lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C1CC2CCC1C2
InChIKey: JIRQRODZGVGFKO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 405.56, ALogP 2.18, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCOc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1
InChIKey: WXZVEOMQTDKONI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.42, ALogP 4.23, HBA 5, HBD 0, PSA 47.9, QED 0.64
Compound (SMILES): CC(=O)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2nc1O
InChIKey: UBFDGFJFNNKPQF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.45, ALogP 4.15, HBA 3, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CC(C)Cn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2
InChIKey: QROOHCCIKGFUNB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.33, ALogP 2.38, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)NC(C(=O)Nc2ccccc2)c2ccccc2)cc1
InChIKey: UGBPZROAJWLIBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 4.1, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Br)o1
InChIKey: WVZSFVQRCMVHLP-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 298.18, ALogP 3.66, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NNC(=O)c1ccccc1F
InChIKey: DJGPBHFIFTWOMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.38, ALogP 3.08, HBA 5, HBD 2, PSA 93.46, QED 0.66
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: NGSJBFYUOILSOB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.53, ALogP 4.17, HBA 7, HBD 0, PSA 80.05, QED 0.39
Compound (SMILES): O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: HYBZPNZZAGTOKC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.3, ALogP 1.59, HBA 8, HBD 1, PSA 125.07, QED 0.53
Compound (SMILES): CC(CNC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccccc1
InChIKey: DBOKJTJQMCQRAX-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 305.38, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(CSc2[nH]cnc3ncnc2-3)n1-c1cccc(C(F)(F)F)c1
InChIKey: MMKNCVXKTFUWKO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.44, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)c1
InChIKey: ANGIKYBZIAREEJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.81, ALogP 4.18, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CC(C)CC1(C(=O)NCCc2c[nH]c3ccccc23)C=CCN1C(=O)c1ccccc1
InChIKey: ZDCKRWIBMKUEAB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.54, ALogP 4.32, HBA 2, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3NC(=O)C3CC(=O)N(c4ccccc4C)C3)n2)cc1
InChIKey: ALNWOEMLSCXYFU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): Cl.c1ccc(-c2nc(NCc3ccco3)c3oc4ccccc4c3n2)cc1
InChIKey: ALXRQBIDGDYTAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.37, ALogP 5.25, HBA 5, HBD 1, PSA 64.09, QED 0.48
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ONHBACUWLNRRHA-YHFKFMBFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.45, ALogP 4.4, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CC1C[C@@]2(NC(=O)NC2=O)C(C)CN1C
InChIKey: PTZHSPUSMKLXAU-HNQUHTCLSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 211.26, ALogP -0.08, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)n1ccc(-c2ccc(-n3ccnc3)cc2)n1
InChIKey: FJNHAVXYEQSETJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.36, ALogP 3.82, HBA 5, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): CCSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1
InChIKey: UHWSJFLFFIEREG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.21, ALogP 4.13, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21
InChIKey: WXVKUPMEDPTHBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.68, ALogP 5, HBA 5, HBD 1, PSA 57.28, QED 0.48
Compound (SMILES): CCCCc1nc(O)c2c3c(sc2n1)CCC3
InChIKey: BTVABVVRLVTNBX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 248.35, ALogP 3.23, HBA 4, HBD 1, PSA 46.01, QED 0.91
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(O)c(CN3CCCCC3)c2)c2ccccc21
InChIKey: UOWOGGFKPZGUTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.46, ALogP 2.94, HBA 5, HBD 2, PSA 82, QED 0.81
Compound (SMILES): O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: NWYVTNUXBZBFBI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.5, ALogP 3.85, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1
InChIKey: SSPUTHPBDOONBQ-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 341.39, ALogP 3.34, HBA 5, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: DAYKRWFSEVQELP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.41, ALogP 4.32, HBA 4, HBD 1, PSA 66.32, QED 0.55
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/c1ccccc1O
InChIKey: CXOKVBPWTHFGTN-XFXZXTDPSA-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 266.25, ALogP 2.58, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: UPIVGXXHRKOSBT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.38, ALogP 2.44, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccc5c(c4)OCO5)C[C@@H]1[C@H]32
InChIKey: BJKBHPZNLBKZFC-NTNQKNOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.48, ALogP 3.78, HBA 5, HBD 1, PSA 77.1, QED 0.82
Compound (SMILES): Cc1cc(C(=O)NN=C2C3CC4CC(C3)CC2C4)c2ccccc2n1
InChIKey: UPVXQEHUDGJGPQ-ATJXCDBQSA-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 333.43, ALogP 4.09, HBA 3, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)CN3CCN(Cc4ccccc4C)C3=O)CC2)cc1
InChIKey: ZQOOJYSSEMPEBQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.63, ALogP 2.57, HBA 5, HBD 1, PSA 68.36, QED 0.53
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccccc12
InChIKey: WTKMIKUCGVSMDD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1OC
InChIKey: LORVNFHDRBTOSA-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 430.48, ALogP 5.11, HBA 3, HBD 1, PSA 54.56, QED 0.49
Compound (SMILES): CCCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccco2)s1
InChIKey: RJVYGHHUJJGLNN-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 344.42, ALogP 1.69, HBA 7, HBD 1, PSA 105.4, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCOCC1)c1ccc2c(c1)OCO2
InChIKey: RGMGCPAFKUJFMB-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 529.59, ALogP 5.06, HBA 8, HBD 0, PSA 79.6, QED 0.29
Compound (SMILES): CNCC(O)c1cccc(OC(=O)c2ccccc2C)c1.Cl
InChIKey: QZRYPZYDCWQNGN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.34, ALogP 2.47, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1
InChIKey: UTGBBDTZQIWCRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.42, ALogP 1.31, HBA 7, HBD 2, PSA 141.96, QED 0.31
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(Nc3cccc(C)c3C)ncnc21
InChIKey: YRRMEHVIWMEZHQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.85, ALogP 5.14, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): COC(=O)C1=CN(c2cccc(Cl)c2)C=C(C(=O)OC)C1c1cccc(OC)c1
InChIKey: DDOYOGJJZUJWSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.86, ALogP 4.07, HBA 6, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): Oc1ccccc1C1=Nc2nc3ccccc3n2C(c2ccccc2)C1
InChIKey: ANQWQLGUIIXYDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.4, ALogP 4.86, HBA 4, HBD 1, PSA 50.41, QED 0.57
Compound (SMILES): CCC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O
InChIKey: MUAZTSKKTHDEDN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.38, ALogP 2.48, HBA 6, HBD 0, PSA 82.14, QED 0.6
Compound (SMILES): CCOc1ncccc1C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O
InChIKey: OREOIIRMUDEAKV-SDNWHVSQSA-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 403.49, ALogP 3.01, HBA 7, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCO2
InChIKey: TVOWLAWSSMFTRZ-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 430.42, ALogP 2.6, HBA 8, HBD 2, PSA 115.58, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(S)=NC(C)C)c1
InChIKey: DMPXUOPHMLMOKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.34, ALogP 2.58, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CNC(=O)/C(C#N)=C/c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O
InChIKey: LYMGYWLJIICTTO-CJLVFECKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.51, ALogP 3.55, HBA 6, HBD 1, PSA 90.5, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccc(Cl)nn3)CC2)c(Cl)c1
InChIKey: FXBGFRYLNMDVKR-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 354.2, ALogP 3.02, HBA 6, HBD 0, PSA 75.4, QED 0.62
Compound (SMILES): O=C(c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1)N1CCc2ccccc21
InChIKey: GVTUXOMWZLXUKG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.34, ALogP 3.44, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): COc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc(OC)c1OC
InChIKey: FNCPRAACSNIFBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.46, ALogP 3.01, HBA 6, HBD 1, PSA 83.09, QED 0.62
Compound (SMILES): COc1cc(C(=O)NCCSc2ccccc2)cc(OC)c1OC
InChIKey: KSXHPZRIUDKNSK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.44, ALogP 3.23, HBA 5, HBD 1, PSA 56.79, QED 0.59
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: NVOPYXRIWZDOIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.83, ALogP 6.04, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): C=CCN(Cc1cccc(OC)c1OC)S(=O)(=O)N(C)C
InChIKey: CUWYCLVVYKDTGM-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 314.41, ALogP 1.5, HBA 4, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: KUPZGRSUOLUOCG-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 280.3, ALogP 1.74, HBA 3, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(O)\C=C\c2c[nH]c3ccccc23)C1=O
InChIKey: OQLXZBCHTNEOPS-DBQILDTASA-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 353.38, ALogP 2.87, HBA 4, HBD 3, PSA 102.5, QED 0.44
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)o1
InChIKey: QWKHJDRZKJTBSE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.45, ALogP 2.3, HBA 6, HBD 1, PSA 105.4, QED 0.88
Compound (SMILES): CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: KDXISMANFPJVJY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 394.49, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1ccc(-n2c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1OC
InChIKey: DKGYDAYNISKFSA-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 518.6, ALogP 4.48, HBA 8, HBD 2, PSA 111.55, QED 0.26
Compound (SMILES): CCC(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIKey: NEGGFIVADCVCCU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.35, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C([O-])/C=C\[C@H](O)c1ccc(Cl)cc1.[Na+]
InChIKey: FOMSNJCIQOFNOT-RIDIQHLWSA-M
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.63, ALogP 2.01, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4cccc(N)c4)c3)cc(=O)oc2c1
InChIKey: MRAGZWIZZMAAIK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.41, ALogP 4.73, HBA 5, HBD 1, PSA 74.69, QED 0.41
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)c2cc3c(cc2o1)CCCC3
InChIKey: ABHTWRAHNNWKAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.47, ALogP 4.13, HBA 4, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1OC
InChIKey: XGAFAVGNPVXMPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.4, ALogP 2.5, HBA 4, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): Fc1cnc(Cl)nc1NC1CCCCC1
InChIKey: GFWGJIJIONAZTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.69, ALogP 3.01, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C1NC(=O)c2cc([N+](=O)[O-])cc3cccc1c23
InChIKey: CWVQFVQNUBOYEE-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 242.19, ALogP 1.63, HBA 4, HBD 1, PSA 89.31, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc1
InChIKey: OPGAFPSBAIKTQB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.69, ALogP 3.2, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3ccc(F)cc3)c3cccnc3)CC2)cc1
InChIKey: JEJDKGKWEDWUHY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.57, ALogP 2.53, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CCOc1ccc(N/C(SC)=C(/C#N)C(N)=O)cc1
InChIKey: GBPLUWXEPKZSLL-ACCUITESSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.35, ALogP 2.08, HBA 5, HBD 2, PSA 88.14, QED 0.61
Compound (SMILES): COC(=O)c1ccc(CSCC(=O)Nc2cc(OC)cc(OC)c2)o1
InChIKey: FBTUPNRJEQFIQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.41, ALogP 2.96, HBA 7, HBD 1, PSA 87, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: XRWQBMWOLAQVLE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): c1ccc(C2N3CCCN23)cc1
InChIKey: RDVKGBAGAJEUAP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 160.22, ALogP 1.62, HBA 2, HBD 0, PSA 6.02, QED 0.58
Compound (SMILES): CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIKey: PJIPPXKDOWSBLC-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 408.52, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1cccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1.O=C(O)C(=O)O
InChIKey: AZXIQBFYJPAZKT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.37, ALogP 3.92, HBA 5, HBD 1, PSA 72.99, QED 0.57
Compound (SMILES): CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: HPIBSZFABLCXJB-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 424.5, ALogP 3.75, HBA 7, HBD 1, PSA 75.38, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCOCC1
InChIKey: PJOMEJPWHQZLHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 2.08, HBA 7, HBD 0, PSA 96.23, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIKey: QFTPRHBHIKSHFR-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 469.61, ALogP 3.59, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: PZKJUGMBJJRQKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC1CCCN(C(=O)CSc2nc3ccccc3o2)C1
InChIKey: IYUMTMBVLGQOFJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.39, ALogP 3.18, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12
InChIKey: ZGJRIPYPWSYVCH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.34, ALogP 4.59, HBA 4, HBD 1, PSA 80.65, QED 0.54
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: LHWLVIAGMDULLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.59, ALogP 4.9, HBA 4, HBD 2, PSA 95.16, QED 0.43
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIKey: QNVDQASZSOCKQW-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 354.43, ALogP 3.77, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCOC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: XTOWJWXFVROZAD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.75, ALogP 1.8, HBA 7, HBD 0, PSA 79.01, QED 0.68
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc2c1
InChIKey: UAJSGUQVNZPOFS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 2.46, HBA 6, HBD 1, PSA 76.36, QED 0.69
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(CSCc2ccccc2)cc1
InChIKey: PHYYJJVKQGDKRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.51, ALogP 5.36, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)C2=COCCO2)cc1OCC
InChIKey: IEXCHODIYWICRD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.4, ALogP 1.77, HBA 6, HBD 1, PSA 86.33, QED 0.76
Compound (SMILES): COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12
InChIKey: LSNYVGMRRIFSQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.37, ALogP 3.36, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: CEUZPNLOWRYWGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.04, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: HIIBUWYNQJYUBX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.48, ALogP 3.82, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1
InChIKey: JHZMJULKFKFIMK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.98, ALogP 4.67, HBA 6, HBD 0, PSA 65.46, QED 0.42
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCOCC2)n1
InChIKey: DJBNIOUQCCLNGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.37, ALogP 1.04, HBA 8, HBD 2, PSA 98.42, QED 0.84
Compound (SMILES): O=C(O)c1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)c2ccccc12
InChIKey: ZMGQSROYJFSNGM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 490.93, ALogP 1.28, HBA 7, HBD 1, PSA 129.88, QED 0.57
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)c1ccco1
InChIKey: SNDASVKNYPFYJZ-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 266.75, ALogP 4.3, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): C=C[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: XYKKFBONWPZVCQ-IEZKXTBUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.46, ALogP 5.46, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cc(-c4noc(C)n4)ccc3C)CC2)c(OC)c1
InChIKey: IEVXZXMIHWNRAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.5, ALogP 3.72, HBA 7, HBD 1, PSA 92.96, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIKey: KZVXAJPRVLFFGE-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 415.49, ALogP 3.5, HBA 4, HBD 0, PSA 57, QED 0.66