lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCN(CC4CC4)CC3)no2)c(Cl)c1
InChIKey: SGHJVPQJYBWXCR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.88, ALogP 3.08, HBA 6, HBD 0, PSA 68.04, QED 0.7
Compound (SMILES): CCOC(=O)Cc1nnc2c(Nc3ccccc3F)nc3nonc3n12
InChIKey: DGZRNUIBWGZCQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.31, ALogP 1.65, HBA 10, HBD 1, PSA 120.33, QED 0.53
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: DOFIDSAUNIUPOY-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 266.3, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIKey: BXGVSWPUZPIBFF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.54, ALogP 3.17, HBA 6, HBD 0, PSA 83.72, QED 0.59
Compound (SMILES): C1CC2CN(c3nc4nonc4nc3N3CCSCC3)CCN2C1
InChIKey: WBZDNGXNPLFLJM-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 347.45, ALogP 0.85, HBA 9, HBD 0, PSA 74.42, QED 0.79
Compound (SMILES): SC1=Nc2ccccc2C1
InChIKey: IGJWTYFTQNHSEK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 149.22, ALogP 2.2, HBA 1, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): CCS(=O)(=O)NCCc1cc2c(OC)ccc(OC)c2nc1O
InChIKey: HHJLZERFEVYSQE-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 340.4, ALogP 1.44, HBA 6, HBD 2, PSA 97.75, QED 0.79
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1.Cl
InChIKey: PXYAOIZZXACXHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 5.14, HBA 6, HBD 2, PSA 88.32, QED 0.42
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(C(=O)NCCSCc2ccco2)cc1)c1ccccc1
InChIKey: HTJGUCZNRITVAK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.58, ALogP 3.91, HBA 5, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O
InChIKey: CTIUPHADXOXJFH-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 340.35, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C1CCN(C(=O)CSc2ccc(Cl)cc2)N1
InChIKey: LKQVZRPJVIKVPN-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 270.74, ALogP 1.7, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(NC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)C1CC1
InChIKey: DKYNBFMDHMEDSY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.37, ALogP 3.53, HBA 4, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): C=CCOc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1
InChIKey: MRDUBEDIONBAEX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 2.83, HBA 6, HBD 1, PSA 82.59, QED 0.81
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1ccc(Br)cc1
InChIKey: YBCZFMFZZNLLRH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.18, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: YIDZICMZXQLOHO-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 437.52, ALogP 3.16, HBA 5, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1
InChIKey: QLUVZAPLFQGAJY-LDADJPATSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.54, ALogP 4.02, HBA 6, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC)c4ccccc4)CC3)c(C)o2)cc1
InChIKey: YOTKGXVAXWZDGD-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 474.65, ALogP 5.07, HBA 5, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): O=C(NCC1CCCO1)c1csc(Nc2cccc3ccccc23)n1
InChIKey: FJCYPDFJUKXMTC-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 353.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(O)c(CCC(C)C)c(O)n2)cc1OC
InChIKey: DUGAITCMAKNUMW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.55, ALogP 2.94, HBA 8, HBD 3, PSA 113.8, QED 0.36
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1
InChIKey: NWEWDDXGNMBTNC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.77, ALogP 2.37, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: XXHQQBJZACLQPR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.96, ALogP 6, HBA 4, HBD 1, PSA 36.47, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1
InChIKey: XNDYOEBPNXWNSN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.46, ALogP 2.77, HBA 7, HBD 1, PSA 98.25, QED 0.65
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: UESUPTUYWBOUFZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.5, ALogP 1.56, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: VZRANQWCTXAOHD-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 431.56, ALogP 4.93, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): COCCCn1c(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCCC2)c1C
InChIKey: VUWDOZJHPHSJJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.57, ALogP 5.35, HBA 4, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1
InChIKey: VPRKLZUEBMLUCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.43, ALogP 1.33, HBA 7, HBD 1, PSA 106.82, QED 0.56
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1C
InChIKey: WZHDQRJHJSWJIT-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 388.9, ALogP 3.5, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(COc1ccccc1Br)c1ccc(O)cc1O
InChIKey: LDDWVJINSMJWQT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.14, ALogP 3.12, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): CCCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1
InChIKey: GSJMJFSSXYQMHT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.45, ALogP 2.08, HBA 7, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1
InChIKey: HQLRXDLXEAUGCZ-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 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)cs2)c1
InChIKey: FUQOVCVDCXGSGP-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 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC
InChIKey: VTATYOXQEOTTFW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.47, ALogP 4.54, HBA 9, HBD 1, PSA 124.47, QED 0.37
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccco1
InChIKey: KTPQOUKFQUCYCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.22, ALogP 2.75, HBA 4, HBD 1, PSA 85.38, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1
InChIKey: WPXSJEKAEPOHKN-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 513.65, ALogP 3.19, HBA 8, HBD 3, PSA 140.64, QED 0.42
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc(OC(F)F)cc1
InChIKey: APZFSZQPTHDMPA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.3, ALogP 2.39, HBA 6, HBD 0, PSA 57.01, QED 0.61
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(Cc3cnc(SC)nc3)C2)cc1
InChIKey: JMKYGLITQYQCCJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.55, ALogP 4.02, HBA 6, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CC(=O)NCCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: LZMCGAPBUOVWSP-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 349.39, ALogP 1.96, HBA 5, HBD 1, PSA 81.06, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)C1
InChIKey: SJUNUJVHOPLROK-YBEGLDIGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 390.46, ALogP 2.65, HBA 7, HBD 1, PSA 88.43, QED 0.62
Compound (SMILES): COc1ccc(N2CC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2=O)cc1
InChIKey: HNMSMOIDLOHZBI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.5, ALogP 2.47, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YLGNUGAHLUSIIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.3, ALogP 3.13, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1C
InChIKey: OFUZKQAUTNCHRE-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 295.37, ALogP 3.27, HBA 5, HBD 0, PSA 58.68, QED 0.73
Compound (SMILES): CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3CCCCl)C1=O
InChIKey: GKDYSUKVEUYVEI-NTCAYCPXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.88, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCCCCC1
InChIKey: GPXUPTGDYDNUQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.8, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O
InChIKey: JCUQLBFYUSWHNG-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 315.33, ALogP 2.72, HBA 5, HBD 2, PSA 69.27, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C
InChIKey: OWUOQDAAMCGYJQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.49, ALogP 3.02, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1ccc(N=C(N)Nc2nc(O)cc(CSc3nnc(C)s3)n2)c(C)c1
InChIKey: KCSCWUBVNMKIKN-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 401.52, ALogP 3.31, HBA 8, HBD 3, PSA 122.2, QED 0.34
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IVSMUUVQRGVLRH-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 475.52, ALogP 4.7, HBA 6, HBD 0, PSA 93.89, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIKey: JWUISWHCMPDOFV-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 345.38, ALogP 1.28, HBA 4, HBD 2, PSA 95.58, QED 0.88
Compound (SMILES): Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(Br)cn23)cc1
InChIKey: XMAGZTAROQDSNP-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 379.26, ALogP 5.21, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cc1ccc(O)c(Nc2ncnc3ccccc23)c1.Cl
InChIKey: YOMDHQBHNJKPIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.29, ALogP 3.39, HBA 4, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)s2)on1
InChIKey: RUAZACKUJWWXFQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.48, ALogP 4.15, HBA 5, HBD 0, PSA 63.41, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)o1
InChIKey: GMSBOLABIKNIRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 1.25, HBA 6, HBD 0, PSA 77.05, QED 0.84
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2nc(C)nn2c1C)c1ccc(OC(C)C)cc1
InChIKey: RZCFCHXZAITMBD-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 467.57, ALogP 3.58, HBA 8, HBD 1, PSA 107.71, QED 0.45
Compound (SMILES): CC(C)N1CCN(Cc2ccc3c(c2)OCCO3)CC1CCO
InChIKey: JWSMUCYAEBDXHW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.43, ALogP 1.73, HBA 5, HBD 1, PSA 45.17, QED 0.9
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCC=C
InChIKey: DIOYUTZSFUHZTJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.42, ALogP 2.19, HBA 6, HBD 2, PSA 97.12, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccncc1)CC2
InChIKey: XQDHXVRVMKORAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.47, ALogP 3.95, HBA 5, HBD 0, PSA 51.66, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3O)[nH]n2)c1
InChIKey: IWSAKXPWZMTTBY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.35, ALogP 3.65, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): C=COCCn1c(=N)n(CCC)c2ccccc21.Cl
InChIKey: RYTQUJCLACHAIC-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 245.33, ALogP 2.49, HBA 4, HBD 1, PSA 42.94, QED 0.62
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1OCCC(C)C
InChIKey: GZDNHUXWCZPKKW-GZTJUZNOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.47, ALogP 3.32, HBA 5, HBD 1, PSA 80.58, QED 0.53
Compound (SMILES): COCC(=O)N1CCC(Oc2ccc(C(=O)NC(C)c3nc(C)sc3C)cc2)CC1
InChIKey: WUJJBHOPWIYDJO-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 431.56, ALogP 3.27, HBA 6, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)O
InChIKey: KVPJCUGKDHCHPC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.38, ALogP 1.24, HBA 6, HBD 1, PSA 109.82, QED 0.88
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1
InChIKey: PLHQDIXWDFDLEZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 307.4, ALogP 2.96, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: LJBBCDOEJSNWEZ-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 508.86, ALogP 5.15, HBA 4, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(Br)c(OC)c(OC)c1)CC(=O)N2
InChIKey: AMYVWAHDAZZPTB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.28, ALogP 3.96, HBA 5, HBD 1, PSA 66.02, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: IKVPOLNVUFKFCV-LDADJPATSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 66790 nM (pChEMBL 4.170000076293945)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: USJRSBYEUBALIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 5.24, HBA 2, HBD 2, PSA 48.91, QED 0.42
Compound (SMILES): Cc1cc(Nc2ccccc2Br)n2nc(C)nc2n1
InChIKey: PDKXHKFNIQRLDG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.18, ALogP 3.25, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: ZUODNWNKVGHGGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.58, ALogP 2.5, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIKey: HCOWRJAOQBUTIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.56, ALogP 1.34, HBA 9, HBD 0, PSA 94.6, QED 0.52
Compound (SMILES): C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1
InChIKey: LQLTXICPQFVKRR-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 = 54768 nM (pChEMBL 4.260000228881836)
Descriptors: MW 443.48, ALogP 4.33, HBA 8, HBD 1, PSA 96.53, QED 0.25
Compound (SMILES): O=C(COc1ccc(F)cc1)NN1C(=O)CSC1=S
InChIKey: BGUQCUVAPIZOBO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.34, ALogP 1.1, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc23)cc1
InChIKey: OMRUCSXLPQAINA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.53, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)n1-c1ccccc1
InChIKey: XIOXIQBSEZXPAV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.88, ALogP 4.27, HBA 5, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: YFCXCCTXUPQDKU-BUHFOSPRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.38, ALogP 2.34, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1
InChIKey: NSCADFKINJGRQK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 3.62, HBA 5, HBD 1, PSA 81.06, QED 0.85
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: ZYHKWDNXTVQWKE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.41, ALogP 4.49, HBA 6, HBD 0, PSA 65.97, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C(c3cccs3)c3nnnn3C(C)(C)C)CC2)c1C
InChIKey: BQPQYRCBUNHGPV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.59, ALogP 4.02, HBA 7, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCO3)CC1CCCO1
InChIKey: MVZRNDNJEBFNFX-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 435.48, ALogP 3.56, HBA 6, HBD 2, PSA 93.15, QED 0.62
Compound (SMILES): COc1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)ccc1C
InChIKey: COXBRPPASOVKAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.53, ALogP 5.05, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccc2)CC1
InChIKey: RKUYOAYQZMQNPT-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 408.89, ALogP 2.91, HBA 5, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1ccccc1Br
InChIKey: KFGKQHXTWCJRPU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 20880 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.18, ALogP 4.08, HBA 4, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): COc1cc(C(=O)OC(C)CN2CCOCC2)cc(OC)c1OC.Cl
InChIKey: PXGDAZHVJVDSRG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.39, ALogP 1.59, HBA 7, HBD 0, PSA 66.46, QED 0.7
Compound (SMILES): CN1CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1.Cl
InChIKey: QGJFWBYOZLJOFO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.36, ALogP 1.19, HBA 3, HBD 1, PSA 60.85, QED 0.83
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccco2)n(C)n1
InChIKey: KZJKMZGGFAAZHP-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 275.34, ALogP 1.92, HBA 7, HBD 1, PSA 61.67, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2C)CC1
InChIKey: YFGYUHBGUJOOLX-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 465.38, ALogP 4.13, HBA 4, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(OC)c1
InChIKey: SMKUKPVITGKCGS-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 362.39, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc(Br)o1
InChIKey: SUJPOGCFLVSXOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.15, ALogP 2.18, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCc1ccc(F)cc1
InChIKey: RXJOOSRKNDQMBU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.38, ALogP 3.89, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCn1cc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIKey: IOPONBAIRFWHHC-JXMROGBWSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.37, ALogP 2.79, HBA 5, HBD 0, PSA 81.27, QED 0.46
Compound (SMILES): COCCNc1nc(C)cc(-c2cc(C(=O)NCc3ccccc3)on2)n1
InChIKey: UUVLLYFMNIMRSH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.41, ALogP 2.43, HBA 7, HBD 2, PSA 102.17, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1
InChIKey: FAWXGTBXZFBOQE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.49, ALogP 1.71, HBA 5, HBD 1, PSA 84.94, QED 0.76