lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccccn1
InChIKey: RNKHLPWDFAPYQN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.52, ALogP 3.61, HBA 6, HBD 0, PSA 63.91, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1(Nc3c-2c(-c2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIKey: BIRKNZFOCYENDR-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 500.56, ALogP 5.84, HBA 6, HBD 2, PSA 77.41, QED 0.32
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccn2)c1C
InChIKey: XIMSMJVZSMSRPR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.35, ALogP 2.13, HBA 4, HBD 2, PSA 84.08, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)N2CCOCC2)n1C
InChIKey: RRXQEVRBXBKLRX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.33, ALogP 0.07, HBA 6, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCCCC1
InChIKey: NXQXHDRNBODHHT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.48, ALogP 3.46, HBA 5, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1
InChIKey: RQZZDKRLSZFNAC-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 459.89, ALogP 3.35, HBA 7, HBD 2, PSA 105.39, QED 0.39
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC
InChIKey: AHKXUTGTRFTTKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.97, ALogP 2.78, HBA 5, HBD 2, PSA 100.21, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCO3)n2)cc1
InChIKey: YPQBSWGZNYBRED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.31, ALogP 3.89, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: OGLVBQZRHOZYLH-SDNWHVSQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.98, ALogP 5.82, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): CCOC(=O)c1c(CN2CCC(C)CC2)oc2ccc(OC)cc12
InChIKey: GFUXOVBMILUFAI-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 331.41, ALogP 3.85, HBA 5, HBD 0, PSA 51.91, QED 0.78
Compound (SMILES): COc1ccc(C2OCC3(CO2)CSc2ccccc2C3=O)cc1
InChIKey: PRXPUQIFDWCPHD-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 342.42, ALogP 3.72, HBA 5, HBD 0, PSA 44.76, QED 0.83
Compound (SMILES): COc1cccc(OC)c1OCCCCCc1c(C)n[nH]c1C.Cl
InChIKey: BVCKJIYVMVKOSK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 318.42, ALogP 3.84, HBA 4, HBD 1, PSA 56.37, QED 0.71
Compound (SMILES): CN(C)CCCSc1nc2ccccc2[nH]1
InChIKey: REEFNQCXWFOXEL-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 235.36, ALogP 2.61, HBA 3, HBD 1, PSA 31.92, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3ccccc3Cl)c2N)cc1
InChIKey: QVIHNTMTBATWQF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.81, ALogP 2.34, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1
InChIKey: OLYUUALFJDGASF-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 312.37, ALogP 2.34, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CN1C(=O)/C(=C/c2cc(N=Nc3ccccc3)ccc2O)SC1=S
InChIKey: QVELRKGNIMJGHK-LGBYSEEUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.44, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): CCc1ccc(CNCCc2c[nH]c3ccccc23)cc1.O=C(O)C(=O)O
InChIKey: MVRDJCMRICZAOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 4.06, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)CC1.Cl
InChIKey: QYAHZTNFCKAQDL-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 473.55, ALogP 1.83, HBA 7, HBD 0, PSA 78.33, QED 0.67
Compound (SMILES): N#Cc1ccccc1NC(=S)NC(=O)c1cccnc1
InChIKey: JMJLEBWTWRSAQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.33, ALogP 2.08, HBA 4, HBD 2, PSA 77.81, QED 0.82
Compound (SMILES): CC(C)CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIKey: QQQVCZIXGCGPNO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.72, ALogP 4, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): Cc1c(Cl)c(C(=O)Nc2nc3ccccc3n2CCN2CCCCC2)nn1C
InChIKey: UUNWXNCAQSTCGB-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 400.91, ALogP 3.47, HBA 6, HBD 1, PSA 67.98, QED 0.71
Compound (SMILES): COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2C12C(=O)N(C)c1ccccc12
InChIKey: PKHDRAJSVJMWOK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.42, ALogP 2.42, HBA 5, HBD 0, PSA 80.06, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)NC1=S
InChIKey: GSOTUTHHIUFUPD-PKNBQFBNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.4, ALogP 0.24, HBA 6, HBD 3, PSA 103.43, QED 0.29
Compound (SMILES): O=C(CCOc1ccccc1)OCC(=O)c1cc2ccccc2o1
InChIKey: OZPTVWAAOZFFIW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.33, ALogP 3.63, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): N#C/C(=C/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1
InChIKey: SGOYCINADXVYGR-UVTDQMKNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.29, ALogP 2.93, HBA 3, HBD 2, PSA 90.19, QED 0.67
Compound (SMILES): CCOP1(=S)Oc2cc3c(cc2C(C(=O)OC)(C(F)(F)F)O1)OCO3
InChIKey: WHJLHYHSIZEIBZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.27, ALogP 3.02, HBA 8, HBD 0, PSA 72.45, QED 0.57
Compound (SMILES): CCOc1ccccc1Nc1nc2ccccc2n2cnnc12
InChIKey: BBLIWJJYMSCXRB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.34, ALogP 3.42, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): COc1ccc2nc(NC3=NC(=O)CC(c4ccccc4)N3)nc(C)c2c1
InChIKey: WNSKTLYAZPBULC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.41, ALogP 2.98, HBA 6, HBD 2, PSA 88.5, QED 0.75
Compound (SMILES): O=C(NCCc1cn2ccccc2n1)c1cc(COc2c(F)cccc2F)on1
InChIKey: MUZKFDLJGQTNHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.37, ALogP 3.15, HBA 6, HBD 1, PSA 81.66, QED 0.52
Compound (SMILES): O=C(NCc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: DTFGSJBJTWHAIO-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 390.48, ALogP 2.68, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: OCDDZAAQDUCYOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.52, ALogP 6.32, HBA 3, HBD 1, PSA 49.66, QED 0.64
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ncccn2)CC1
InChIKey: KLKGEROZFVJOIU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.49, ALogP 1.22, HBA 6, HBD 0, PSA 86.71, QED 0.77
Compound (SMILES): C=CCC1Cc2c(cccc2[N+](=O)[O-])C(CC=C)N1
InChIKey: CBQMAJLPPKKVSK-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 258.32, ALogP 3.3, HBA 3, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: UGJCGCGBMIYVEG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.61, ALogP 2.65, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)Nc1ccc(F)cc1
InChIKey: ATYAFEGNENWUFL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.29, ALogP 2.19, HBA 3, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: RYSGKSKVBUPIEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.88, ALogP 3.92, HBA 5, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cc3ccccc3o2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: FHUFNKUPYJXKQD-RMLRFSFXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.51, ALogP 4.11, HBA 8, HBD 0, PSA 108.17, QED 0.27
Compound (SMILES): CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccco1)C(=O)NCCOC
InChIKey: OGZBMLFNFVPANI-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 461.54, ALogP 2.69, HBA 9, HBD 1, PSA 104.82, QED 0.26
Compound (SMILES): CC(O)CCCCCCC/C=C/C=C/C(N)=O
InChIKey: HQHCQAKGZLESDF-VTKKNFPDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.36, ALogP 2.7, HBA 2, HBD 2, PSA 63.32, QED 0.35
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C)on1)OCO3
InChIKey: XXLKWSHUBUSAPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 3.55, HBA 7, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1cccc(C)c1
InChIKey: YQTLBNLZGZDZCJ-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 355.47, ALogP 3.19, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)c2ccccc2)c(N2C(=O)CCCC2=O)c1
InChIKey: UDFLACCLDMFRQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.38, ALogP 3.3, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(F)cc1
InChIKey: NKIACNHABNMNBR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.29, ALogP 1.84, HBA 7, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: GCNVQLDKNULWPR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.46, ALogP 4.75, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1
InChIKey: YFXJUIWJFZNYHD-BENRWUELSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 2.49, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: UQUSQBGODKAZAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 3.09, HBA 4, HBD 1, PSA 56.03, QED 0.78
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2oc3ccccc3c2C)n1
InChIKey: HTFWGLNCOASBIK-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 325.39, ALogP 3.57, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NNC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc1
InChIKey: FJFGOPUUDYSBDN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.45, ALogP 3.33, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): Cl.O=C(CNCC1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RBVBZKCBDRQBPH-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 330.35, ALogP 3.69, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl
InChIKey: DHTLLULITDNQFA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)c1
InChIKey: VAMXMGDYVVXHKH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.5, ALogP 4.26, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): Brc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIKey: VUXPLGGOFCONCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.34, ALogP 3.7, HBA 6, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc2[nH]c(O)nc2c1
InChIKey: KZLAKSSQBUFKRM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.43, ALogP 2.86, HBA 4, HBD 2, PSA 86.29, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)no1
InChIKey: UYCDGLWITGSFAC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.44, ALogP 3.61, HBA 8, HBD 1, PSA 98.98, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1Cl
InChIKey: TZCFHRAUWPOACS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.94, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIKey: MBQYDYWCQPCOFA-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 390.51, ALogP 2.83, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCC2(CC1)OCCO2
InChIKey: IMIINWMSICYQIT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.42, ALogP 0.48, HBA 6, HBD 1, PSA 89.87, QED 0.83
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: FYNGIPGSMKZXRI-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 580.48, ALogP 4.78, HBA 6, HBD 3, PSA 130.6, QED 0.23
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)CC2)cc1
InChIKey: HMGKZWNQRZWZPZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.55, ALogP 2.61, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): Cc1ccc(-n2cc(S(=O)(=O)c3ccc(C)cc3)nc2O)cc1
InChIKey: ZPLBUJLDVYJVNU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.39, ALogP 3.03, HBA 5, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)N1CCC(C)CC1
InChIKey: IEKHRFTVLZVETN-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 370.38, ALogP 2.32, HBA 5, HBD 0, PSA 60.13, QED 0.82
Compound (SMILES): O=C(Cn1c(/C=C/c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1
InChIKey: HJOPLGGNGKLDRP-XNTDXEJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.42, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIKey: DKFXKBSFOABJTI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 587.5, ALogP 6.68, HBA 6, HBD 2, PSA 104.11, QED 0.22
Compound (SMILES): CC1=C(C(=O)N2CCN(c3cc(C)ccc3C)CC2)C2(CCC(C)CC2)OC1=O
InChIKey: LDTQMQMULFQCRC-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 396.53, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: SEBVJYWOFMIHFC-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 327.41, ALogP 3.96, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12
InChIKey: HZXLBMFNLOLTMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.43, ALogP 4.95, HBA 4, HBD 0, PSA 56.51, QED 0.35
Compound (SMILES): O=S1(=O)C=C(N2CCCCC2)c2ccccc21
InChIKey: HAXRUOPYSZWQND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.33, ALogP 2.26, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1cccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: LFISHWJPZPWDQN-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 343.34, ALogP 2.61, HBA 6, HBD 1, PSA 83.09, QED 0.84
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)NCC3CCCCC3)nnc2n1
InChIKey: WKWVLMGWVVHIRO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.53, ALogP 2.17, HBA 9, HBD 3, PSA 109.13, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)cc3Cl)o1)=NCC2
InChIKey: OKXSCKAQLXJNPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O)c1cccc(C)c1
InChIKey: WSKURNONZHDZRG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.56, ALogP 3.36, HBA 5, HBD 1, PSA 74.24, QED 0.58
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=Nc1ccc(C(F)(F)F)cn1
InChIKey: OEIPRFLUNMBQOL-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 385.14, ALogP 5.47, HBA 4, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCN(c2ccccn2)CC1
InChIKey: CHIGACKRFRINPV-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 388.43, ALogP 1.99, HBA 7, HBD 1, PSA 87.38, QED 0.58
Compound (SMILES): COc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: MVBUFGALYSZUSW-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 427.84, ALogP 4.03, HBA 6, HBD 1, PSA 105.23, QED 0.6
Compound (SMILES): Nc1nc(Nc2ccccc2F)nc(NCCO)c1[N+](=O)[O-]
InChIKey: HNAQPEWCMHWWGX-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 308.27, ALogP 1.25, HBA 8, HBD 4, PSA 139.23, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1
InChIKey: OYTUXYCZMOSPSK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.35, ALogP 4.16, HBA 4, HBD 1, PSA 59.54, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C)c2C)cc1
InChIKey: XGEMWHZHANBUHL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.43, ALogP 3.58, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: GTAYWTAAKYLJOT-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 402.91, ALogP 3.78, HBA 6, HBD 2, PSA 80.48, QED 0.7
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccs2)c1
InChIKey: JIOCEHJFDORJBK-SEYXRHQNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 0, PSA 44.12, QED 0.32
Compound (SMILES): Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2
InChIKey: PZYAVXJDWVFVPY-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 261.35, ALogP 1.72, HBA 4, HBD 1, PSA 79.77, QED 0.84
Compound (SMILES): CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=N)N21
InChIKey: MOUTVULOZIUAGQ-GLNJVZSPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.56, ALogP 3.11, HBA 8, HBD 1, PSA 117.18, QED 0.54
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1
InChIKey: UMSXBCLNVBWSHT-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 513.57, ALogP 2.87, HBA 8, HBD 0, PSA 120.19, QED 0.33
Compound (SMILES): Cc1cc2cc(CNS(=O)(=O)N(C)C)ccc2[nH]1
InChIKey: FOUYVACWLRXIEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 1.37, HBA 2, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): CCCNC(=O)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1
InChIKey: FALLFWXXJYOBHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.51, ALogP 2.5, HBA 8, HBD 2, PSA 119.39, QED 0.32
Compound (SMILES): Cc1cccc(OCc2nn[nH]n2)c1C
InChIKey: XTWBMIMBYAIOPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.23, ALogP 1.4, HBA 4, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): O=C(CSCc1ccccc1Cl)NNC(=O)c1ccccc1
InChIKey: FBYUHCNTAFWYCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.83, ALogP 3.03, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCNC(=O)CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: NJQIKGSWKLNLJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 2.79, HBA 4, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): COc1ccc(-c2nnnn2CCc2ccccc2)cc1
InChIKey: MPLKOSRBSFIIJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 2.59, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): Cc1c(NC(=O)C(C)c2ccc(CC(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: UQJBNWBTLQJPTG-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 391.52, ALogP 4.43, HBA 4, HBD 1, PSA 56.03, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIKey: WENVSAFLUBBRLP-DIBXZPPDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 517.63, ALogP 4.57, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-IYOUNJFTSA-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 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIKey: YURSBEVUARRCNH-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 359.34, ALogP 2.28, HBA 7, HBD 1, PSA 126.28, QED 0.26
Compound (SMILES): Cc1scc(C(=O)NNC(S)=NCC(C)C)c1C
InChIKey: APCWAIUSSUNTJK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.44, ALogP 2.54, HBA 3, HBD 3, PSA 53.49, QED 0.35