lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccco2)nc1
InChIKey: FWQSAEAMHDTETC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.36, ALogP 3.5, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChIKey: NQDGVWCTXRHOPT-NAKBGQTNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.28, ALogP 3.25, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): Cc1c(N=C(S)N=Nc2c(O)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: HASQSUKNWAKCIU-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.47, ALogP 4.37, HBA 6, HBD 3, PSA 100.03, QED 0.2
Compound (SMILES): Cc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1
InChIKey: MYNOXPBWJAHVJZ-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 364.43, ALogP 3.73, HBA 5, HBD 1, PSA 74.66, QED 0.77
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2cc(C)n(CCOC)c2C)n1
InChIKey: YWVUMGSIQSWJPZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.48, ALogP 3.17, HBA 7, HBD 1, PSA 77.24, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: JNEWRCACYCRUNG-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 296.37, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1O
InChIKey: LCDXUZNGCMXPDM-MLPAPPSSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.78, ALogP 2.52, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): O=Cc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIKey: DRUGLLSGNJQMBN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.21, ALogP 3.71, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1
InChIKey: CXVYOXRNBIRROT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.54, ALogP 4.41, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: IRVJESCRLBTULW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C
InChIKey: GKLWAXSCOVOGHR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.33, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1
InChIKey: ZTQXZKHEMCRFEP-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1
InChIKey: UMMHFRCRBXOGPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.46, ALogP 3.75, HBA 9, HBD 0, PSA 92.91, QED 0.38
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC1CCCO1
InChIKey: IWQFCHJYVXDUFO-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 396.52, ALogP 3.19, HBA 6, HBD 1, PSA 61.08, QED 0.64
Compound (SMILES): NC(=NOC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: XEJPUTVMAYCWFS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.7, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(S)n1C(C)(C)C2
InChIKey: TXVQMZXATMFFDF-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 291.38, ALogP 2.54, HBA 6, HBD 1, PSA 49.17, QED 0.86
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: DBCRYXNHAAOSIN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 3.45, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIKey: UBTUVOWTBKXCEZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 3.61, HBA 6, HBD 1, PSA 69.92, QED 0.73
Compound (SMILES): COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)c1OC
InChIKey: CMSARTWVCMBUKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.65, ALogP 3.48, HBA 9, HBD 2, PSA 136.91, QED 0.27
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: YHAVDXJFCAOEPJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 263.2, ALogP 2.47, HBA 5, HBD 1, PSA 102.81, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIKey: OXYAMOHMZYVUQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 5.58, HBA 4, HBD 1, PSA 71.26, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)Nc3cccc(Cl)c3)nnc12
InChIKey: OAYAMEIYJBQFRI-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 423.9, ALogP 3.92, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1)oc1ccccc12
InChIKey: YCJKTVAXKUUAAR-PKNBQFBNSA-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 462.53, ALogP 5.14, HBA 6, HBD 2, PSA 81.96, QED 0.3
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1
InChIKey: SFHLKCGDYOLVAX-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 394.81, ALogP 3.7, HBA 6, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): CC1CCN(C(=O)C(C)NCc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: BNKGYMABDFPHAO-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 278.37, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC
InChIKey: FAOKGBNOHROHDV-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 470.28, ALogP 5.03, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3)ccc21
InChIKey: LTLRIQMYTJJFLH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.41, ALogP 4.83, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: JQWFDSXUURAGJY-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 368.44, ALogP 4.8, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIKey: UUFYQUCXFRJEIR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 428.91, ALogP 4.89, HBA 3, HBD 1, PSA 31.4, QED 0.69
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: WZTTWNGEAPTPCC-PPJWLVRDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 474.58, ALogP 5.41, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): Clc1cc2c(c(CSc3nc4ccccc4n4cccc34)c1)OCOC2
InChIKey: GFEARZNFPWFVSH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.87, ALogP 5.3, HBA 5, HBD 0, PSA 35.76, QED 0.45
Compound (SMILES): O=C(CC(=O)Nc1ccccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]
InChIKey: AESMHZVRTXLXHT-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 344.28, ALogP 2.47, HBA 6, HBD 2, PSA 144.48, QED 0.47
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: WJEWRKFRKNTJCF-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.45, ALogP 3.21, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: FEJCFLFNRICCNR-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 398.48, ALogP 4.02, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
InChIKey: MYMPIJVBLUGSTL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.44, ALogP 6.3, HBA 4, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): CN1C(=O)C(=Cc2[nH]c3ccccc3c2CCN=C(S)NC2CC2)C(=O)N(C)C1=O
InChIKey: KAOMWIDMUPJQOK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.51, ALogP 2.18, HBA 4, HBD 3, PSA 97.87, QED 0.22
Compound (SMILES): COc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccccc4)n4ccccc34)n2)cc1OC
InChIKey: WNSXYZGVUURKPL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.54, ALogP 5.56, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: VEHORCUNEBEXNN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.3, ALogP 3.05, HBA 7, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): CC1CN(CCC(=O)Nc2ccc3c(c2)CCC3)CC(C)O1
InChIKey: YHWWUONTQSLJCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.42, ALogP 2.61, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: NMHDSRSSYCCXAU-YFEFNIQKSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.49, ALogP 4.4, HBA 5, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)C2CC2)cc1COc1c(C)cccc1C
InChIKey: FWHFFPAQCAIXPP-YRNVUSSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.43, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: IKQSHPBBDRKGFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.38, ALogP 3.97, HBA 5, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIKey: HGESLHIXUNSPJS-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.27, ALogP 4.74, HBA 1, HBD 0, PSA 8.81, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIKey: NDLKOZVRJISFAO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.49, ALogP 4.67, HBA 6, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CCN(CC)CCOc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCC3
InChIKey: HAWDMZQCZLHMNL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.38, ALogP 4.04, HBA 6, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): COCCN(C(S)=Nc1cccc(OC)c1)C(C)c1cccs1
InChIKey: QKKSXZNSFMPXLD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.51, ALogP 4.38, HBA 4, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
InChIKey: FELLCHJNIJXOJI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 401.54, ALogP 4.26, HBA 9, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: VJLXCXYDRATFPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.52, ALogP 4.68, HBA 6, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): Nc1cc(Cl)ccc1Cl
InChIKey: AVYGCQXNNJPXSS-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Cc1sc2ncnc(NCC3COc4ccccc4O3)c2c1C
InChIKey: WXGIXNLIJQWFLG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(Br)cc1Br
InChIKey: RYUUIBDNVUKIRU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.12, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIKey: HRHIRLYZPAUMQG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.4, ALogP 2.52, HBA 5, HBD 0, PSA 60.77, QED 0.82
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1
InChIKey: CLJCLMSXOJHAFL-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 451.58, ALogP 4.53, HBA 9, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): C=CCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: ZSIXUEIWVDVPSR-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 380.45, ALogP 1.41, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)C3CC(O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1
InChIKey: IPOFGFMVZUDILC-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 494.91, ALogP 1.22, HBA 8, HBD 2, PSA 139.31, QED 0.45
Compound (SMILES): CCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIKey: BZAPTYGRFBHIIO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.44, ALogP 3.89, HBA 6, HBD 1, PSA 71.5, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: WTUOQXPSEFTEEC-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 458.54, ALogP 1.76, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIKey: BLUSDKSPPISLKM-ONEGZZNKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.22, ALogP 0.6, HBA 4, HBD 3, PSA 104.73, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccco1
InChIKey: VQJVQZOWXREMCW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 4.7, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1c(F)cccc1Cl
InChIKey: MJYOOCUZXLYJPS-CXECBNLGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.81, ALogP -0.19, HBA 7, HBD 4, PSA 110.46, QED 0.53
Compound (SMILES): O=Cc1ccc2noc(-c3ccc(F)cc3)c2c1
InChIKey: CLSSGBGDXLYJRM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 241.22, ALogP 3.45, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: GAKAIWHDABMAAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.3, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCN(CC)CC.COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2C)c1=O
InChIKey: DLBIIVHJRWWFNC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.55, ALogP 4.95, HBA 7, HBD 1, PSA 51.95, QED 0.48
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)nc21
InChIKey: ZPEHJCWXZLGXEI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 545.42, ALogP 2.11, HBA 8, HBD 2, PSA 120.66, QED 0.48
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: CPOKSEIDPCAKDX-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 434.32, ALogP 4.55, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(Nc3cccnc3)=NC2=O)cc1
InChIKey: ACUYNBKYLPUVPS-WJDWOHSUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.4, ALogP 3.73, HBA 5, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: AWNQFKUYKLDTCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.45, ALogP 3.46, HBA 7, HBD 1, PSA 108.93, QED 0.49
Compound (SMILES): COCCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C
InChIKey: WFWHPVKLTOBKKL-RAXLEYEMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 2.46, HBA 5, HBD 0, PSA 55.84, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1
InChIKey: HRZIKHFUKPSGLA-HMMYKYKNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.56, ALogP 2.4, HBA 8, HBD 0, PSA 98.78, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2c(C)cccc2C)o1
InChIKey: NYMHYIHRICNVON-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 317.39, ALogP 5.26, HBA 4, HBD 1, PSA 42.47, QED 0.56
Compound (SMILES): O=C1CN(C(=O)NCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2ccccc2N1
InChIKey: AONUKOCHFUQWGX-QGZVFWFLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.38, ALogP 1.1, HBA 4, HBD 4, PSA 127.84, QED 0.62
Compound (SMILES): NC(S)=NN=C(S)Nc1ccccc1
InChIKey: FIHOHVWGFOGPAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.33, ALogP 1.54, HBA 2, HBD 4, PSA 62.77, QED 0.27
Compound (SMILES): COc1cccc(C(=O)N2CCN(CCCc3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: XIVPCFGDICERJF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.48, ALogP 3.09, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: PUNPVYDLKGQICH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.49, ALogP 2.72, HBA 8, HBD 0, PSA 68.54, QED 0.62
Compound (SMILES): COc1ccc(CSc2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2OC)cc1.O=C(O)C(F)(F)F
InChIKey: HUNVUIJTAXWHRQ-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4451 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.62, ALogP 6.92, HBA 6, HBD 1, PSA 47.79, QED 0.23
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)NCCN2CCOCC2)cc1Cl
InChIKey: DGJZZOKUSFMNMH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.27, ALogP 1.61, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: YWKRLOSRDGPEJR-FJUODKGNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)CSc1nnc(Cn2nnc3ccccc32)n1CCc1ccccc1
InChIKey: HKNYAHXETQMPIN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.46, ALogP 2.49, HBA 8, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc(OC)c1
InChIKey: AZGZGFGBWGICDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 4.02, HBA 5, HBD 1, PSA 80.23, QED 0.74
Compound (SMILES): N#C/C(=C/c1ccccc1OCc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: OPADABTVHJFTSQ-MOSHPQCFSA-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 373.38, ALogP 5.17, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): Cn1nc(CC(=O)Nc2cccc3ncccc23)c2ccccc2c1=O
InChIKey: ZAIHYWSQQUGZQZ-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 344.37, ALogP 2.66, HBA 5, HBD 1, PSA 76.88, QED 0.62
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC
InChIKey: MPQIVGCVRAAFCJ-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 379.42, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.63
Compound (SMILES): Cn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: KVNBVHCJAUXKPJ-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 294.43, ALogP 3.01, HBA 7, HBD 1, PSA 43.6, QED 0.6
Compound (SMILES): COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)c2ccc(Br)cc2)c1C#N.[Br-]
InChIKey: LBVPMQMVPUJMBW-UHFFFAOYSA-M
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.42, ALogP 4.22, HBA 5, HBD 0, PSA 62.98, QED 0.32
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-UQKHFXBCSA-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 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85