lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1
InChIKey: NPJNWBMWFNQAQG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.51, ALogP 3.11, HBA 8, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O
InChIKey: CFIFHCJRFDSPCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 233.31, ALogP 2.12, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1
InChIKey: JLLCHARGIPYMIT-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.72, ALogP 2.49, HBA 6, HBD 1, PSA 77.73, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIKey: LFXITBYHUZPSBG-BOPFTXTBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1C
InChIKey: LAKXIMYBMZAEKY-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 339.77, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2
InChIKey: ZQPGVNGOSNPLPX-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 244.32, ALogP 2.38, HBA 3, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): CCN1C(=O)CSc2ccc(C(=O)NC3CCCCC3)cc21
InChIKey: QOSFXQLOPHHNRI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.44, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: WNVXVNNEPBOOBI-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 285.26, ALogP 2.4, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(OC)c(OC)c2)cc1
InChIKey: QECXMGGRKVREFZ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 397.46, ALogP 3.01, HBA 7, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): CC(C)CCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIKey: AENCDZDJPRBTJL-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 354.56, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: GFOQPIMADNTODH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 384.52, ALogP 4.27, HBA 4, HBD 1, PSA 54.56, QED 0.76
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: JJXIILZJBJAPRX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 304.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.41, ALogP 3.91, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1
InChIKey: PICQJBOOFRTSJY-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 434.52, ALogP 3.17, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): CSc1ccc(CNc2cccc3ccccc23)cc1
InChIKey: PNKRIBLRABUUOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.41, ALogP 5.17, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(ccc4ccccc43)s2)c1
InChIKey: OHCNDMOAEDGSPK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.62, ALogP 4.55, HBA 6, HBD 1, PSA 82.61, QED 0.45
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccccc3)c3ccccc3C2=O)cc1
InChIKey: XFEMODWEARYLJZ-JCMHNJIXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.44, ALogP 4.33, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCOCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: TVJDBXQFMCZQDZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5252 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.55, ALogP 2.69, HBA 7, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: AWAHPMJKGXMYNH-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 392.48, ALogP 3.21, HBA 6, HBD 0, PSA 89.71, QED 0.73
Compound (SMILES): c1ccc(-c2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1
InChIKey: KMFIACHVJUAGQB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.49, ALogP 5.21, HBA 7, HBD 0, PSA 51.81, QED 0.46
Compound (SMILES): N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12
InChIKey: VFGICKXXOMHSPW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.32, ALogP 2.73, HBA 6, HBD 2, PSA 117.82, QED 0.58
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccccc3)n2C)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: VVKVKNNORNWHMH-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  65680 nM (pChEMBL 4.183000087738037)
Descriptors: MW 353.42, ALogP 3.73, HBA 6, HBD 1, PSA 57.54, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)N=C(c1cccs1)N=C(c1ccc(F)cc1)N2
InChIKey: KCAZCNBDPAHSOP-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 349.43, ALogP 5.4, HBA 4, HBD 1, PSA 36.75, QED 0.68
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)Nc1cccc(Cl)c1)OCCO2
InChIKey: KULJSSGIPCTNCG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.77, ALogP 3.96, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C(C)c1ccccc1
InChIKey: FISRFJVSHHXVDN-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 484.58, ALogP 5.38, HBA 6, HBD 1, PSA 93.95, QED 0.35
Compound (SMILES): COc1cc2cc(CN(CCc3cccc(C)c3)C(S)=NCCCN3CCOCC3)c(O)nc2cc1OC
InChIKey: FTVZHURJKBLCBP-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 538.71, ALogP 4.32, HBA 7, HBD 2, PSA 79.65, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1
InChIKey: SOQQRPCGIHRQQC-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 296.35, ALogP 3.22, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: OVGDVQQRNWPDHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.91, ALogP 3.23, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4ccccc4)CC3)c(C)oc2cc1Br
InChIKey: KQIYRTRYFJCLHP-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 429.31, ALogP 4.47, HBA 4, HBD 0, PSA 45.92, QED 0.62
Compound (SMILES): Cl.O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)s1)c1cccnc1
InChIKey: VQZUOHSLOMJWLU-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.49, ALogP 1.71, HBA 9, HBD 2, PSA 136.58, QED 0.34
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNc1ccccc1
InChIKey: KOGLPYMWSLRVMN-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.34, ALogP 1.9, HBA 5, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(SCCN)C2=O)cc1
InChIKey: VPWCXRAISGZQMU-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 308.36, ALogP 0.8, HBA 6, HBD 1, PSA 89.7, QED 0.64
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2
InChIKey: GJGIORQFSOWFRW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.6, ALogP 4.35, HBA 5, HBD 2, PSA 68.16, QED 0.57
Compound (SMILES): c1ccc(-c2ncnc3cc4n(c23)CCC4)cc1
InChIKey: MQMHUHBKPVPFLO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 235.29, ALogP 3.04, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIKey: IBHPECLFOCVGAS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.59, ALogP 6.26, HBA 7, HBD 1, PSA 113.06, QED 0.15
Compound (SMILES): CSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4
InChIKey: OPMZMHKNOBTZHH-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 454.62, ALogP 6.14, HBA 8, HBD 1, PSA 73.07, QED 0.29
Compound (SMILES): Cc1ccc(CS/C(Nc2ccccc2C)=C(\C#N)C(=O)NCc2ccco2)c(C)c1
InChIKey: ZZDXNMPFRBYBTB-YYDJUVGSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.56, ALogP 5.6, HBA 5, HBD 2, PSA 78.06, QED 0.36
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(C)nc2)on1
InChIKey: YZXOSUCMHURRLO-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.45, ALogP 4.08, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: IGGHEPUZZLYQLJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.5, ALogP 4.53, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FAIIOPHMLRPYQL-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 446.36, ALogP 4.24, HBA 6, HBD 1, PSA 90.02, QED 0.46
Compound (SMILES): CCN=C(S)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SPIZDPODPAQGRM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.82, ALogP 4.85, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1Cl
InChIKey: FGKRLDGPWGWRFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.68, ALogP 5.11, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3C2c2cccs2)cc1
InChIKey: HHXYDRXUGUMNEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.52, ALogP 5.3, HBA 5, HBD 1, PSA 67.45, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCCCCC1
InChIKey: QGQVDYFINUVEQS-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 372.45, ALogP 4.15, HBA 6, HBD 0, PSA 76.55, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(C)sc1N=C(S)Nc1ccccc1
InChIKey: ATSKIOFXXKMJBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 4.26, HBA 4, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): COCCCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: LHQYCQDZNRAULQ-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 341.5, ALogP 4.41, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21
InChIKey: HDEGSXWTRKISJV-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.6, ALogP 3.97, HBA 8, HBD 2, PSA 98.14, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC(Nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1
InChIKey: SGECOPFOXDVCSN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 444.49, ALogP 3.31, HBA 7, HBD 1, PSA 122.09, QED 0.42
Compound (SMILES): COc1ccccc1/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: YAAAWXHSAYMRPN-VBKFSLOCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.31, ALogP 3.52, HBA 4, HBD 2, PSA 81.93, QED 0.57
Compound (SMILES): O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCCC1
InChIKey: SYQUKBCSMFTEBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 4.42, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1C
InChIKey: VQTBWNBYIVUKFP-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 296.4, ALogP 4.21, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1
InChIKey: ZYPUWMYTQJWENU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.48, ALogP 4.37, HBA 8, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: ILFYFBFIOFFNPK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.4, ALogP 3.55, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1nc(S)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: GFVQCHYKKITWKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.44, ALogP 4.5, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: CWEXNJGCFLHLPU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 348.38, ALogP 2.8, HBA 7, HBD 2, PSA 99.88, QED 0.82
Compound (SMILES): N#CC1=C2C=CC=CN2CC1=O
InChIKey: DCCUMFSNUVOKDC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 158.16, ALogP 0.73, HBA 3, HBD 0, PSA 44.1, QED 0.52
Compound (SMILES): CCCn1nc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2c1=O
InChIKey: ZIEPXFLMRHSOSL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 3.44, HBA 7, HBD 0, PSA 91.4, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)C.O.[OH-]
InChIKey: ANXUKQKSRDADEM-UHFFFAOYSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12060 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.55, ALogP 6.17, HBA 0, HBD 0, PSA 0, QED 0.25
Compound (SMILES): Clc1ccccc1Cn1nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: BAVOCXKCRXGKIP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.83, ALogP 5.31, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1cccnc1Cl
InChIKey: ZCKLACTUTMWGMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.79, ALogP 2.87, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)COC)cc1[N+](=O)[O-]
InChIKey: DZNBNRYHENSPFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.48, ALogP 2.94, HBA 10, HBD 1, PSA 142.79, QED 0.3
Compound (SMILES): C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2
InChIKey: DJZYHRCJRJQUCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.42, ALogP 2.97, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): Brc1ccc(CSc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJLNOTWJHWBZEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.2, ALogP 3.36, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.Cl
InChIKey: GIOOJQWTVVDBLD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.38, ALogP 3.68, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CCOc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIKey: SQTJIBYSLXPHIU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.41, ALogP 4.13, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): Cc1cccc(NN=C(N)S)c1C
InChIKey: AKMOMQJDVWEYEZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIKey: LITGADUNBPSQBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 3.15, HBA 7, HBD 1, PSA 107.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1=COCCO1
InChIKey: BNFAJCDPPMQCGV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.39, ALogP 3.5, HBA 6, HBD 2, PSA 80.68, QED 0.75
Compound (SMILES): CCCc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: NHIOQMSBLQWAKB-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 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): CCCCC#CC1C=CC(Oc2ccc(C(=O)OC)cc2)C(COC(=O)OCC)O1
InChIKey: SSNMLAQMLRWUHU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.47, ALogP 3.91, HBA 7, HBD 0, PSA 80.29, QED 0.28
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3ccco3)nc21
InChIKey: IQLRRAQQPLWJBB-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  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 375.43, ALogP 4.01, HBA 6, HBD 0, PSA 70.03, QED 0.5
Compound (SMILES): O=C1CN(CC(=O)N2CCCCC2)c2ccccc2O1
InChIKey: FFVDSPYBQDXQQB-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 274.32, ALogP 1.42, HBA 4, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cnccn1
InChIKey: LSRXTKLUPJGFIE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.29, ALogP 2.34, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2sccc2Br)cs1
InChIKey: DLABTXPDYBHNCW-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.74, ALogP 5.93, HBA 4, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1N1CCOCC1
InChIKey: PSJUCYFUPUGXFT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 526.62, ALogP 3.73, HBA 7, HBD 3, PSA 129.83, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: OYCXONLNNCKOQR-BQYQJAHWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.34, ALogP 3.52, HBA 6, HBD 0, PSA 87.9, QED 0.33
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(C)c(=O)c21
InChIKey: YPLJWWREARAHAA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.43, ALogP 2.47, HBA 5, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIKey: CWLNWIABJKAXPD-SDXDJHTJSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.58, ALogP 5.07, HBA 6, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): Cl.Cl.Cl.c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: AZFUVPBLKQGSRI-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)nc2c1
InChIKey: RAZZVOHLOUOWNK-WQRHYEAKSA-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 397.44, ALogP 5.25, HBA 5, HBD 1, PSA 100.54, QED 0.29
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)n1C
InChIKey: HPOGCIRVHHLONM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.46, ALogP 5.74, HBA 6, HBD 1, PSA 69.04, QED 0.29
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: VQQBVGGMFGFZPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.4, ALogP 4.01, HBA 5, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: BKHLWOCEYFKOSA-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 2.57, HBA 6, HBD 0, PSA 79.11, QED 0.62
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: VRXUIZRKYOIVJF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.76, ALogP 2.79, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1cc(C)c2sc(N3CCN(C(=O)C4CC4)CC3)nc2c1
InChIKey: FGOLQAHISOBJKB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.44, ALogP 2.97, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HZCWSBQOFBJTKS-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 436.42, ALogP 4.26, HBA 6, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: VJYYZLFQROQGFM-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 394.51, ALogP 4.57, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COC(=O)C(C)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1c(C)cccc1C
InChIKey: KTLXGHRKQIFWRX-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 415.49, ALogP 4.74, HBA 4, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21
InChIKey: LMVFSINWESBPPO-RIYZIHGNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.27, ALogP 3.01, HBA 3, HBD 0, PSA 50.82, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1
InChIKey: AYLOKHVPAXGQAA-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 491.43, ALogP 3.99, HBA 5, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)c(Cl)c1
InChIKey: NQSPQKGRRNYYIK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.26, ALogP 4.1, HBA 4, HBD 3, PSA 94.81, QED 0.58
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc3nc(O)c(O)nc3c2)c1
InChIKey: QIYNXRUBHVWCNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.38, ALogP 2.17, HBA 6, HBD 2, PSA 103.62, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1OC
InChIKey: LJPTUVAFNJGZRI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.44, ALogP 4.43, HBA 6, HBD 1, PSA 69.68, QED 0.58