lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)CN3CCOCC3)s2)cc1Cl
InChIKey: JXADNPCAVPLMKZ-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 365.89, ALogP 2.97, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): COc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KERKANPWIRULOP-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 292.29, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.57
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1
InChIKey: CFUAXSMTOZGNKU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1
InChIKey: ODOKSMLEXKTXEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.51, ALogP 4.05, HBA 6, HBD 0, PSA 61.92, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)COc2ncnc3sccc23)cc1S(=O)(=O)N(C)C
InChIKey: FVGCHNHHXRLARS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 2.27, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1
InChIKey: HOQBQHCDHVWAAY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.44, ALogP 3.96, HBA 7, HBD 0, PSA 73.81, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O
InChIKey: NRVMPNOWXMQODF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.56, ALogP 3.32, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1
InChIKey: OQILUCZKMMCJSH-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 373.48, ALogP 3.02, HBA 6, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1
InChIKey: OWXNHUCPLICVCC-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 362.35, ALogP 3.12, HBA 6, HBD 2, PSA 118.74, QED 0.43
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)cc1
InChIKey: GMQGNRQRMMKSDB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): COc1cccc(NC(S)=NN2C(C)CCCC2C)c1
InChIKey: ITZQHVJQAOKVES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.44, ALogP 3.57, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: XXAODJBLMPDYOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.42, ALogP 1.47, HBA 5, HBD 1, PSA 106.77, QED 0.8
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: HQQKBEXLNYPFJY-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.67, ALogP 4.21, HBA 6, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)cc1
InChIKey: NIUWDHSGBWOJQS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.48, ALogP 4.24, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIKey: ORADJBAIYQJRFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.49, ALogP 3.18, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): Cc1cccc2sc(NNC(=O)C3COc4ccccc4O3)nc12
InChIKey: NCQDKSXGONJCIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.39, ALogP 2.89, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): OC(C#CCN1CCCC1)c1ccccc1
InChIKey: UVFFBARLBVKJGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.3, ALogP 1.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: NHMMAEHDXJGRMT-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXSDXPQORHVTIJ-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 387.87, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: WEJUBSFTGTUOAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): N#CC(c1ccc(O)cc1)N1CCOCC1
InChIKey: ALBNAZLYPCNYDM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.26, ALogP 1.29, HBA 4, HBD 1, PSA 56.49, QED 0.81
Compound (SMILES): CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCCC)c(OC)c1
InChIKey: IAAHNQVFNZFKKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.51, ALogP 4.1, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccco2)cs1
InChIKey: JTPUIGOWKXQCIX-XYOKQWHBSA-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 312.78, ALogP 5.12, HBA 4, HBD 0, PSA 49.82, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nn(C)c(=S)s1
InChIKey: ZDEDDTGFWSAFBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.37, ALogP 1.87, HBA 7, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): Cn1c(NCC2CCCO2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: XJXJIGRPPHNXLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 369.43, ALogP 1.07, HBA 8, HBD 1, PSA 83.08, QED 0.73
Compound (SMILES): Cc1cc(C(F)(F)Cl)n2ncc(-c3ccccn3)c2n1
InChIKey: ATQQNMPFDBPFDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.69, ALogP 3.39, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): COc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: AYOAUIOJGPWVHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.51, ALogP 4.85, HBA 6, HBD 1, PSA 76.98, QED 0.23
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: TZFXXOHALJGFRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.54, ALogP 2.25, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIKey: VSTOLJCURCIUQL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.21, ALogP 4.04, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: BNALZWFZCXJAHQ-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 321.38, ALogP 3.39, HBA 5, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1
InChIKey: ITLLWIJIWXXGFG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 565.64, ALogP 3.94, HBA 7, HBD 1, PSA 93.48, QED 0.38
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cnc3sc(C)cn3c2=O)n1
InChIKey: NFFIYGVKFSKXEM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.44, ALogP 1.88, HBA 9, HBD 1, PSA 102.66, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)C1CC2CCCCC2CN1
InChIKey: UPZBXVBPICTBDP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.38, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1C
InChIKey: GUDGIYZYBUYYKY-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 349.39, ALogP 3.63, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): CCSc1nnc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: NGPWIESDBJWWPT-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 263.32, ALogP 2.39, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1
InChIKey: GNIGLSTZDXVIAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.81, ALogP 4.65, HBA 4, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): Cc1cccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])c1.Cl
InChIKey: HRZGGSPKQMDJSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 2.51, HBA 7, HBD 2, PSA 91.11, QED 0.38
Compound (SMILES): CCCc1nnc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)s1
InChIKey: CULYDDIZTWJTLE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.41, ALogP 2.32, HBA 7, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1OCC(=O)O
InChIKey: XWMJNTQUCIYCPW-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 400.43, ALogP 4.88, HBA 4, HBD 2, PSA 84.44, QED 0.46
Compound (SMILES): CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIKey: RZFZYQPXQKVPTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 2.67, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: NBTRTDRPWIOOKJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.39, ALogP 2.56, HBA 3, HBD 1, PSA 63.4, QED 0.94
Compound (SMILES): CCN(CC)c1nc(C(N)=O)cc(-c2ccccc2)n1
InChIKey: DAOJEQLQWZKXBS-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 270.34, ALogP 2.09, HBA 4, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1ccc(OC)c2[nH]c(C(=O)O)cc12
InChIKey: FJWNGDWJFIQNEG-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 221.21, ALogP 1.88, HBA 3, HBD 2, PSA 71.55, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3ccccc3Cl)n2)cc1
InChIKey: KCWPXZVVZGTMDR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.96, ALogP 3.68, HBA 7, HBD 3, PSA 121.28, QED 0.36
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(Cl)c1
InChIKey: NZHGVAHLWLIGBW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.96, ALogP 4.98, HBA 7, HBD 1, PSA 85.84, QED 0.4
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)c(OC)c2)S1
InChIKey: WQUZEDLZKAXQDZ-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 394.47, ALogP 2.6, HBA 8, HBD 1, PSA 97.65, QED 0.7
Compound (SMILES): CCOCCCN=C(S)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1
InChIKey: GSGIICSDZMTKER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.6, ALogP 3.95, HBA 5, HBD 1, PSA 64.75, QED 0.33
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(CCc2ccccc2)s1
InChIKey: QBSCWZMJLKQFDZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.45, ALogP 3.57, HBA 5, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: ZPXPMXLZTDRJBW-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 11243 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.39, ALogP 3.2, HBA 7, HBD 1, PSA 122.91, QED 0.86
Compound (SMILES): Oc1ccccc1N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: MVKBLCKLFOBLKU-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 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): Cn1nnnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: XPBZHWYHJQPPPP-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 351.44, ALogP 2.77, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCCCOc1ccc(C(=N)NO)cc1
InChIKey: PGZWETLFKWJPDA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.26, ALogP 2.17, HBA 3, HBD 3, PSA 65.34, QED 0.3
Compound (SMILES): COc1ccc(CC(=O)NC(C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1
InChIKey: JQSBENRUTKQWHO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 453.57, ALogP 3.36, HBA 7, HBD 2, PSA 98.14, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1OC
InChIKey: WCNHYGCJBGRUEU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.51, ALogP 2.58, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): Cc1ccc(C(c2sc3ncnn3c2O)N2CCCCC2)cc1
InChIKey: LSWDYGGBRDKXDR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.44, ALogP 3.38, HBA 6, HBD 1, PSA 53.66, QED 0.8
Compound (SMILES): O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: GPXZMSSNJWJING-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.35, ALogP 4.02, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: RKKYWZLPQUTGJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): CCc1[nH]c(C)c(C(C)=O)c1C
InChIKey: USXUHJDVFUTRSC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 165.24, ALogP 2.4, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): Br.N=C1c2ccccc2CN1c1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UIGGWYMDUPVGFS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.99, ALogP 4.32, HBA 5, HBD 2, PSA 85.73, QED 0.57
Compound (SMILES): Nc1n[nH]c(N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: TYXDAJJVWKUJGI-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 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.75, ALogP 1.37, HBA 5, HBD 2, PSA 74.07, QED 0.87
Compound (SMILES): CN(Cc1ccno1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: YAKVLGCZZHDRKL-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 402.45, ALogP 3.95, HBA 7, HBD 0, PSA 65.55, QED 0.47
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(-c2cc(C)no2)s1
InChIKey: URDDOBQRGILNAB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 3.52, HBA 6, HBD 1, PSA 81.43, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: BYYVUPFKOSQJLJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.47, ALogP 1.47, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): COc1ccccc1CC(=O)O/N=C(\N)Cc1cccc2ccccc12
InChIKey: HLPHIVACDBFVIE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.4, ALogP 3.45, HBA 4, HBD 1, PSA 73.91, QED 0.32
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: YGLSTAITAOGCBT-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 461.5, ALogP 4.27, HBA 6, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIKey: XDOLSWJSNIRYRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.43, ALogP 3.78, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N(C)C
InChIKey: AYIPSCLGNXVDIV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.4, ALogP 2.41, HBA 5, HBD 1, PSA 109.62, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCCC1
InChIKey: JCQNCITYQIFQMR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 196.29, ALogP 2.12, HBA 1, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCOC(=O)Nc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1
InChIKey: AGJGVJQIJQWBAK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 3.52, HBA 5, HBD 2, PSA 85.89, QED 0.84
Compound (SMILES): N#Cc1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MBBXAMSGTAWYPT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 2.92, HBA 6, HBD 0, PSA 71.27, QED 0.72
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCCc2ccco2)no1
InChIKey: OOSIUXJKLSZKGT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.42, ALogP 3.54, HBA 6, HBD 1, PSA 77.5, QED 0.62
Compound (SMILES): Cc1cnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: HSFGUGRHASQDRX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.86, ALogP 2.36, HBA 5, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): O=C(Nc1nnc(CC(c2ccccc2)c2ccccc2)s1)c1ccco1
InChIKey: JXGKYNLZYPSSRY-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 375.45, ALogP 4.76, HBA 5, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): CC(=O)c1cc(F)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZWQUWNQXDBQKIV-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 374.39, ALogP 2.9, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1C[C@H]2CC[C@H]1C2
InChIKey: VOOFDPQDAPUPJE-AAEUAGOBSA-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 366.34, ALogP 3.9, HBA 4, HBD 0, PSA 55.57, QED 0.82
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCOCC1
InChIKey: MIZDVFSMIFLLGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.57, ALogP 3.46, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): N#C/C(=C\c1cccnc1)C(=O)Nc1cccc2ccccc12
InChIKey: MAYMTFZAHCHBDE-LFIBNONCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.33, ALogP 3.78, HBA 3, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIKey: RYTKKLGQNUHBNL-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 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc2-3)cc(OC)c1OC
InChIKey: VLPKKAARDPZELN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 584.63, ALogP 5.81, HBA 8, HBD 2, PSA 113.58, QED 0.21
Compound (SMILES): CCOc1cccc2cc(C(=O)Oc3ccc(OC)cc3)c(=O)oc12
InChIKey: JDRSNGAZBWIMRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.33, ALogP 3.42, HBA 6, HBD 0, PSA 74.97, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2ccc(COc3ccccc3)cc2)cc1
InChIKey: YROMOPYSIKVXCC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.42, ALogP 3.98, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCc1ccc(Cl)cc1
InChIKey: GLKWQCBKASUZDP-LDADJPATSA-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 376.84, ALogP 5.39, HBA 4, HBD 0, PSA 55.14, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: ACOMPKZWPPRRFO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.4, ALogP 1.46, HBA 8, HBD 0, PSA 83.94, QED 0.53
Compound (SMILES): COCCNC1=NN=C(c2cc(C)n(CC3CCCO3)c2C)CS1
InChIKey: JINVFKMNJMECJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 2.33, HBA 7, HBD 1, PSA 60.14, QED 0.8
Compound (SMILES): CN1C(=O)/C(=C/C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-LFPVQMOXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): COc1ccnc(Oc2ccccc2)c1C(=O)N=CNOCc1ccccc1F
InChIKey: AGMBCXJFPCZASO-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 395.39, ALogP 3.91, HBA 5, HBD 1, PSA 82.04, QED 0.27
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)Nc1nc(C(C)(C)C)cs1
InChIKey: ZYRVECOSVHQEHR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.58, ALogP 3.44, HBA 6, HBD 2, PSA 88.16, QED 0.78
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCOCC2)c(Sc2ccccn2)cc1Sc1ccccn1
InChIKey: WTDIPFKWHIHYTD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.6, ALogP 3.5, HBA 8, HBD 1, PSA 109.69, QED 0.53
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)COc2ccccc2)cn1
InChIKey: ORIALTLIRBEUOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 3.26, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNC)c1.O=C(O)C(=O)O
InChIKey: WZZFGFJDKPYJOH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 2.07, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2ccccc2s1
InChIKey: RQCOSVHWBUMRCJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.91, ALogP 4.48, HBA 4, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): Cc1ccnc(NCn2nnc3ccccc32)c1
InChIKey: BXHNMSUFVJCUDH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.28, ALogP 2.2, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2ccc3nnc(C)n3n2)c1
InChIKey: PQNQHNUUNXUQJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.4, ALogP 2.25, HBA 6, HBD 1, PSA 89.25, QED 0.77
Compound (SMILES): c1ccc2c(c1)nc(NC1CCCCC1)c1nncn12
InChIKey: TZUFTCLRLURMCD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C2=CC(C)(C)NC(S)=N2)cc1
InChIKey: GITLKYJRYCQKHE-QPJJXVBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 3.26, HBA 3, HBD 2, PSA 33.62, QED 0.83
Compound (SMILES): CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: ASVBYLFHGDCLMC-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 294.31, ALogP 2.29, HBA 3, HBD 0, PSA 57.69, QED 0.82