXRAISGZQMU-UHFFFAOYSA-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 308.36, ALogP 0.8, HBA 6, HBD 1, PSA 89.7, QED 0.64
Compound (SMILES): CC(=O)c1ccc(OC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIKey: ZNGWJHUQJWXTOG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.62, ALogP 3.99, HBA 4, HBD 1, PSA 68.54, QED 0.49
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1
InChIKey: SFJQHCIGMFBGNQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.38, ALogP 5.72, HBA 4, HBD 2, PSA 102.3, QED 0.46
Compound (SMILES): CC(CN1CCOCC1)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: UBHIXSIKGGZION-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.48, ALogP 2.21, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2
InChIKey: GJGIORQFSOWFRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.6, ALogP 4.35, HBA 5, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): c1ccc(-c2ncnc3cc4n(c23)CCC4)cc1
InChIKey: MQMHUHBKPVPFLO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.29, ALogP 3.04, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIKey: IBHPECLFOCVGAS-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 531.59, ALogP 6.26, HBA 7, HBD 1, PSA 113.06, QED 0.15
Compound (SMILES): CSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4
InChIKey: OPMZMHKNOBTZHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.62, ALogP 6.14, HBA 8, HBD 1, PSA 73.07, QED 0.29
Compound (SMILES): Cc1ccc(CS/C(Nc2ccccc2C)=C(\C#N)C(=O)NCc2ccco2)c(C)c1
InChIKey: ZZDXNMPFRBYBTB-YYDJUVGSSA-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 431.56, ALogP 5.6, HBA 5, HBD 2, PSA 78.06, QED 0.36
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(C)nc2)on1
InChIKey: YZXOSUCMHURRLO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 367.45, ALogP 4.08, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: IGGHEPUZZLYQLJ-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.5, ALogP 4.53, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12.Cl
InChIKey: PYJBJMIBANAOFJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FAIIOPHMLRPYQL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.36, ALogP 4.24, HBA 6, HBD 1, PSA 90.02, QED 0.46
Compound (SMILES): CCN=C(S)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SPIZDPODPAQGRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.82, ALogP 4.85, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccccn2)ccc1F
InChIKey: PJUNJQAGCGMRAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.03, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N
InChIKey: MCVRPCMOTQNFQJ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 1.36, HBA 8, HBD 1, PSA 102.34, QED 0.44
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1Cl
InChIKey: FGKRLDGPWGWRFC-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 407.68, ALogP 5.11, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3C2c2cccs2)cc1
InChIKey: HHXYDRXUGUMNEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.52, ALogP 5.3, HBA 5, HBD 1, PSA 67.45, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCCCCC1
InChIKey: QGQVDYFINUVEQS-UHFFFAOYSA-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 372.45, ALogP 4.15, HBA 6, HBD 0, PSA 76.55, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C)sc1N=C(S)Nc1ccccc1
InChIKey: ATSKIOFXXKMJBH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.44, ALogP 4.26, HBA 4, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): COCCCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: LHQYCQDZNRAULQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.5, ALogP 4.41, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21
InChIKey: HDEGSXWTRKISJV-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.6, ALogP 3.97, HBA 8, HBD 2, PSA 98.14, QED 0.35