lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PXEAWBCDHQZUQK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.15, HBA 4, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: GVBRFADRDBJRML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.43, ALogP 1.86, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): Cc1nc(N)sc1N=Nc1ccc(Br)cc1
InChIKey: CLMHKUIJZLOVDX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.18, ALogP 4.21, HBA 5, HBD 1, PSA 63.63, QED 0.84
Compound (SMILES): Cc1nc(N=C(N)S)sc1C(=O)Nc1ccccc1
InChIKey: FFCGHMRVDNCOIZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.39, ALogP 2.58, HBA 4, HBD 3, PSA 80.37, QED 0.46
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CC(NC(C)=O)c3ccccc3)n2)cc1OC
InChIKey: RAXNUBGUMFGMSY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.51, ALogP 4.03, HBA 6, HBD 2, PSA 89.55, QED 0.57
Compound (SMILES): CC(C)n1c(COc2ccccc2)nc2ccccc21
InChIKey: VDAZLTRWMOIKGN-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 266.34, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1ccccc12
InChIKey: MJBXKUSBMWNPHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 4.19, HBA 8, HBD 1, PSA 92.49, QED 0.38
Compound (SMILES): O=C(Nc1cccnc1)c1c(F)cccc1F
InChIKey: HVCHIVMOEVVSIV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.21, ALogP 2.61, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(-n2c(C)nc3c(cnn3-c3ccccc3Cl)c2=O)cc1
InChIKey: VEHIEJLKEOVGFO-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 408.85, ALogP 3.71, HBA 7, HBD 0, PSA 79.01, QED 0.48
Compound (SMILES): CC1(c2ccccc2)CC2CC(c3ccccc3)N1O2
InChIKey: OHDUOGAHBVEMMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.36, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COC(=O)c1ccc(N=NNc2ccc(C(=O)OC)cc2)cc1
InChIKey: DFOAQDYVNHMJTD-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.31, ALogP 3.37, HBA 6, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCC2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: GJDAUOCFTWXPFT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 383.41, ALogP 1.48, HBA 8, HBD 1, PSA 135.4, QED 0.47
Compound (SMILES): O=C(O)CCCCCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIKey: OGKMCGKXYXLFMO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.34, ALogP 2.66, HBA 7, HBD 2, PSA 118.25, QED 0.44
Compound (SMILES): O=C(CCc1nc2ccccc2s1)NCc1ccccc1F
InChIKey: DXUVPBZCLJBWRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: RPSCHYBLUOUJPD-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccc(C)cc1
InChIKey: TYVJSAXUBHZRDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 4.01, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)OCc3ccccn3)o2)cc1
InChIKey: VAMMELHNLPVAGZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.37, ALogP 4.01, HBA 6, HBD 0, PSA 70.79, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)oc2ccccc21
InChIKey: FXOFJPWYJZZTSY-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 326.35, ALogP 2.31, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1
InChIKey: XEEBHRPVCVVXQV-JTQLQIEISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 1.99, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F
InChIKey: TYZVCMHCELQCPO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(N=C(S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1
InChIKey: OTPUAQIJMOJQBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.37, ALogP 4.89, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1
InChIKey: HTIIVIMKCGVGLX-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 535.69, ALogP 8.58, HBA 2, HBD 0, PSA 29.54, QED 0.2
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)CC1(O)C(=O)Nc2ccccc21
InChIKey: MZIDKDPPIHIDQR-ZVSIBQGLSA-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 319.36, ALogP 3.06, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1
InChIKey: RHPAJSYXPFRIMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.51, ALogP 4.11, HBA 8, HBD 0, PSA 86.67, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1
InChIKey: DHRIBOLCXJGVGV-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 361.36, ALogP 3.03, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCCC2)cc1
InChIKey: BNWHLHLUIBNZIC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.33, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSc2[nH]nc(C)c2[N+](=O)[O-])cc1C
InChIKey: GCJCCYJERREWQE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.37, ALogP 2.97, HBA 5, HBD 2, PSA 100.92, QED 0.5
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1
InChIKey: HTRYOZBPIJGRDO-UKTHLTGXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.33, ALogP 3.85, HBA 3, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NC1CC1
InChIKey: SBZILUMBMDHRGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.76, ALogP 3.32, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
InChIKey: SSWCYFNAIIGXBZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 3.11, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(-c2ccccc2)n1
InChIKey: FOWIXTXGHZOBNQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.41, ALogP 0.57, HBA 9, HBD 1, PSA 108.74, QED 0.55
Compound (SMILES): Fc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: UGCCEKUDCLQDAG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.32, ALogP 4.62, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): Cc1ccc(Oc2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIKey: VRINWXHBODHXIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.45, ALogP 2.47, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): NNc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(Cc1ccccc1)C3
InChIKey: HQMCIFZYDJVKRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.56, ALogP 3.81, HBA 7, HBD 2, PSA 76.18, QED 0.51
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: LGTTYYPNUGDLHT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.45, ALogP 5.16, HBA 4, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: WKMQTKDTSORNRI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 1.98, HBA 5, HBD 0, PSA 59.61, QED 0.74
Compound (SMILES): CCOC(=O)CSc1nc(C2CC2)nc2ccccc12
InChIKey: LZUVZBWJBCYLMS-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 288.37, ALogP 3.16, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C/C(=O)OCC
InChIKey: IFBXZGNMQKYVQK-WXUKJITCSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.46, ALogP 3.47, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: SNDKJCNAMXPNBX-VQHVLOKHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.29, ALogP 4.02, HBA 4, HBD 1, PSA 76.26, QED 0.58
Compound (SMILES): COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.[Cl-]
InChIKey: XBOKLTGCXJLJRG-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 467.54, ALogP 4.23, HBA 5, HBD 1, PSA 75.01, QED 0.44
Compound (SMILES): O=C(c1ccccc1F)N1CCCC(c2ccccc2)C1
InChIKey: SEONMRTYCREPFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 3.85, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CCn1c(=O)n(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc21
InChIKey: WHQJVZCGUFRTET-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.34, ALogP 1.96, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)CCN2CCCCC2)cc1
InChIKey: RLOBNPKHXIVGBC-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)CN=C(S)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: OTNVNDBQVWJVOT-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.51, ALogP 3.36, HBA 4, HBD 1, PSA 31.73, QED 0.53
Compound (SMILES): O=C(NN=C1C2CC3CC(C2)CC1C3)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: GNTQBUAYCZXFMI-XDOYNYLZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.53, ALogP 2.25, HBA 5, HBD 1, PSA 88.07, QED 0.76
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: YWDCSBYVJXJZRP-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 374.44, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1
InChIKey: JZOFFLLTCAGOLH-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 449.53, ALogP 4.17, HBA 5, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl
InChIKey: LWCIFKGKGNFGCE-BXTVWIJMSA-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 389.52, ALogP 4.5, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): Clc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: SODOWVAZXQRRTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.74, ALogP 3.01, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: XFFILBVOIUUCMG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.4, ALogP 4.11, HBA 5, HBD 1, PSA 73.47, QED 0.52
Compound (SMILES): Cc1nc(Cl)sc1C(=O)Nc1cc(F)cc(F)c1
InChIKey: HHDSRGJTDYYOJH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.71, ALogP 3.64, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOC(=O)C(C(=O)NCC1CCCO1)C1CCCCC1
InChIKey: ZUNCIQPPBOWVCU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.39, ALogP 2.04, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCOCCCNC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: NNSKWFGUHOVKQN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.36, ALogP 1.63, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): COc1cccc(C(=O)NC(Cc2ccccc2)c2ccc3c(c2)OCCCO3)c1
InChIKey: LNEDBGAPCZLNAJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.48, ALogP 4.57, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: TXUHRMCLKOJDLK-JLHYYAGUSA-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 364.42, ALogP 2.87, HBA 7, HBD 0, PSA 80.06, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1nc2nccc(C)n2n1
InChIKey: OPNWPMWPPYBFCS-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 267.29, ALogP 1.99, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): CC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccc(C)cc21
InChIKey: NIVLACLCCNTJGE-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 422.6, ALogP 3.97, HBA 5, HBD 1, PSA 47.94, QED 0.74
Compound (SMILES): CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: BSIFTHHGOAUOHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.55, ALogP 3.76, HBA 8, HBD 1, PSA 103.43, QED 0.2
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1
InChIKey: XDDASHLUTGKJHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.55, ALogP 2.86, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1
InChIKey: MSFGOQWOZASXSQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.36, ALogP 2.45, HBA 6, HBD 0, PSA 85.11, QED 0.77
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIKey: OLGHHUVEEVDXRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.38, ALogP 2.73, HBA 7, HBD 1, PSA 101.42, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: ZANHTWYIAJCREI-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 336.35, ALogP 3.89, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): OCC(O)CN1CCCC1
InChIKey: MFPZRSWYUKWRIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 145.2, ALogP -0.56, HBA 3, HBD 2, PSA 43.7, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: FMJDTZGMUPWSGQ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.51, ALogP 4.86, HBA 4, HBD 2, PSA 80.56, QED 0.57
Compound (SMILES): O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCCc1ccccc1
InChIKey: DHBMBWRDJAGIOH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.75, ALogP 3.66, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1
InChIKey: LTYADSYTJJJRLC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.95, ALogP 3.5, HBA 6, HBD 2, PSA 100.88, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: PZIRXMUAWSDESS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.42, ALogP 3.68, HBA 4, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: YTCZRKFMXLKHJV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 500.53, ALogP 5.11, HBA 7, HBD 0, PSA 106.78, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)cc1
InChIKey: CAZJARMMPOSFEH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 484.58, ALogP 1.95, HBA 8, HBD 1, PSA 102.64, QED 0.53
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2C1=O
InChIKey: DUJLNQRAEDJSGD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.47, ALogP 3.17, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HHKFMDNLCBZDJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.46, ALogP 3.41, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)cc1
InChIKey: OBLCQCWGKCZBFA-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 362.39, ALogP 4.16, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): CN1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: KHRADFFRCSEJCH-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 279.38, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cnccn1
InChIKey: JSMKPENZSFXFGT-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 297.34, ALogP 2.17, HBA 6, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: RBRSLSDXXMOOCE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 39873 nM (pChEMBL 4.39900016784668)
Descriptors: MW 380.44, ALogP 3.93, HBA 3, HBD 1, PSA 31.4, QED 0.8
Compound (SMILES): CN1/C(=C\C=C(/C#N)C(=O)Nc2ccccc2F)C(C)(C)c2ccccc21
InChIKey: ZYPWIKNESGKFPK-QIROLCGISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.42, ALogP 4.53, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): Cc1ccc(NC(=S)/N=C(\N)Nc2nc(C)c3cc(C)c(C)cc3n2)cc1C
InChIKey: FREDYIMKHFULMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.53, ALogP 4.3, HBA 3, HBD 3, PSA 88.22, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIKey: NHTCOYCPJRZKLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.46, ALogP 1.65, HBA 4, HBD 0, PSA 74.76, QED 0.82
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc[nH]n1
InChIKey: GEOFLACOSJKAKR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 215.3, ALogP 2.78, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: IXYDDKVCFOIVAW-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 365.43, ALogP 2.4, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COCCC1CCCCN1C(=O)c1cc(COc2ccc(C)nc2)on1
InChIKey: JUHGLYPSDFAUKP-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 359.43, ALogP 2.99, HBA 6, HBD 0, PSA 77.69, QED 0.76
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(F)c(F)c2)nc(C(C)C)n1
InChIKey: QZTWVDABLHWVLS-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 321.33, ALogP 3.2, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2N1
InChIKey: ATZFFRQNVVSXFM-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 359.77, ALogP 2.64, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(S)=NCc3ccc4c(c3)OCO4)cc12
InChIKey: CJFYWJWDLRRLMQ-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 436.54, ALogP 4.01, HBA 6, HBD 2, PSA 68.21, QED 0.37
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(F)cc1
InChIKey: GOQWZQZNKBNOJQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.45, ALogP 1.82, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WQMAYIATYHHFDG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.93, ALogP 3.47, HBA 4, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): CCOCCc1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
InChIKey: JICUHOFVUPQFBK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.4, ALogP 1.35, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1
InChIKey: ZMBOWTQMSVCZKU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 545.64, ALogP 2.64, HBA 8, HBD 2, PSA 147.66, QED 0.46
Compound (SMILES): Cc1nc2ccc(F)cc2c(O)c1SC(F)(F)C(F)C(F)(F)F
InChIKey: BLSZVXGOLURTQP-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 359.27, ALogP 4.97, HBA 3, HBD 1, PSA 33.12, QED 0.62