lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIKey: NGQRWWQHMCKDMP-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 = 10134.13 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.18, ALogP 0.41, HBA 9, HBD 1, PSA 126.28, QED 0.46
Compound (SMILES): CCOc1ccccc1N=NC1C(=O)N(C(N)=S)N=C1C
InChIKey: CGUDEHADYKCENA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.36, ALogP 2, HBA 6, HBD 1, PSA 92.64, QED 0.68
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NC(c1ccccc1)c1ccccc1
InChIKey: NSXGWPHJVDEZDJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.42, ALogP 3.21, HBA 6, HBD 1, PSA 107.13, QED 0.39
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCCN2CCCCC2=O)c1
InChIKey: AWAWBEXEZQVXKB-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 402.5, ALogP 0.51, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NN=C2CCCC2)cc1
InChIKey: QOGJFENWHIAYBD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.36, ALogP 3.64, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1
InChIKey: KWZGFVMLSABOGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.88, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCN=C(CN2CCCC2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CAPDANIYHPPRLZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.64, ALogP 2.05, HBA 6, HBD 2, PSA 107.94, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(O)nc(CSc3nnc(C(F)(F)F)n3C)nc2c1
InChIKey: IFFCPYLGBJKCTO-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 399.35, ALogP 2.56, HBA 9, HBD 1, PSA 103.02, QED 0.53
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: NCAVOTMEMZFWEF-PKNBQFBNSA-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 339.38, ALogP 4.25, HBA 5, HBD 1, PSA 85.13, QED 0.44
Compound (SMILES): COCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIKey: YUJAPHPTNZQHTO-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 387.53, ALogP 3.17, HBA 7, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: PTZPZELONRALLA-AMGIVPHBSA-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 490.56, ALogP 3.58, HBA 7, HBD 1, PSA 90.23, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1
InChIKey: QYURLYBFWXTBLC-CMDGGOBGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.28, ALogP 3.38, HBA 2, HBD 2, PSA 54.27, QED 0.87
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2C)sc(C)c1C
InChIKey: RKPGIOXJSHLXJB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.49, ALogP 3.27, HBA 9, HBD 1, PSA 99.25, QED 0.5
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCCC2)o1)c1ccccc1
InChIKey: APMSGTCDQCMQIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.41, ALogP 1.71, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: CPHPEVVWPKIKAA-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 481.56, ALogP 2.89, HBA 8, HBD 0, PSA 87.58, QED 0.44
Compound (SMILES): CCCc1ccc(C(=O)CCC(=O)O)cc1
InChIKey: ARAPWKABKMIXFP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.27, ALogP 2.69, HBA 2, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)CCC3
InChIKey: LVCOFZHJBKEZFR-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 277.33, ALogP 3.25, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cccnc3)CC21
InChIKey: QOAXLBFJIDGZTP-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 392.5, ALogP 3.83, HBA 6, HBD 0, PSA 50.19, QED 0.79
Compound (SMILES): CC(=O)c1cccc(OCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: KVBYHUNBNVMVMP-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 290.32, ALogP 1.6, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccc2ccccc2c1
InChIKey: JFIUVTHOBXMFCD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.37, ALogP 3.23, HBA 5, HBD 2, PSA 54.88, QED 0.56
Compound (SMILES): O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)C(F)(F)F
InChIKey: ZWFPLZCOFDXTTA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.34, ALogP 3.63, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1nc(Oc2ccc(Cl)cc2)c2oc3ccccc3c2n1
InChIKey: HYXYJIIGIOLTRA-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 310.74, ALogP 5.13, HBA 4, HBD 0, PSA 48.15, QED 0.51
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/N1CCN(c2ccccc2F)CC1
InChIKey: APSGNVNWVOSXGT-SQFISAMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.37, ALogP 2.63, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): O=C(NC1CCC(c2ccccc2)CC1)c1cccnc1
InChIKey: PNYFXLLUSAIPJS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.37, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)cc2)o1
InChIKey: JADMIWJINITSIH-NTISSMGPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.89, ALogP 4.74, HBA 5, HBD 2, PSA 80.73, QED 0.47
Compound (SMILES): CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIKey: IHBHYSXWDLWDQT-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 310.36, ALogP 1.63, HBA 8, HBD 3, PSA 128.23, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1C
InChIKey: SKSZRNNKGDHLFI-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 437.47, ALogP 0.38, HBA 7, HBD 2, PSA 127.18, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1
InChIKey: PZXZYNBIZMZIOU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.41, ALogP 2.79, HBA 5, HBD 0, PSA 62.47, QED 0.73
Compound (SMILES): COc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: VWBZRBIQAKYQDG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.95, ALogP 2.88, HBA 9, HBD 0, PSA 92.64, QED 0.41
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)c1C
InChIKey: UFDXDNHACFPLIC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.48, ALogP 2.72, HBA 4, HBD 2, PSA 91.65, QED 0.75
Compound (SMILES): COc1cccc(CNc2ccccc2O)c1OCc1ccccc1F
InChIKey: VYYYHPJUDXYOCY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.39, ALogP 4.73, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): C#CC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C.Cl
InChIKey: QKUQDHXZFVJVGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(NCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCC1)c1ccco1)c1ccco1
InChIKey: GPSQQLMZCYVXAK-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 493.52, ALogP 3.21, HBA 7, HBD 2, PSA 123.25, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NCCc2sc(C)nc2C)cc1
InChIKey: KIZWVVXUEDUWHE-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 274.39, ALogP 3.04, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCCN1CN=C(NS(=O)(=O)c2ccc(C)cc2)NC1
InChIKey: MYBSSKKRVKODSP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 296.4, ALogP 0.86, HBA 5, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1
InChIKey: PZBFVDOQRZMHCB-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 372.45, ALogP 3.8, HBA 6, HBD 1, PSA 77.5, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)cc1
InChIKey: HRFTVDVJYCOLES-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 337.45, ALogP 3.38, HBA 4, HBD 1, PSA 79.77, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: PFPWVWCQYFAJTM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.58, ALogP 1.48, HBA 7, HBD 2, PSA 102.42, QED 0.65
Compound (SMILES): N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: JAXTYXZVQMPHPD-SXGWCWSVSA-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 359.39, ALogP 3.16, HBA 4, HBD 2, PSA 87.14, QED 0.54
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)nc2)cc(OC)c1OC
InChIKey: LUBKFDZRPFLQBJ-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 397.39, ALogP 3.21, HBA 7, HBD 2, PSA 111.92, QED 0.63
Compound (SMILES): COc1ccc(-c2nnnn2C(C)C)cc1
InChIKey: ZFOLQKPMFPWBBM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.26, ALogP 1.93, HBA 5, HBD 0, PSA 52.83, QED 0.79
Compound (SMILES): COC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: PRKKQIFQEAKSAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.28, ALogP 1.66, HBA 5, HBD 1, PSA 65.26, QED 0.89
Compound (SMILES): COc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: FRJWCEXOTGHDMH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.97, ALogP 2.41, HBA 8, HBD 3, PSA 141.95, QED 0.4
Compound (SMILES): Fc1cc(NCc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: WRHOXICHYVGGDP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 91080 nM (pChEMBL 4.039999961853027)
Descriptors: MW 308.36, ALogP 3.84, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1ccc(Cl)cc1
InChIKey: UGNXLOBQSOPLBJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.79, ALogP 2.89, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): c1ccc(COc2cccc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: IKWKOVXTRGCSEM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.47, ALogP 3.98, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1
InChIKey: JJJYGHOYKUXTEW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 81838 nM (pChEMBL 4.090000152587891)
Descriptors: MW 449.94, ALogP 4.04, HBA 6, HBD 1, PSA 81.81, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ncccn2)CC1
InChIKey: SKRDOLPYLFWOGB-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 0.87, HBA 6, HBD 0, PSA 75.63, QED 0.61
Compound (SMILES): C=CCNC(=O)C(=O)c1cccn1-c1ccsc1C(=O)OC
InChIKey: VSFCCJLQPAKHNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.35, ALogP 1.81, HBA 6, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): COCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIKey: BSMDIUQDKFVXFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.3, ALogP 2, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(NC2CCCC2)n1
InChIKey: QJSSMGLCJYZJIK-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 377.45, ALogP 3.72, HBA 6, HBD 2, PSA 92.94, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1
InChIKey: NYQGGYHYWJUSDO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.4, ALogP 4.48, HBA 4, HBD 1, PSA 68.53, QED 0.61
Compound (SMILES): Cc1ccc(-c2[nH]nc(N)c2N=Nc2cccc(Cl)c2C)cc1
InChIKey: MZEPJOYPJMJTRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.8, ALogP 5.34, HBA 4, HBD 2, PSA 79.42, QED 0.64
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: UQMGOTAIYXCCPK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.45, ALogP 2.47, HBA 6, HBD 2, PSA 96.87, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(NC(C)=O)cc3C2=O)cc1
InChIKey: NKAPTSJWRDHAHI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.31, ALogP 2.45, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1
InChIKey: AAZPTEPQCGVBRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.5, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)N1CCCc2ccccc21
InChIKey: NCCBUZSJSBWBSJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.86, HBA 5, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): Cl.OC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: CHTOBNYJEQFCHA-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 267.37, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCOC(=O)CCc1nn(C)c(=O)c2ccccc12
InChIKey: ZXWIPWYMNNFIKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.29, ALogP 1.43, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(CCSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: STJPUACLRGZEDZ-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 375.93, ALogP 3.71, HBA 4, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccc(Cl)cc4)o3)c2n1
InChIKey: LPPBNXJXJYXGBQ-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 420.68, ALogP 6.13, HBA 5, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): CCOC(=O)c1cn2c3c(c(F)c(F)c(F)c3c1=O)SC(N1CCCC1)=N2
InChIKey: NJZHBIVJQURLAN-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.38, ALogP 2.92, HBA 7, HBD 0, PSA 63.9, QED 0.58
Compound (SMILES): Cc1nc(S(=O)(=O)Cc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: ARZCVPHPFMSZAJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.82, ALogP 2.9, HBA 4, HBD 0, PSA 59.92, QED 0.82
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)c1
InChIKey: XRWRTVQJGXKDIA-RGEXLXHISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.56, ALogP 3.35, HBA 6, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C(NCC1CCCCC1)c1cc2ccccc2cc1O
InChIKey: UUSGBQTZGCXGLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.37, ALogP 3.86, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=P(Nc1nc2ccccc2s1)(c1ccccc1)c1ccccc1
InChIKey: LVFVWLAHOHPKBJ-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 350.38, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1
InChIKey: HWCWPIHXOTVAST-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.56, ALogP 2.06, HBA 6, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(Br)cc1
InChIKey: UVETXNJNVGROEK-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 358.19, ALogP 3.83, HBA 3, HBD 0, PSA 50.52, QED 0.7
Compound (SMILES): CCC(Oc1nc2ccccc2nc1-c1ccccc1NC(C)=O)C(=O)c1ccccc1
InChIKey: OIXLEZQIYWSTFE-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 425.49, ALogP 5.3, HBA 5, HBD 1, PSA 81.18, QED 0.41
Compound (SMILES): CCC(c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2nc1O
InChIKey: TUMVUIMFPYEELQ-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 434.54, ALogP 4.74, HBA 8, HBD 1, PSA 93.1, QED 0.45
Compound (SMILES): COc1cc(CNC2CCCCC2OC)cc(OC)c1OC
InChIKey: CNRAIZKPBXFGHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.41, ALogP 2.76, HBA 5, HBD 1, PSA 48.95, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIKey: PFEOSJLLZAVPGG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 3.17, HBA 7, HBD 0, PSA 66.24, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: ATBWIKKKUXNBHF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 254.28, ALogP 3.08, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CC1(C)CC(=O)C=C(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)C1
InChIKey: UBEOVSSSYNJKOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.47, ALogP 3.15, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C(OCc1ccccc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIKey: MVSGOROJTXWLIM-BWAHOGKJSA-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 407.47, ALogP 5.35, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): COc1cccc(Oc2ccc(OC)cc2C(=O)O)c1
InChIKey: AKUWKEDBFIWWMY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.27, ALogP 3.19, HBA 4, HBD 1, PSA 64.99, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCCC1.O=C(O)C(=O)O
InChIKey: ZZXBAGANHVZNIF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.6, ALogP 3.21, HBA 5, HBD 2, PSA 98.82, QED 0.59
Compound (SMILES): CC(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: HIKXDZKERDBQJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.35, ALogP 0.14, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: GXRNSAAGFRSIGA-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 265.26, ALogP 1.7, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(=O)NC2(N3CCC3=O)CCCC2)cc1
InChIKey: UEEPGZHEKMAKIU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 301.39, ALogP 1.98, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1
InChIKey: HJVSKAMYLKFVAK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.17, ALogP 3.34, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): COCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: BHFVUBUJTMXLAX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.34, ALogP 2.71, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1
InChIKey: JWKGJUNGSXUSKQ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.39, ALogP 1.84, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)CCC2
InChIKey: XJDADDAILHHGFN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 3.36, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NCc1ccco1
InChIKey: BFLRASOVKMVXKY-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 353.38, ALogP 2.56, HBA 6, HBD 1, PSA 86.36, QED 0.69
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)CSc3nnc(-c4ccccc4O)n3-c3ccccc3)ccc21
InChIKey: KZQXWTUGYIWTNY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.56, ALogP 3.56, HBA 9, HBD 2, PSA 106.97, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(C)c3)oc1C)C(=O)C1CCCN21
InChIKey: BPJVANKHKZLTFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 4.26, HBA 6, HBD 0, PSA 75.88, QED 0.57
Compound (SMILES): COc1cc(N=C(S)N2CCN(C(=O)c3ccco3)CC2)c(OC)cc1Cl
InChIKey: KMJUCOQGHMRASG-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 409.9, ALogP 3.33, HBA 5, HBD 1, PSA 67.51, QED 0.48