lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(S)=Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIKey: HNMWFJYMOZJDLF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 4.76, HBA 5, HBD 3, PSA 86.93, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)CN2CCC(C(=O)c3ccc(C)cc3)CC2)c(OC)c1
InChIKey: FGCUDDHIUHOEQF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.49, ALogP 3.55, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=C(NC(=S)NC1CC1)c1cccnc1
InChIKey: GEDUXYDPUDKIPP-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 221.28, ALogP 0.85, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CCCn1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2ccccc2c1=O
InChIKey: NMFKRNONQDVHAI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.85, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): CN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.Cl
InChIKey: HXJOAAIAYGLWCD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.5, ALogP 1.78, HBA 6, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1
InChIKey: BOLHXIDZIHQLOC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.4, ALogP 3.5, HBA 5, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1
InChIKey: VZDYCQYNASRRNX-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 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.48, ALogP 3.08, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: UNDBLGNMBLCRNJ-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 212.68, ALogP 1.76, HBA 3, HBD 1, PSA 38.49, QED 0.72
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIKey: VAONUUPBLIWRDC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.79, ALogP 2.69, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1
InChIKey: ODXYEBNEWHBIAH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.49, ALogP 2.47, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1
InChIKey: WJVGTXBBDMGZIE-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 339.44, ALogP 1.59, HBA 5, HBD 2, PSA 93.78, QED 0.62
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3cccc(Cl)c3)C(=O)c3ccccc32)no1
InChIKey: CJRMRSBDKFKORV-GZTJUZNOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.8, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/C=C/Nc3ccccc3)C2=O)cc1
InChIKey: NQZDSRHGZYFTQL-DSIZIARHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): CCn1c(S)nnc1CCCc1ccc(OC)c(C)c1
InChIKey: GVPSTMOLMZIYOH-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 291.42, ALogP 3.08, HBA 5, HBD 1, PSA 39.94, QED 0.83
Compound (SMILES): O=C(NCCCN1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: HVUIGOGGTRASFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.43, ALogP 3.37, HBA 8, HBD 2, PSA 150.96, QED 0.23
Compound (SMILES): O=C(NC1CCCCC1)N1CCCCCCC1
InChIKey: OOCFUXZSESFZOD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.37, ALogP 3.29, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)NC(=O)C1Br
InChIKey: VWSIERCXHTVBMY-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 395.26, ALogP 4.16, HBA 4, HBD 1, PSA 59.28, QED 0.66
Compound (SMILES): CC(C)(C)CC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: SVPMDAMJRLQRME-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.48, ALogP 4.09, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): COc1ccc(CCN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: FLKSMDIFWSKUAI-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 459.57, ALogP 4.49, HBA 4, HBD 1, PSA 62.21, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIKey: KMGBZJVYWMTNGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.4, ALogP 2.63, HBA 8, HBD 0, PSA 77.44, QED 0.59
Compound (SMILES): Cc1ccc(O)c(CCc2ccccc2)n1.Cl
InChIKey: ARPASNMOUUKDRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.28, ALogP 2.88, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: GSBKDBNSTMMVOG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.29, ALogP 3.67, HBA 5, HBD 0, PSA 40.85, QED 0.68
Compound (SMILES): CN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)C1CCS(=O)(=O)C1
InChIKey: MVLDTEVVLRFHMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.46, ALogP 0.53, HBA 7, HBD 1, PSA 109.85, QED 0.74
Compound (SMILES): CN1CC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O
InChIKey: HYLYATYAMMRYJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 1.36, HBA 3, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCCc1ccccc1
InChIKey: WAIRJPYCEDNBJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.55, ALogP 1.48, HBA 8, HBD 1, PSA 85.15, QED 0.55
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccn4)c32)c(OC)c1OC
InChIKey: INXFECVKGVGQOJ-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 405.41, ALogP 2.72, HBA 8, HBD 2, PSA 128.3, QED 0.66
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccc(F)cc1)C(F)(F)F
InChIKey: HPIVOIQGTGSIEG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.34, ALogP 3.59, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1ccc2nc(N3C(=O)C(c4c(O)[nH]c5ccccc45)=NC3=S)sc2c1
InChIKey: BQCLRUKYDJSGRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.46, ALogP 3.61, HBA 6, HBD 2, PSA 90.81, QED 0.51
Compound (SMILES): c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: ZGSWJXNQETVYBI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 280.37, ALogP 4.2, HBA 3, HBD 0, PSA 38.92, QED 0.83
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccc(F)cc2)n1
InChIKey: CYAQTWKBNHAHHY-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 264.22, ALogP 0.98, HBA 5, HBD 2, PSA 96.97, QED 0.81
Compound (SMILES): COc1cc(C=O)ccc1OCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: AHVUWZQQZBESHX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.32, ALogP 3.26, HBA 6, HBD 0, PSA 87.9, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(F)c(Br)c1
InChIKey: MEEFFYUZIUCGGQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.26, ALogP 3.51, HBA 5, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C
InChIKey: ICBYHFLDDMNODW-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 440.5, ALogP 2.17, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1
InChIKey: ADFIMHHULHIDCE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.37, ALogP 4.02, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(COC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NCCc1ccccc1
InChIKey: XOOXNWGRMZVHBF-IVRKQUHDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.45, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: YUXQEHZRQQXVJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.92, ALogP 2.56, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: CJGAHDGWPONGMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.97, ALogP 6.07, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(OC)c1
InChIKey: RDGDIEOECXBNJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.45, ALogP 3.29, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: FSASUQWWNOXEGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.49, ALogP 2.37, HBA 7, HBD 1, PSA 88.54, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccco1
InChIKey: SBZDESZGQNVZOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.23, ALogP 2.3, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12
InChIKey: IEHGJFDVBAXJAP-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 459.53, ALogP 3.69, HBA 6, HBD 2, PSA 92.25, QED 0.46
Compound (SMILES): CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: KCABGURKQYBMHO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.48, ALogP 3.28, HBA 7, HBD 1, PSA 89.46, QED 0.44
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NC1CCCCC1
InChIKey: PHVJQPSQVPSJQQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1nnc(C2CC2)s1
InChIKey: AJUQXBQLDDZQIY-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 350.83, ALogP 2.83, HBA 5, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: RBQKGGFKGONOMV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.42, ALogP 2.55, HBA 8, HBD 1, PSA 112.39, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: PAMFZXDOTIYYJM-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 315.38, ALogP 1.46, HBA 6, HBD 0, PSA 92.88, QED 0.62
Compound (SMILES): Cc1ccc(Cn2c(CN3CC(C)OC(C)C3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: ZLUVAQVLPYRUHA-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 397.48, ALogP 1.39, HBA 7, HBD 1, PSA 85.15, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1
InChIKey: SEIZGZQLOHKBLV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.13, ALogP 1.86, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: CKRYEHHWRCYSHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 3.03, HBA 7, HBD 1, PSA 84.25, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(C2NC(=O)NC2=O)cc1
InChIKey: CPXJADQXKOAHOP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.25, ALogP 1.35, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1
InChIKey: OSDPNILRUDVVOR-LFIBNONCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.4, ALogP 1.61, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): CCC(C)N=C(S)Nc1ccc(C(=O)OC)cc1
InChIKey: VOOXZQXIJVBGSN-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 266.37, ALogP 2.97, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1
InChIKey: FZSLITOVSXECPA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32
Compound (SMILES): Sc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: PRWBCAUIHYTNSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.31, ALogP 2.27, HBA 6, HBD 1, PSA 56.74, QED 0.73
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2
InChIKey: UZRHRDWLZQYPAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 2.48, HBA 4, HBD 1, PSA 75.59, QED 0.84
Compound (SMILES): Cc1cccc2c(CC(=O)O)noc12
InChIKey: ZIDJLIJDLKCTSV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.19, ALogP 1.76, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PAJUHKDYGLQWFS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.9, ALogP 3.28, HBA 7, HBD 1, PSA 99.4, QED 0.41
Compound (SMILES): CCCCCc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: SKFYOGQYWJYXHM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.5, ALogP 2.82, HBA 6, HBD 1, PSA 89.02, QED 0.69
Compound (SMILES): CCCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIKey: LJLZKOGLSAUBCZ-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 412.07, ALogP 5.38, HBA 2, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(C(C)O)nc2ccccc21
InChIKey: AGICZZATRJZWPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.42, ALogP 3.14, HBA 4, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): COc1cccc(OCCCCN2CC(C)OC(C)C2)c1.O=C(O)C(=O)O
InChIKey: LGSLKRWAPZOHPR-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 293.41, ALogP 2.96, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1O
InChIKey: BGULFGKRTYKBSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.7, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.52
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: HMTDZYGTHYGXHJ-ZXTIBJMCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.53, ALogP 4.82, HBA 5, HBD 1, PSA 73.81, QED 0.74
Compound (SMILES): CCCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: YUUHGOOEBBHKMI-BQYQJAHWSA-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 496.56, ALogP 3.39, HBA 8, HBD 1, PSA 101.68, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(=O)OC2CCOC2=O)cc1
InChIKey: NZMWHKFWDGMQNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.28, ALogP 2.28, HBA 4, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-NTMALXAHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: JCDTVGMPPNKKIW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: RTLMHOJYSNZDDT-JLHYYAGUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.89, ALogP 5.6, HBA 5, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1
InChIKey: DIVWHLURIOLEGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.46, ALogP 2.55, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC(SC(=S)N(C)C)C(=O)c1cc(Br)ccc1O
InChIKey: ARQWHKIUQXPZHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.29, ALogP 3.31, HBA 4, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1
InChIKey: FRMKOJQDPHZLBF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.44, ALogP 2.96, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1
InChIKey: MGVKTVBOXBTWNI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.46, ALogP 2.04, HBA 6, HBD 0, PSA 84.74, QED 0.77
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3o2)cc1OC
InChIKey: PYSOJCRRGQNERC-GASCZTMLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 3.69, HBA 6, HBD 0, PSA 74.03, QED 0.64
Compound (SMILES): O=C(c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: OSTARNDTDVKCCZ-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 477.41, ALogP 5, HBA 4, HBD 0, PSA 59.75, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])ccc3nonc23)c1
InChIKey: IKQCBXKLQVDSGQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  64458 nM (pChEMBL 4.190999984741211)
Descriptors: MW 317.22, ALogP 2.49, HBA 9, HBD 2, PSA 157.46, QED 0.42
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: GGKPVNOUDNNPDD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.85, ALogP 2.16, HBA 5, HBD 0, PSA 83.72, QED 0.79
Compound (SMILES): CCCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: GIKYZAKKCGQISB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 457.6, ALogP 3.68, HBA 7, HBD 2, PSA 114.08, QED 0.46
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIKey: QFDNUFFOHGSKGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.38, ALogP 2.9, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): COc1ccc(CC(=N)Nn2cnnc2)cc1
InChIKey: WXJXVAKYIPZGJD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 231.26, ALogP 1.05, HBA 5, HBD 2, PSA 75.82, QED 0.61
Compound (SMILES): ClC1(Cl)CC1Cn1c(C2CC2)nc2ccccc21
InChIKey: TZDQYMKTCZPXLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.19, ALogP 4.11, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1
InChIKey: RHPVSNXMCLMEIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.24, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIKey: AJBPDLMABYBLGS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.38, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): O=C(c1ccccc1)C1Oc2ccccc2C2CC(c3cccs3)=NN12
InChIKey: ZUXHVMXOTOYINI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.44, ALogP 4.5, HBA 5, HBD 0, PSA 41.9, QED 0.65
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1C
InChIKey: WIBUNQQHEKRONP-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 498.63, ALogP 3.51, HBA 7, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc2C)c1
InChIKey: BKDARSJWIMDNJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.48, ALogP 3.94, HBA 4, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)N3CCc4ccccc43)coc2c1
InChIKey: GMRYEXIYOQXJJS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.39, ALogP 3.12, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1
InChIKey: DTCXFVNEUDHVEB-XMHGGMMESA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.47, ALogP 6.23, HBA 5, HBD 1, PSA 83.43, QED 0.34
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccco1
InChIKey: VQAUZYZVDDQEIQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 2.75, HBA 4, HBD 1, PSA 79.62, QED 0.59