lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc(CN=C(S)NC3CCCCC3)ccc2[nH]1
InChIKey: UGIGCVSPROZQRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.46, ALogP 4.18, HBA 1, HBD 3, PSA 40.18, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(O)nc2)cc1OCC
InChIKey: ZCEBUHXNPYECRK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.41, ALogP 2.3, HBA 6, HBD 2, PSA 100.99, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1
InChIKey: NUXNRDBZVAEAIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.51, ALogP 2.54, HBA 9, HBD 2, PSA 101.66, QED 0.6
Compound (SMILES): CN1C(=O)CC(NNC(=O)c2ccccc2)C1=O
InChIKey: QRDGOQOISAEZJF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 247.25, ALogP -0.32, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIKey: IORQHKRTMBGJJY-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 341.43, ALogP 3.28, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1nn(CC(=O)Nc2cccnc2N2CCOCC2)c(=O)c2ccccc12
InChIKey: QLSZBZWHKYGOFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 1.58, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): C=CCn1c(COc2ccc(OC)cc2)nc2ccccc21
InChIKey: RUKCXNSKNMUKPN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.35, ALogP 3.81, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc1
InChIKey: NRPLWAMYUDAVET-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.57, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CC1=C(C#N)C(c2ccoc2)C(C(=O)OCc2ccccc2)=C(N)S1
InChIKey: JORMHOILXHNTOR-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 352.42, ALogP 3.82, HBA 6, HBD 1, PSA 89.25, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIKey: PTORMZYRJRKGNT-WJDWOHSUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 414.44, ALogP 1.48, HBA 6, HBD 3, PSA 124.68, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: XMZMPDBBUAODRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCCC1
InChIKey: RBPDUDWTAHBFDX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.79, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccccc1F
InChIKey: SPSDGCRZRPQEEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 1.61, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccccc1)c1cccc2ccccc12
InChIKey: ASWVOKXNGSYJAA-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 533.66, ALogP 5.42, HBA 6, HBD 1, PSA 80.12, QED 0.28
Compound (SMILES): O=c1c2ccccc2ncn1CCCOc1ccccc1[N+](=O)[O-]
InChIKey: JMWNHLYIMOPCLV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.32, ALogP 2.77, HBA 6, HBD 0, PSA 87.26, QED 0.39
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIKey: FARGSCHMSPHKFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.76, ALogP 2.78, HBA 6, HBD 1, PSA 97.65, QED 0.83
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2
InChIKey: OJRHELLNDMEWCY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.39, ALogP 4.14, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCCCC1
InChIKey: GJWGAGAGHWXCFH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.79, ALogP 3.52, HBA 1, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1
InChIKey: XXDGWQUNCARASG-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 334.38, ALogP 3.59, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIKey: TWHMXCYMZLZCFZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.48, ALogP 2.7, HBA 5, HBD 2, PSA 87.51, QED 0.62
Compound (SMILES): CCSc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: YMBFCWFPNGWBTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.54, ALogP 3.27, HBA 11, HBD 3, PSA 132.02, QED 0.4
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(C)Sc2ccc(Cl)cc2)CC1
InChIKey: WEIFSHCLPPCJAG-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 355.89, ALogP 3.62, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COCc1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIKey: VTBZZXLFGBMVOP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.29, ALogP 1.91, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: RXXKPARUVDRHGJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.76, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1
InChIKey: UNFGDAXXTIJFPT-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 455.54, ALogP 2.16, HBA 7, HBD 1, PSA 114.26, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IQMRWQPRSCLOTD-VAWYXSNFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.78, ALogP 5.38, HBA 3, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1C
InChIKey: WXTNTVIOSBMKJL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.52, ALogP 4.08, HBA 7, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CCc1nc(Cl)c(C#N)c2c1CCCC2
InChIKey: GWUDPVDFRSFGIL-UHFFFAOYSA-N
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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 220.7, ALogP 3.05, HBA 2, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): COC(CNC(=O)c1cc(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c[nH]1)OC
InChIKey: CTGKDJWQALIMRS-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 452.29, ALogP 3.86, HBA 6, HBD 2, PSA 106.45, QED 0.4
Compound (SMILES): COc1cccc(C(=O)C2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)c1
InChIKey: AMPZLEPJMKLCTP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.44, ALogP 2.16, HBA 5, HBD 1, PSA 88.07, QED 0.78
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MIHYNNNZRUFMHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.54, ALogP 3.86, HBA 7, HBD 1, PSA 105.4, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: SJXLCXWXCDBNLW-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 380.4, ALogP 2.48, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1
InChIKey: OIGMYPWBXAJQLM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 3.07, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1
InChIKey: HHAZDKNKTAWJPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.54, ALogP 3.36, HBA 5, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)n1
InChIKey: JEGSZZZGJAHGMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.58, ALogP 3.7, HBA 6, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): Clc1ccc(-c2cnc3n2CCCCC3)cc1
InChIKey: VMWPHBAIOWWYLP-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 246.74, ALogP 3.93, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1
InChIKey: VUZNVDLJKLSSRB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.51, ALogP 1.96, HBA 9, HBD 2, PSA 116.6, QED 0.37
Compound (SMILES): CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: OIUZOQRZODSKOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.34, ALogP 4.31, HBA 5, HBD 1, PSA 42.96, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(=O)c2c(C)oc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)c1
InChIKey: LBSNZYDMXQUHGP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.32, ALogP 3.51, HBA 9, HBD 1, PSA 155.18, QED 0.37
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2C(C)CCCC2C)c1
InChIKey: UZBLAPBMBANIMA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.42, ALogP 2.66, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): CCCC(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1ccc(F)cc1
InChIKey: ZXXOGWFPNQDXJS-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 378.45, ALogP 5.78, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: QZJTYUANBIZBRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.44, ALogP 3.74, HBA 3, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): Oc1nc(SCc2c(Cl)cccc2Cl)nc2ccccc12
InChIKey: BSQBPNNVNUWWKY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.23, ALogP 4.93, HBA 4, HBD 1, PSA 46.01, QED 0.54
Compound (SMILES): CN(C(S)=Nc1ccc(Oc2ccccc2)cc1)C1CCCCC1
InChIKey: HAWMIBLMDHZFKN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.49, ALogP 5.66, HBA 2, HBD 1, PSA 24.83, QED 0.44
Compound (SMILES): CCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIKey: MERSATHXZPWCDI-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 265.35, ALogP 3.57, HBA 3, HBD 1, PSA 59.16, QED 0.47
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN(C)Cc1ccc(Br)cc1
InChIKey: FQEZPABSQGXNCR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.31, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC1CCC(C(=O)c2c(O)oc3ccccc3c2=O)CC1
InChIKey: JLWLXKLWHQEPAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 3.51, HBA 4, HBD 1, PSA 67.51, QED 0.86
Compound (SMILES): CC1=C(C(=O)N2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)OCCO1
InChIKey: ZZMBMYPRYXQRRU-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 383.37, ALogP 3.41, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1
InChIKey: FRUIJPNICDVKDH-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.29, ALogP 3.65, HBA 3, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): CCCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1OCC
InChIKey: UAGARXOWOKACLW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.52, ALogP 2.78, HBA 8, HBD 2, PSA 111.37, QED 0.37
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1
InChIKey: PPYOTVUPXFKOLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.73, ALogP 2.83, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(O)nc(CCl)nc2c1
InChIKey: AKOLVCTUEUWOIR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.66, ALogP 1.86, HBA 5, HBD 1, PSA 72.31, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C1CCCN1CN1CCCCC1
InChIKey: BLQQMWFPWDBNNT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 182.27, ALogP 1.05, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): C=CCN1C=CC(=CC=C(C#N)C#N)C=C1
InChIKey: CJMFUFWDOCCMHN-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 10427 nM (pChEMBL 4.980000019073486)
Descriptors: MW 209.25, ALogP 2.42, HBA 3, HBD 0, PSA 50.82, QED 0.53
Compound (SMILES): CCC(C)NCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: SIJDIPHWRQHCEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.41, ALogP 1.66, HBA 4, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1
InChIKey: RCBIEOZPGBFQBI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 2.96, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): Cc1cc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2cc1N
InChIKey: CUFSFNRFDWZTOJ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.37, ALogP 2.03, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): Cc1c(C(=O)O)cnc2c([N+](=O)[O-])cnn12
InChIKey: GBJNFXGZENAWEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.16, ALogP 0.64, HBA 6, HBD 1, PSA 110.63, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1
InChIKey: WTJBSQTXVAZBDV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.53, ALogP 5.57, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CC(C)CC(C)C4)CC3)s2)cc1
InChIKey: RVQRYHKCQGCGKZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 579.82, ALogP 5.04, HBA 9, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): COc1ccc(C2=NCC(S)=Nc3ccc(Cl)cc32)cc1Cl
InChIKey: AQQVKLDOOSEYSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.26, ALogP 4.81, HBA 3, HBD 1, PSA 33.95, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)no1
InChIKey: GRWLOOHWAGONFV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 17171.42 nM (pChEMBL 4.760000228881836)
Descriptors: MW 341.37, ALogP 2.88, HBA 5, HBD 1, PSA 92.51, QED 0.84
Compound (SMILES): Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: CKYATKIGHOOUQR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.31, ALogP 3.98, HBA 9, HBD 1, PSA 129.25, QED 0.3
Compound (SMILES): COc1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIKey: OQRYNYPETAEWSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.39, ALogP 2.24, HBA 6, HBD 1, PSA 81.91, QED 0.6
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N
InChIKey: QIFVJCRDKWZATI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.33, ALogP 2.21, HBA 8, HBD 1, PSA 105.15, QED 0.72
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: BPGBEZQNOZOWKN-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 2.95, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N
InChIKey: HZHWTHQVDLDEPF-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.5, ALogP 2.72, HBA 9, HBD 2, PSA 113.52, QED 0.42
Compound (SMILES): Cl.Nc1ccc(CCS(N)(=O)=O)cc1
InChIKey: QZNOQEJYNFWDGT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 200.26, ALogP 0.1, HBA 3, HBD 2, PSA 86.18, QED 0.68
Compound (SMILES): CC(=O)C(Sc1nn(C)c(=S)s1)C(=O)Nc1ccccc1
InChIKey: DXMRZRZCCWGTLC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.47, ALogP 2.9, HBA 7, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): NN=C(S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: RVSZOTAYWUUWHG-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 401.51, ALogP 0.12, HBA 7, HBD 3, PSA 109.49, QED 0.22
Compound (SMILES): CSc1nnc(-c2cc3ccccc3cc2O)n1C
InChIKey: DHFMOEGTWJWYCY-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 271.35, ALogP 3.06, HBA 5, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COc1cccc2cc(C(=O)OCc3ccccc3)c(=O)oc12
InChIKey: QZWDOSWGHPNZRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.31, ALogP 3.16, HBA 5, HBD 0, PSA 65.74, QED 0.55
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)N1CCOCC1
InChIKey: VNSBHVVMFXNSGC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.41, ALogP 1.87, HBA 6, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: IEAQEGSZTNJBFC-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 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 322.72, ALogP 3.91, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1F
InChIKey: NIQGMXDBNSPTFE-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 429.88, ALogP 2.56, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): Cc1nc(Cl)c(Cl)n1CCOc1ccccc1
InChIKey: WWJNZYHTONLIKX-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 271.15, ALogP 3.58, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)c1ccc2c(c1)OCO2
InChIKey: RSCLWWQLLVQANY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.34, ALogP 2.61, HBA 6, HBD 1, PSA 77.1, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC
InChIKey: PNCOVYNSDMBSNO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.48, ALogP 1.78, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): COc1cccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: LBCWZIMQKJWBFB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.43, ALogP 4.38, HBA 5, HBD 1, PSA 79.98, QED 0.62
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIKey: UJWJQDGORUUCMD-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 369.42, ALogP 3.48, HBA 5, HBD 0, PSA 75.92, QED 0.58
Compound (SMILES): CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1
InChIKey: PBKVPOKFBXFTPE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.4, ALogP 3.1, HBA 4, HBD 1, PSA 54.71, QED 0.81
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: URYNGODRRXNQSM-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.54, ALogP 4.02, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c(C)cccn2c1=O
InChIKey: NYFQURFFDGCBCB-LVZFUZTISA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 1, PSA 112.2, QED 0.28
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: VNPXNIOPCPINON-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 283.37, ALogP 2.95, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCOC(=O)c1sc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c(C(=O)OCC)c1C
InChIKey: NFLAMWCWTZFAFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.56, ALogP 2.59, HBA 9, HBD 2, PSA 137.1, QED 0.38
Compound (SMILES): COc1cc(CCN2C(=O)N[C@@H](CCc3ccccc3)C(C(C)=O)=C2C)cc(OC)c1OC
InChIKey: SLUNEBJSGLNJHR-NRFANRHFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.55, ALogP 4.14, HBA 5, HBD 1, PSA 77.1, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1
InChIKey: KRYRXOFLKKRMIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.52, ALogP 2.16, HBA 4, HBD 1, PSA 100.78, QED 0.81
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)C(=O)c1ccco1)NCc1ccc(F)cc1
InChIKey: YZMXNBFNVCMCHS-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 384.38, ALogP 3.52, HBA 3, HBD 1, PSA 62.55, QED 0.68
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cncc(Br)c1
InChIKey: IZIXWVNADYYJCH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.06, ALogP 4.01, HBA 6, HBD 0, PSA 78.11, QED 0.57
Compound (SMILES): COCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: SZEZOABGFFNMRT-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.26, ALogP 2.94, HBA 5, HBD 1, PSA 85.61, QED 0.73
Compound (SMILES): CC1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C(=O)O)C1
InChIKey: NTEUUFPJLRNUGN-FNORWQNLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 347.46, ALogP 4.28, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CN1C(=S)SC(/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C
InChIKey: FOHOZHAJQRYSFG-PXNMLYILSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 314.86, ALogP 3.34, HBA 3, HBD 0, PSA 29.31, QED 0.28
Compound (SMILES): Cc1cccc(NCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C
InChIKey: JENDXUQVOYTXAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 0.58, HBA 7, HBD 2, PSA 99.12, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(SCC(N)=O)nc3c4ccccc4nc-3c2O)cc1
InChIKey: IVRJFRBOQOPDCD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.46, ALogP 3.21, HBA 7, HBD 2, PSA 103.26, QED 0.38