lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)C[S+]([O-])C2
InChIKey: JTYBQPUFSAFEGN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.39, ALogP 2.21, HBA 4, HBD 1, PSA 69.98, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1
InChIKey: UHLNJOPKVUCCER-RIYZIHGNSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.37, ALogP 2.87, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COC(=O)CC1C(=O)NC(C)=C1C(=O)OC
InChIKey: NPYQVGIAZWLWAH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.22, ALogP -0.26, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)Cc1ccc(F)cc1
InChIKey: ATMOOYVTESBYOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCc2ccccc21
InChIKey: HIJTXZRRYMFKRC-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.35, ALogP 1.67, HBA 3, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HVJZVJUGHTZBRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.38, ALogP 1.34, HBA 8, HBD 1, PSA 124.27, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIKey: NWLVTXLVLWNRTI-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 332.31, ALogP 2.66, HBA 7, HBD 0, PSA 72.45, QED 0.62
Compound (SMILES): CC(C)NC(=O)NC(=O)COC(=O)CCOc1ccccc1
InChIKey: XUPXDBMYWKFNHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.33, ALogP 1.23, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)CCCc2ccccc2)c1
InChIKey: HRVKEYMNMMLMRU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 3.39, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCN(CC)C(=O)OCc1c(-c2ccccc2)ncc2ccccc12
InChIKey: BMHXNPIXNYEZHS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.42, ALogP 4.88, HBA 3, HBD 0, PSA 42.43, QED 0.67
Compound (SMILES): COC(=O)CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCCC2
InChIKey: XNEVUSHCDHAFEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.43, ALogP 3.47, HBA 6, HBD 1, PSA 83.21, QED 0.67
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: YBDJHYDRUXMJBL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.28, ALogP 3.35, HBA 3, HBD 3, PSA 90.54, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN=C(S)Nc1cccc(F)c1
InChIKey: HQBBVEAGBIKPPL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.37, ALogP 4.47, HBA 6, HBD 3, PSA 122.7, QED 0.11
Compound (SMILES): COc1ccc(N(Cc2cc3ccc(C)cc3nc2O)S(=O)(=O)c2ccccc2)cc1
InChIKey: ATYMFIFVJFKAGR-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 434.52, ALogP 4.65, HBA 5, HBD 1, PSA 79.73, QED 0.48
Compound (SMILES): Cc1ccc(NC(=S)N2CCCC2)cc1Cl
InChIKey: ZFRURDKHDSUGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.79, ALogP 3.44, HBA 1, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(S)=NC(C)(C)CC1C
InChIKey: YFNJNABPUXFBSX-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 305.45, ALogP 3.09, HBA 3, HBD 2, PSA 44.7, QED 0.84
Compound (SMILES): c1ccc2[nH]c(NC3=NCCC3)nc2c1
InChIKey: XUONEJZJTMHYNC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 200.24, ALogP 2.17, HBA 3, HBD 2, PSA 53.07, QED 0.74
Compound (SMILES): CCOC(=O)/C=C/c1ccc2oc3ccccc3c(=O)c2c1
InChIKey: KOYNZEQCHCSYBP-CSKARUKUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 3.52, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)cc1
InChIKey: ODGWZKOQOZSKFX-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 401.47, ALogP 3.04, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CNC1=NN=C(c2cc(C)n(-c3ccc(Cl)cc3)c2C)CS1
InChIKey: GKGQQMGABWPFEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.86, ALogP 3.77, HBA 5, HBD 1, PSA 41.68, QED 0.91
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: NMRHRMJLGGSDRW-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 434.45, ALogP 3.57, HBA 7, HBD 4, PSA 133.35, QED 0.27
Compound (SMILES): COc1ccccc1N(C(=O)CCCl)C(C#N)c1ccccc1
InChIKey: VEQLLCVIXHXZFT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.8, ALogP 3.92, HBA 3, HBD 0, PSA 53.33, QED 0.76
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1
InChIKey: VZOBEMZKLQZTSU-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 302.37, ALogP 2.62, HBA 4, HBD 1, PSA 66.61, QED 0.64
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12
InChIKey: XLEPOTOCCJOKFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.49, ALogP 2.32, HBA 7, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): CC(C)(C)c1csc(Sc2ncccc2[N+](=O)[O-])n1
InChIKey: QQAAFKMJAMELND-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.39, ALogP 3.9, HBA 6, HBD 0, PSA 68.92, QED 0.63
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3193 nM (pChEMBL 5.495999813079834)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21
InChIKey: MHBALAIGKBPJPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.15, ALogP 4.07, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cl.O=C(c1ccco1)N(CCCN1CCOCC1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RWLUWTMZLIXHOH-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 415.49, ALogP 3.91, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1COc2ccccc2O1
InChIKey: XQZXIXWNLSMLER-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 377.43, ALogP 3.84, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): CCOC(=O)C1C(C(=O)NN)C1C(=O)Nc1ccccc1
InChIKey: AVIACSDETLXKIL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.31, ALogP 0.04, HBA 5, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): O=C(CCCC(=O)N1CCCc2ccccc21)N1CCCc2ccccc21
InChIKey: JJRTVRMSNXOLIT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 362.47, ALogP 4.12, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CCCCCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O
InChIKey: LDCPGBQJSFPTKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.5, ALogP 1, HBA 11, HBD 1, PSA 148.28, QED 0.28
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=NCCO)=C1O
InChIKey: IRBGQOUNIAQKQW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 315.33, ALogP 2.3, HBA 6, HBD 2, PSA 92.26, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: NLBVXSWWQLHOSD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 5.36, HBA 3, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1
InChIKey: UDYNXPSETJWNEU-XKZIYDEJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.36, ALogP 4.24, HBA 3, HBD 1, PSA 62.02, QED 0.45
Compound (SMILES): O=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIKey: OXCANWVRLOKZDW-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.76, ALogP 4.44, HBA 2, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12
InChIKey: RCAUBCUODPQDRV-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 402.46, ALogP 2.15, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): Cc1ccccc1/C=C\C1=NCCN1
InChIKey: GFIPROCAVXFHHK-SREVYHEPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 186.26, ALogP 2.01, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Cc1nnsc1C(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: DVINLIHXGUSZAB-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 389.5, ALogP 2.41, HBA 6, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: IMQLJHIBYUNQRP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.28, ALogP 0.25, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CN1CC(=O)N2C(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: ZNANMCXUAVZKKP-DIMJTDRSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 390.4, ALogP 2.39, HBA 4, HBD 1, PSA 99.55, QED 0.54
Compound (SMILES): CCCOc1ccc(Cc2c(O)nc(SC)nc2O)cc1C
InChIKey: MFHNFKIOQGPREH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.41, ALogP 3.3, HBA 6, HBD 2, PSA 75.47, QED 0.63
Compound (SMILES): COc1ccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)cc1
InChIKey: GZXJKANMBOUTNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.74
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-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 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1nnc(-c2ccncc2)o1
InChIKey: BEHPDWUBHLTQQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.69, ALogP 3.02, HBA 5, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)S(C)(=O)=O)cc1C
InChIKey: VCIHXZPEHPYREG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.64, ALogP 4.32, HBA 6, HBD 1, PSA 93.41, QED 0.39
Compound (SMILES): CCOC(=O)NC(N(O)c1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIKey: GGHPUKQPXKBPOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.04, ALogP 3.98, HBA 4, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: GDQUYLSQJCEUFG-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 574.44, ALogP 4.7, HBA 6, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): CC1CCCCN1c1nnc(NC(=O)Nc2ccccc2F)s1
InChIKey: FYKKDPIOSDARNS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 3.7, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): CC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: AJAHXBHUQRMZKI-XDJHFCHBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.43, ALogP 4.83, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN(C(S)=NCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIKey: MOCJBDPJFQWJBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.53, ALogP 3.33, HBA 3, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1
InChIKey: QWWARMPAKBZUOU-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 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1
InChIKey: OOPNMIIMROVSSZ-QCIUGURRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.55, ALogP 4.19, HBA 8, HBD 1, PSA 105.8, QED 0.42
Compound (SMILES): CC(=O)c1cc(OC(=O)N2CCOCC2)ccc1OC(=O)N1CCOCC1
InChIKey: ZGTSAOWNUIXBPK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 1.55, HBA 7, HBD 0, PSA 94.61, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CCSc1ccc(C)cc1
InChIKey: LNPLXFLXNPGYHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.41, ALogP 4.12, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccco1)c1ccco1
InChIKey: USVZWKCEDSGKSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.34, ALogP 3.65, HBA 5, HBD 1, PSA 83.89, QED 0.71
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(OCC)c3ncccc23)cc1
InChIKey: YVEXSTSHIAENSU-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 372.45, ALogP 3.83, HBA 5, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): O=C(NCc1ccncc1)c1nc(-c2cccs2)no1
InChIKey: JRENXWNJXHOVSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.32, ALogP 2.12, HBA 6, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): COc1ccc2c(CNC3CCCCCC3)c(C(=O)O)n(Cc3cccc(F)c3)c2c1
InChIKey: CKIVTIKJTHZOHW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.52, ALogP 5.35, HBA 4, HBD 2, PSA 63.49, QED 0.5
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: MOJPRUBTEBCBHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.41, ALogP 4.93, HBA 7, HBD 2, PSA 107.4, QED 0.21
Compound (SMILES): CCOC(=O)CCNC(=O)CNC(=O)OCc1ccccc1
InChIKey: UMYQBCGGCPOJST-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.33, ALogP 0.98, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N
InChIKey: PLBJNJAKRQGYSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.38, ALogP 1.99, HBA 8, HBD 2, PSA 108.2, QED 0.52
Compound (SMILES): Cl.Nc1ncnc2sc3c(c12)CCNC3
InChIKey: QWJDBSQNHLVXGS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 206.27, ALogP 0.92, HBA 5, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C2COC(=O)C2=N)cc1
InChIKey: UKMMDHOUQIUQKG-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 357.8, ALogP 3.95, HBA 4, HBD 3, PSA 91.28, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ncccn3)n2)c1
InChIKey: LIJAMBPGZLWSNA-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 311.37, ALogP 3.3, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccc2C)cc1
InChIKey: HUZDRDXSBKFDPV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.41, ALogP 3.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1
InChIKey: KZFDZCIQEBDPCT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.91, ALogP 3.92, HBA 6, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: WSTYMFXGRCOWBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 3.8, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)n1nc(-c2ccco2)nc1NCc1cccs1
InChIKey: VRGBZULYJOZIMV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.43, ALogP 4.21, HBA 7, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C
InChIKey: IRJDEFVEKZYZIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)NCc4ccc(C)cc4)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: LQXPHDHQGCRLFI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.58, ALogP 6.22, HBA 5, HBD 1, PSA 73.34, QED 0.29
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIKey: XFZPLDRMRZGQKD-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 280.28, ALogP 3.05, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(=O)n(Cc4cccnc4)ccc3nc2C)cc1F
InChIKey: IDHBTOJZPQODOO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.43, ALogP 3.85, HBA 5, HBD 1, PSA 76.88, QED 0.56
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIKey: RIPHDHWMTNAYTM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.42, ALogP 2.91, HBA 6, HBD 0, PSA 76.13, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIKey: CMXRLJBAEHOOAC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 370.46, ALogP 3.14, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIKey: HXBJIGYKYDLFGM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 330.41, ALogP 3.39, HBA 4, HBD 2, PSA 78.76, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)c2-n2cccc2)cc1
InChIKey: OTDKOZWHSJTTLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.62, ALogP 4.36, HBA 6, HBD 1, PSA 58.33, QED 0.37
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)o2)c1C
InChIKey: ULGASYYPDLZWCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.38, ALogP 3.45, HBA 7, HBD 1, PSA 101.99, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cc1
InChIKey: PRJYERIEOZIHSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.49, ALogP 3.04, HBA 5, HBD 1, PSA 87.66, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC2CCCN(c3ccc(C(F)(F)F)cn3)C2)cn1
InChIKey: DAFHUHGOZREBCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.37, ALogP 3.2, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): COC(=O)Cn1nnc(-c2cccc(OC)c2)n1
InChIKey: GRVOSJGLENUJAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.24, ALogP 0.52, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc(Nc2cccc(C(F)(F)F)c2)nn1
InChIKey: KSVOVZKHJLRDFP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 345.32, ALogP 4.91, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)N2CCC(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)no3)CC2)c1
InChIKey: UQJOASSIWXUEKT-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 496.59, ALogP 3.09, HBA 7, HBD 0, PSA 105.84, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccccc2)on1
InChIKey: MMPBSJHQGDKTRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 3.57, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): C/C(NCCc1c[nH]c2ccccc12)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: RVGXHVROOQKNQY-HMMYKYKNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 2.85, HBA 4, HBD 3, PSA 94.3, QED 0.44
Compound (SMILES): C=CCN(CC=C)Cc1c(C)nc2c(C)c(C)ccc2c1O
InChIKey: PDTAZOCERJJOKM-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 296.41, ALogP 4.04, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)no1
InChIKey: OHYWVAKXVLAQRM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.41, ALogP 2.84, HBA 8, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: QMIVUDOFLMLOIR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.46, ALogP 5.08, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C2CC2C)c(Cl)c1
InChIKey: ZNONMCQQXGJVEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.7, ALogP 3.24, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)N1CCCC1
InChIKey: GMUJCCQHMRCMCI-CSKARUKUSA-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 285.32, ALogP 3.72, HBA 2, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1
InChIKey: LANJUGQIVXWXNW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.48, ALogP -0.11, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): Cc1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O
InChIKey: QXAKKXJZTTVOIK-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 412.29, ALogP 2.35, HBA 8, HBD 1, PSA 89.25, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIKey: RTQAZRONXCFDDO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.73, ALogP 4.05, HBA 3, HBD 1, PSA 55.4, QED 0.68