lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: UIKYCVTWFQKQOZ-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 458.52, ALogP 4.98, HBA 6, HBD 2, PSA 96.81, QED 0.39
Compound (SMILES): Brc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIKey: DSOUPDJOTYNUBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.27, ALogP 4.34, HBA 5, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): O=C1NC(c2ccc3c(c2)OCO3)Nc2ccccc21
InChIKey: OLCOKGUYNHCXJC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 2.27, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIKey: NZBQLTBYPJQBQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.15, HBA 7, HBD 1, PSA 59.51, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIKey: WUTHILHWWWFWPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 3.36, HBA 4, HBD 1, PSA 60.69, QED 0.85
Compound (SMILES): CCCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: FXIYVWXCOHHGFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCCC2)c(C)c1
InChIKey: RRPNXVRDEOEVFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.35, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCOc1ccc(-c2nc(OC)c3ccccc3n2)cc1
InChIKey: YWKHKRITRQRVIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.35, ALogP 4.09, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12
InChIKey: ZHBMMEKUBSEKAJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.37, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): CCOC(=O)C(CC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: VSALABGBVOKDCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.8, ALogP 2.75, HBA 7, HBD 0, PSA 79.01, QED 0.65
Compound (SMILES): N#CCSc1nccc(/C=C/c2ccccc2)n1
InChIKey: WYLMOHICHVYEPF-VOTSOKGWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.33, ALogP 3.26, HBA 4, HBD 0, PSA 49.57, QED 0.62
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32
InChIKey: LAMFLBUXIPOABX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 4.61, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIKey: RHJIBUUROHFRBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.38, ALogP 2.87, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): C=CCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: ZVONLCYLRAUCGY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.29, ALogP 1.85, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1nnn(C)n1
InChIKey: HIAJWYRLLKVHEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.28, ALogP -0.32, HBA 6, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(C3CC3)c2C)c([N+](=O)[O-])n1
InChIKey: CWLNMGRFCSIAFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 3.31, HBA 6, HBD 0, PSA 87.26, QED 0.46
Compound (SMILES): O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: DSNPEKMJHRACQV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.47, ALogP 2.31, HBA 4, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): CCCCSc1nc2c(c(=O)n1CC)SC(C)C2
InChIKey: VYDSILDCDBILRW-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 284.45, ALogP 3.19, HBA 5, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): Cc1cc(OCc2cc(C(=O)NC(C)c3c(C)nn(C)c3C)no2)cc(C)c1Cl
InChIKey: JTBDATBULHSRDC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.91, ALogP 4.37, HBA 6, HBD 1, PSA 82.18, QED 0.64
Compound (SMILES): CCN1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1
InChIKey: XKBVMOCNLCOTPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 318.45, ALogP 2.18, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CC(N)Cc1c[nH]c2cc3c(cc12)OCCO3.Cl
InChIKey: KZPMVKGMBGPDSH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 1.83, HBA 3, HBD 2, PSA 60.27, QED 0.83
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1
InChIKey: IPFAYRWTMSOIPN-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 314.41, ALogP 2.64, HBA 5, HBD 0, PSA 58.98, QED 0.81
Compound (SMILES): CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)CC1CCCO1
InChIKey: NEBHBDHHFXNGQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.84, ALogP 3.78, HBA 5, HBD 0, PSA 51.39, QED 0.77
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cccs1
InChIKey: IWDKGEKOMBBJIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.3, ALogP 1.67, HBA 7, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)cc1OC
InChIKey: GUFOJQFEXNFJTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.83, ALogP 2.96, HBA 8, HBD 2, PSA 125.38, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1cccs1
InChIKey: ZVSUCEDIYKLJFH-DHDCSXOGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.4, ALogP 3.02, HBA 5, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)N2CCC3(CC2)OCCO3)C1
InChIKey: YSKNYAFXEGWVIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.42, ALogP 0.02, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): C=CCNC(=S)NNC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChIKey: KXBKBDPNGMITFU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.67, ALogP 2.71, HBA 3, HBD 3, PSA 62.39, QED 0.42
Compound (SMILES): Cc1ccc(/C=C2/SC(=O)NC2=S)o1
InChIKey: RFQYZZVWLNKDCK-QPJJXVBHSA-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 225.29, ALogP 2.71, HBA 4, HBD 1, PSA 42.24, QED 0.59
Compound (SMILES): CC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1
InChIKey: VVSIWXOUQGWQBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.64, ALogP 4.37, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(OCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GKYDZYBPKJCUSC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.92, ALogP 3.36, HBA 5, HBD 0, PSA 72.91, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)ccc1OC
InChIKey: ZVEZJBHJHZVBPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.34, ALogP 1.96, HBA 7, HBD 1, PSA 103.8, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)nc1
InChIKey: GVKPTFNFTYYQMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.3, ALogP 2.12, HBA 8, HBD 0, PSA 99.63, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1
InChIKey: IHZKSLHMVOYCQW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 386.43, ALogP 2.59, HBA 6, HBD 1, PSA 98.5, QED 0.67
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2)n2c(nc3ccccc32)N1
InChIKey: FLPFDJSSMKHRMH-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 297.75, ALogP 2.98, HBA 5, HBD 2, PSA 68.23, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIKey: WUCOEZFSEHZONE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.5, ALogP 2.37, HBA 10, HBD 1, PSA 138.37, QED 0.44
Compound (SMILES): C/C=C/Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: UFEBCZQYCHFGTD-SNAWJCMRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.4, ALogP 1.64, HBA 6, HBD 1, PSA 75.92, QED 0.72
Compound (SMILES): COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1
InChIKey: HZTVALKRHCQYKV-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 432.48, ALogP 2.79, HBA 6, HBD 1, PSA 93.53, QED 0.65
Compound (SMILES): CN(C)c1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIKey: FXWAORWTZYSEBU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.89, ALogP 4.37, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: JIGXLRHELFYWRJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.55, ALogP 4.76, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccoc2)CC1
InChIKey: MFMOVOSXJBNDSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.46, ALogP 4.09, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CN(C)CCCNc1ncnc2sc(-c3ccccc3)cc12.O=C(O)C(=O)O
InChIKey: UTCJGHTVVLCQTL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.44, ALogP 3.72, HBA 5, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1C
InChIKey: XMRGTCFNMBVSFI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.4, ALogP 1.84, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)cc([N+](=O)[O-])c1
InChIKey: AGDDRJOVEWEYPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.38, ALogP 2.68, HBA 8, HBD 1, PSA 124.32, QED 0.47
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCC1
InChIKey: NWTCZMZAZWCORC-KAMYIIQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 11175 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.92, ALogP 3.55, HBA 4, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: CLMVIZGECYJGDX-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.33, ALogP 4.25, HBA 5, HBD 1, PSA 76.18, QED 0.73
Compound (SMILES): c1ccc2c(c1)Nc1ccncc1S2
InChIKey: JAALLZGVBSLANN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.27, ALogP 3.29, HBA 3, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): CCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21
InChIKey: UDSOFZDXCNQLQP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.53, ALogP 3.1, HBA 5, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): CC1(C)NC(=O)N(CCOc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: MSAVKMYHBCLMAF-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 340.38, ALogP 3.19, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccco3)n2)cc1
InChIKey: UCXRYSYMEGEUDL-ATVHPVEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.44, ALogP 5.81, HBA 4, HBD 0, PSA 49.82, QED 0.53
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: ZOIJGMFYKLHEBY-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 277.32, ALogP 2.37, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
InChIKey: CYACSVTUZYCJOP-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.4, ALogP 1.96, HBA 6, HBD 0, PSA 121.14, QED 0.42
Compound (SMILES): COCCCN=C(S)NN=C(S)Nc1ccc(OC)cc1
InChIKey: GVXYVYPNNQDNOB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.46, ALogP 2.22, HBA 4, HBD 4, PSA 67.24, QED 0.2
Compound (SMILES): CC(Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)c1ccccc1
InChIKey: LWRVPLVNFMWCJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.46, ALogP 4.4, HBA 6, HBD 0, PSA 65.1, QED 0.28
Compound (SMILES): CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIKey: BLRJOMDRLDMTNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.46, ALogP 2.65, HBA 7, HBD 1, PSA 105.67, QED 0.65
Compound (SMILES): CCc1ccccc1N=C(S)N1N=CCC1c1ccccc1
InChIKey: TVFBYQKJTSMSMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.44, ALogP 4.6, HBA 2, HBD 1, PSA 27.96, QED 0.5
Compound (SMILES): COc1cc2nc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)nc(O)c2cc1OC
InChIKey: BLFCCLJDDHSWTP-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 485.58, ALogP 4.5, HBA 7, HBD 2, PSA 87.94, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1cccc(C)c1
InChIKey: YDMPHGWEZLLAHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.89, ALogP 5.07, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1
InChIKey: MTHWZCUSVZVBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.35, ALogP 4.68, HBA 4, HBD 0, PSA 56.51, QED 0.51
Compound (SMILES): Cc1nn(C)cc1C1Nc2ccccc2C(=O)N1O
InChIKey: MMVRFYXAPFEVTA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.28, ALogP 1.68, HBA 5, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): CCCCNC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: XYGXNTDIDPHTNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 2.65, HBA 6, HBD 1, PSA 55.21, QED 0.87
Compound (SMILES): CCN=C(S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: JSCCPKMIHIFMSB-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 279.43, ALogP 3.46, HBA 3, HBD 2, PSA 48.18, QED 0.49
Compound (SMILES): Cn1cnnc1Sc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YSURLRSFGQWHJH-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 473.56, ALogP 4.83, HBA 7, HBD 1, PSA 102.95, QED 0.28
Compound (SMILES): COC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: RTVQIILSEFKREF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  105.3 nM (pChEMBL 6.978000164031982)
Descriptors: MW 383.45, ALogP 2.63, HBA 6, HBD 1, PSA 63.27, QED 0.86
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21
InChIKey: WCBLKPCEPNLHOX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.47, ALogP 3.86, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: FEFPMQDHAPTSSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIKey: VEZJRJGLFIXQHG-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 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): CSc1nc2ccccc2n1Cc1cccc(F)c1
InChIKey: JUCTXPBOCGKHCE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1onc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1[N+](=O)[O-]
InChIKey: OULSCIDUGUMQRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.33, ALogP 1.94, HBA 8, HBD 1, PSA 125.2, QED 0.56
Compound (SMILES): Cc1cc2c(C)ccc(C)c2nc1SCC(=O)c1cccs1
InChIKey: CQTDPCRYVQLBCA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 327.47, ALogP 5.2, HBA 4, HBD 0, PSA 29.96, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIKey: SUENRLSWGAOSAX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.32, ALogP 2.16, HBA 7, HBD 1, PSA 117, QED 0.44
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)N1CCCC1
InChIKey: ROWKHRWNMQPEIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.38, ALogP 2.48, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: QIOIROGUXYVJQS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.29, ALogP 5.8, HBA 5, HBD 1, PSA 69.29, QED 0.38
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: YRKOLCUABJBOOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 2.8, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1
InChIKey: CZJQJWVSLXARKM-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 505.62, ALogP 3.14, HBA 6, HBD 1, PSA 117, QED 0.43
Compound (SMILES): Cc1ccc(-n2ncc3c2ncn2c(C)nnc32)cc1C
InChIKey: RTPZQAQLMZEROC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.32, ALogP 2.39, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): C=CC[N+](C)(C)CCCNC(=O)C=NO.[I-]
InChIKey: XPBRNQLJZZBFIV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.29, ALogP 0.22, HBA 3, HBD 2, PSA 61.69, QED 0.16
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NCc1cccs1
InChIKey: MKXQOEZLDLHNJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.44, ALogP 1.86, HBA 9, HBD 1, PSA 91.16, QED 0.66
Compound (SMILES): Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1
InChIKey: JXDXGMHMDHIKCO-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 293.12, ALogP 4.28, HBA 4, HBD 2, PSA 65.18, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc2c(c1)OCO2
InChIKey: WMJAFSBBJWUWDE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.45, ALogP 3.18, HBA 8, HBD 0, PSA 75.47, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)n1cnnc1SC/C=C/c1ccccc1
InChIKey: MYVJOINBZKGSRB-MZXMXVKLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.44, ALogP 4.44, HBA 5, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)n(C)c3nc12
InChIKey: IDSISCFUMKTLTR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 1.47, HBA 7, HBD 0, PSA 78.07, QED 0.64
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QHORVLKSGCSXOI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.39, ALogP 3.3, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cnn(Cc2c(Cl)cccc2Cl)c1
InChIKey: DXAFGAUCVQWGFJ-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 410.69, ALogP 4.91, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CCOc1ccc(C(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIKey: RZMKKRDAHWZGHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.43, ALogP 3.26, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: YMLMYXBVDNYSSC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.53, ALogP 2.67, HBA 5, HBD 2, PSA 120.85, QED 0.72
Compound (SMILES): CCOCCCNC(=O)c1ccc(OC)cc1
InChIKey: IJIISFSVGOJCAM-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 237.3, ALogP 1.85, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1cccc(F)c1
InChIKey: QXKXBABVPWCGJB-UHFFFAOYSA-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 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.33, ALogP 3.51, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): N#CCSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIKey: NGINCXHPSKIZEE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.21, ALogP 4.13, HBA 5, HBD 0, PSA 49.57, QED 0.63
Compound (SMILES): CSc1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O
InChIKey: WSQMMRDVPLNQRB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.47, ALogP 3.06, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC
InChIKey: LGSFVJYMAYAFSZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.46, ALogP 3.57, HBA 8, HBD 2, PSA 90.3, QED 0.57
Compound (SMILES): CC1(C)CC2(C)OC(=N)C1(C#N)C2(C#N)C#N
InChIKey: PERGIMFAIDAJHC-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 228.25, ALogP 1.73, HBA 5, HBD 1, PSA 104.45, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(Br)o1
InChIKey: CTPSYHDXBHYTQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.12, ALogP 3.3, HBA 3, HBD 1, PSA 51.47, QED 0.95
Compound (SMILES): CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1Cc1ccccc1
InChIKey: MNGXUGSTRXRLNI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.39, ALogP 2.68, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)o1
InChIKey: QDEMGFNGDDTOMZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.4, ALogP 3.84, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CC(=O)N1CCC(N(CCN2CCOCC2)C(S)=Nc2ccc(C)cc2)CC1
InChIKey: VGOJUGXYQAJSQC-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 404.58, ALogP 2.56, HBA 4, HBD 1, PSA 48.38, QED 0.47