lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: LDYITONRRFMQLP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1
InChIKey: OCGLFPLWTSKNRO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.56, ALogP 4.82, HBA 10, HBD 0, PSA 112.77, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VJFIOTMTSRVFGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIKey: CCQWAEUWUYUTKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.89, ALogP 5.66, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): Cn1c(O)nc2cc(Cl)cnc21
InChIKey: UBIAVKDDKVKPDS-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24760 nM (pChEMBL 4.610000133514404)
Descriptors: MW 183.6, ALogP 1.33, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-]
InChIKey: PESDJPYPKXKIDP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.43, ALogP 2.56, HBA 4, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCCOc1ccc(F)cc1
InChIKey: RCBSDKHPNVVQHC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.48, ALogP 4.05, HBA 6, HBD 1, PSA 65.96, QED 0.29
Compound (SMILES): CCC(=O)/C=C1/Sc2ccccc2N1CC
InChIKey: TZGSCXHSZFIZQP-UKTHLTGXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 233.34, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCCc3ccccc32)no1
InChIKey: XMQPFCBZRMVGED-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIKey: RCTSZVFCGIOATE-LURJTMIESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.33, ALogP 2.38, HBA 6, HBD 1, PSA 77.25, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIKey: PZZCJRJJXSTZGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.34, ALogP 2.72, HBA 4, HBD 2, PSA 101.34, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C
InChIKey: VDWGQYMBLKWTQX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4365 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.54, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3
InChIKey: XMBQSPVJSOOUBI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.37, ALogP 2.89, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: BFVIBMGKIIFIGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: RFFCRMYNEHOUMX-CMDGGOBGSA-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 438.48, ALogP 2.6, HBA 7, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: XMIIPLLMECJKOD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: CHZBZHQSJIKMKN-ZHACJKMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.41, ALogP 2.5, HBA 5, HBD 1, PSA 109.62, QED 0.47
Compound (SMILES): O=C1Nc2ccccc2C12OCC1(CO2)COC2(OC1)C(=O)Nc1ccccc12
InChIKey: BTXRSHKJNDFHGA-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 394.38, ALogP 1.68, HBA 6, HBD 2, PSA 95.12, QED 0.71
Compound (SMILES): Cc1ccccc1CSc1nsc(N)n1
InChIKey: NKTFYVOUPMNLNC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.35, ALogP 2.72, HBA 5, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: QVFWPGJSZRZLAM-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 244.22, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)C
InChIKey: TVUIUIDGJVCFFG-VCHYOVAHSA-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 355.41, ALogP 3.92, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCOCC1
InChIKey: URNBEXARQZDFKS-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 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: CUJAEOZHRRBGHS-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 481.28, ALogP 4.04, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N2CC(CCl)OC2=N)n1
InChIKey: PAVUDQKUDGDKGP-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 299.77, ALogP 0.38, HBA 7, HBD 1, PSA 81.47, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)C1COc2ccccc2O1
InChIKey: LENGHKOBRKERHA-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 269.3, ALogP 2.14, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C
InChIKey: DFDQFCJMCSOKMW-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 324.26, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4CC(C5C(C(=O)O)=NOC45)C3C2=O)cc1OC
InChIKey: BGTZBWJPVIPYKC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.41, ALogP 0.95, HBA 7, HBD 1, PSA 114.73, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZQSSYKAYYUZWSZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.48, ALogP 3.26, HBA 6, HBD 0, PSA 82.14, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1
InChIKey: KMPKKZLJZWYYRQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.4, ALogP 4.27, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCOC(=O)C1NC(=O)CC1c1ccccc1
InChIKey: MWCKXXFBEHXSLU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.27, ALogP 1.22, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1nn[nH]c1-c1ccccc1O
InChIKey: XXECKKNKXQPNRO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 2.11, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(=N)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KWCIMQJUPIAIEZ-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 232.69, ALogP 1.62, HBA 3, HBD 2, PSA 70.02, QED 0.6
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
InChIKey: PPNHVIXAOOLGLO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.49, ALogP 2.41, HBA 7, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1
InChIKey: PDFYPGMNZMDYPH-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 395.87, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(F)cc2)o1
InChIKey: WAALRDXPAKBQIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.27, ALogP 5.33, HBA 6, HBD 0, PSA 70.15, QED 0.37
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(c2ccccc2F)CC1
InChIKey: AKRLECXTYGNFAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.19, ALogP 3.14, HBA 3, HBD 0, PSA 36.69, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C1CCCN1S(=O)(=O)c1ccccc1F
InChIKey: ZEYDZWDKIXOGCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.51, ALogP 2.53, HBA 7, HBD 1, PSA 122.84, QED 0.45
Compound (SMILES): Cl.NCCCCCc1nnc(SCc2cccc(Cl)c2)o1
InChIKey: RPFLTORNEPUQRK-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 311.84, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2ccccc2O)c2sc(O)nc2S1
InChIKey: YPPCRHKOAGTGKF-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 379.42, ALogP 2.39, HBA 9, HBD 2, PSA 105.95, QED 0.78
Compound (SMILES): CCCNC(=O)c1nc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZROVYSQYRGKORG-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 289.3, ALogP 1.62, HBA 6, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2C1=O
InChIKey: MZVKHMTUIJXZSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): c1ccc(CN(Cc2ccco2)C(c2ccncc2)c2nnnn2C2CCCC2)cc1
InChIKey: MVXUCLVJBZKIPM-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 414.51, ALogP 4.57, HBA 7, HBD 0, PSA 72.87, QED 0.42
Compound (SMILES): Cc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C
InChIKey: JYQREFCMZUBFQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 2.66, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
InChIKey: KJLSJERLCUZMDK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.56, ALogP 2.63, HBA 8, HBD 2, PSA 111.38, QED 0.5
Compound (SMILES): COc1cc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC
InChIKey: ASXZSKMSJHUJGG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67074 nM (pChEMBL 4.172999858856201)
Descriptors: MW 552.72, ALogP 3.92, HBA 7, HBD 1, PSA 111.24, QED 0.45
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3CCCC3)cc2)n1
InChIKey: SGFPMVAWIIBQQZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.48, ALogP 4.05, HBA 5, HBD 1, PSA 67.24, QED 0.5
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc(C)c(C)c34)c2cc1C
InChIKey: XRWCDZRZKPXNSI-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 308.41, ALogP 4.26, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cn1c(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)sc1=S
InChIKey: NCDHOKORGKSITG-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 341.46, ALogP 4.32, HBA 5, HBD 2, PSA 60.05, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: FHOZTGQNSUZCIN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 241.33, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(CN2CCCCC2)cc1
InChIKey: KHNVQJDWUHRVDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.31, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Clc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MNORHLFOJIFIDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CCCC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: OZCLEIIQMZNUKA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.42, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nncs1
InChIKey: ZUAQRNOCUCDDBX-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 311.39, ALogP 1.48, HBA 6, HBD 1, PSA 89.02, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-n2cnnc2)cc1Cl
InChIKey: FVLDRNAZMAGEMJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.28, ALogP 3.66, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): CCc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(O)n2n1
InChIKey: HOCNYQPWSLJVCY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.4, ALogP 1.56, HBA 8, HBD 2, PSA 109.48, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NN=C(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: BBJBMMUNRSMUPB-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 466.63, ALogP 4.48, HBA 4, HBD 2, PSA 74.13, QED 0.22
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(C)(C)C)c1C#N
InChIKey: GIPJTEVQQWVOHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.45, ALogP 4.23, HBA 5, HBD 1, PSA 71.35, QED 0.89
Compound (SMILES): CCc1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: VTOQRQKPOBSELE-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 247.32, ALogP 2.34, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC1CC(S)=Nc2ccccc2N1C(=O)Nc1ccccc1
InChIKey: SXFQMQZRLYXGAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 4.48, HBA 2, HBD 2, PSA 44.7, QED 0.75
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1
InChIKey: LZCBNRHAAUTAMM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.56, ALogP 3.51, HBA 5, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): COc1cccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)c1
InChIKey: QBBOIBYJFCNZTG-BQYQJAHWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: JGZTUYOMPVPVRV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)n1CC)c1ccccc1
InChIKey: JWKJABCBJBUSJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 4.22, HBA 8, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIKey: DGSGWNOOAZGHGY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.45, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Cc1cc(CNC(=O)Cc2ccccc2)c2ccccc2n1
InChIKey: BEZDICYJPVSLAX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.37, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCSc1nnc(NC(=O)c2cc(C)nc3ccccc23)s1
InChIKey: YKPGFADHJWDLIH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.44, ALogP 3.76, HBA 6, HBD 1, PSA 67.77, QED 0.58
Compound (SMILES): CC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O
InChIKey: SFEPEOVLZPVFHT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 1.33, HBA 4, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCCC1=CCCCC1
InChIKey: STQJGZWZHDUVKA-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 369.42, ALogP 1.95, HBA 6, HBD 1, PSA 90.29, QED 0.6
Compound (SMILES): Cl.O=C(NC1CCCCC1)NC1CCN(CC(=O)N2CCOCC2)CC1
InChIKey: XSYUPSCDGBAKFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.48, ALogP 0.94, HBA 4, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)O)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: LAWZEBCSEIYDDB-JPYJTQIMSA-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 421.45, ALogP 3.81, HBA 6, HBD 2, PSA 97.99, QED 0.63
Compound (SMILES): CCc1c(C)nc(S)c(C#N)c1C
InChIKey: IMLGWNWCXQYTLB-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 192.29, ALogP 2.42, HBA 3, HBD 1, PSA 36.68, QED 0.69
Compound (SMILES): CSc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1
InChIKey: FVXJBIBSUXZZOB-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 448.64, ALogP 5.4, HBA 5, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnc(C)c(N3CCCC3)n2)cc1
InChIKey: AZNBJOKJQYABOV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 254.34, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCC(C)CC3)c12
InChIKey: KXAXVGODKLONAP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.46, ALogP 3.6, HBA 5, HBD 1, PSA 54.7, QED 0.86
Compound (SMILES): C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1
InChIKey: RIRFWBYBUNDBHY-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 428.54, ALogP 3.12, HBA 6, HBD 0, PSA 82.94, QED 0.66
Compound (SMILES): CC(C)CSc1nnc(S)s1
InChIKey: LZWJKDGGWUOHSF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 206.36, ALogP 2.57, HBA 5, HBD 1, PSA 25.78, QED 0.61
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)NCCCN4CCOCC4)CC3)sc2c1
InChIKey: LSRWPSMBUZSQHM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.59, ALogP 2.75, HBA 7, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CCOc1nc(CC)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: JBMMYDPKUAVFDK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.83, ALogP 2, HBA 7, HBD 2, PSA 123.17, QED 0.78
Compound (SMILES): Oc1nc(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12
InChIKey: RCTGWXBNCKSHOO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.49, ALogP 5.03, HBA 6, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: LUECMNNNXOJWOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.46, ALogP 1.63, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)CCC(=O)c2ccccc2)C1
InChIKey: FXIZVRMATBJUAQ-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 379.46, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: FLGVVPMTFCMQEP-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 348.45, ALogP 1.37, HBA 7, HBD 1, PSA 83.48, QED 0.78
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CO
InChIKey: HRGQKAWIGNNLPT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.4, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1
InChIKey: XEBWTAUPTKHXRE-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 344.37, ALogP 2.6, HBA 6, HBD 0, PSA 74.03, QED 0.83
Compound (SMILES): CC(C)CN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
InChIKey: WNTSKWXHHZPLHQ-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 410.95, ALogP 4.27, HBA 4, HBD 0, PSA 40.85, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)C(C)(C)C)c3)o2)c1
InChIKey: FHVKKVCFAPFMAN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.51, ALogP 5.37, HBA 5, HBD 2, PSA 97.12, QED 0.59
Compound (SMILES): CSc1nnc(C)c(/C=C/NOCc2cccc(F)c2)n1
InChIKey: DFMPEQXNOYJZNC-VOTSOKGWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  69900 nM (pChEMBL 4.156000137329102)
Descriptors: MW 306.37, ALogP 2.73, HBA 6, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sccc1Cl
InChIKey: AAWGRJIDWAFSJN-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 358.87, ALogP 3.21, HBA 4, HBD 1, PSA 66.48, QED 0.91