lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NC(C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: DMUCDHKIUOLCQD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.56, ALogP 3.52, HBA 7, HBD 2, PSA 110, QED 0.38
Compound (SMILES): COCCCN(CCCN)Cc1ccco1
InChIKey: NNEIPPGWCDZOCN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 226.32, ALogP 1.47, HBA 4, HBD 1, PSA 51.63, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccc(F)c1)Nc1cccnc1Cl
InChIKey: ZCZKAMBXXCOXDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.7, ALogP 2.67, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: QUYBWLZKZHSABQ-JXMROGBWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.44, ALogP 2.92, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: SXNWTVXRNMIINH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.16, ALogP 3.65, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2c1
InChIKey: GANKKCSDAXWCPT-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 407.5, ALogP 3.4, HBA 6, HBD 2, PSA 84.71, QED 0.5
Compound (SMILES): Cn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21
InChIKey: KWYCUQBVCFWVJE-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 305.79, ALogP 3.22, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Br)cc1
InChIKey: SZZOQNMSEZJUSN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.28, ALogP 2.92, HBA 5, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIKey: FIEPATZCLFAOOE-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 368.69, ALogP 0.96, HBA 8, HBD 2, PSA 162.3, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN(C)c3ccccc3)o2)cc1
InChIKey: FSBKXGCTDHERMM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.54, ALogP 3.52, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2
InChIKey: BDQFWTZESHZRGW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.19, ALogP 3.93, HBA 4, HBD 0, PSA 43.07, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)n1ncc2cc(Cl)ccc21
InChIKey: GEPVQIRAVUZDOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.73, ALogP 4.08, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: NLTJHYFSIUKTOO-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 469.95, ALogP 3.68, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): Cc1ccc(CNC2=NCCCCC2)n1C
InChIKey: KBIRNGCAVCXVDP-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 219.33, ALogP 2.4, HBA 3, HBD 1, PSA 29.32, QED 0.81
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12
InChIKey: QMKWWQIXKVXLLN-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 470.59, ALogP 4.18, HBA 7, HBD 0, PSA 77.84, QED 0.48
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)NCCC3CCCCO3)c(C)c2c1
InChIKey: ONGZHCXCMBZZGQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.83, ALogP 4.39, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12
InChIKey: OHLODROAHJYBAE-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 340.43, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2c1
InChIKey: BWIZTPMRJHKAEC-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 427.53, ALogP 4.01, HBA 6, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): O=C(NC1CCCC1)C1CCN(c2nccs2)CC1
InChIKey: OSPHVADTUBWZKW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.41, ALogP 2.42, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: ITNTXIROJIKNAX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.34, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc2c1nc(O)n2-c1ccc(F)cc1
InChIKey: QABBINAFOHVOKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.35, ALogP 2.49, HBA 7, HBD 2, PSA 106.92, QED 0.59
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VXSFBMRXUSFAIT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 1.77, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): COc1ccc(Br)cc1-c1nc(C)c(C(C)=O)n1O
InChIKey: KSVBSBUYHUCSJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.16, ALogP 3.07, HBA 5, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC1CC(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIKey: HYKREYYJOYEFRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.27, ALogP 2.56, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MVNFAUPGPSNPTE-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 421.46, ALogP 5.77, HBA 5, HBD 1, PSA 81.16, QED 0.38
Compound (SMILES): Cc1ccc(O)c(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: RJGHPAYOFVCJQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.36, ALogP 5.15, HBA 3, HBD 2, PSA 45.15, QED 0.4
Compound (SMILES): O=C(COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1)N1CCCCC1
InChIKey: KNODQQRIIOFEJZ-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 430.55, ALogP 4.68, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CCc1sc(C(=O)Nc2ccc(F)cc2C)cc1C
InChIKey: UFMIKSMQGYGFRN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.36, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CNc1ccc(Br)cc1C(O)c1ccccc1
InChIKey: UANNCZVAVVEVCB-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 292.18, ALogP 3.57, HBA 2, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(c2c1)N(c1ccc(O)cc1)CC3
InChIKey: NPQZNMPPUASIAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 3.96, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): Clc1ccc(NCc2nnsc2Cl)cc1
InChIKey: CTDNYBZMTOMMOG-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 260.15, ALogP 3.46, HBA 4, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): NNC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1
InChIKey: MMKGYLNHNDMJPD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.31, ALogP 2.98, HBA 5, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CCCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIKey: HCGKIEHMBIYEGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 4.17, HBA 4, HBD 0, PSA 49.58, QED 0.63
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccccc1Cl
InChIKey: NSFKSJPWMKRTFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 4.7, HBA 4, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c[nH]1
InChIKey: VVNGCDVCDYPZRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.4, ALogP 1.45, HBA 5, HBD 1, PSA 82.71, QED 0.83
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: IANBWWKJDIHYFC-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 309.32, ALogP 3.86, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KNZNIXXAVBWKPN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.38, ALogP 2.38, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1
InChIKey: KHLQGTBTBLCMGX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 17624 nM (pChEMBL 4.75)
Descriptors: MW 379.51, ALogP 5.15, HBA 6, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): O=C(NN=Cc1ccc(O)cc1)c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIKey: AYMLSSWHFBVEOU-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 332.38, ALogP 2.49, HBA 3, HBD 2, PSA 65.57, QED 0.43
Compound (SMILES): CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCO)ccc1-2
InChIKey: ANRLXXGZJFTJHC-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 469.54, ALogP 0.12, HBA 8, HBD 3, PSA 147.81, QED 0.31
Compound (SMILES): CCN1C(=O)N/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C1=O
InChIKey: DREXTYSOGXHOAL-GZTJUZNOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 3.07, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1
InChIKey: VEJIFBFPDYXOTF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.25, ALogP 2.59, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1
InChIKey: AIUCUIILWJWUTQ-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 329.36, ALogP 2.36, HBA 5, HBD 1, PSA 67.18, QED 0.94
Compound (SMILES): Oc1ccc(CNCC2COc3ccccc3O2)cc1
InChIKey: WVOHRECPJRMTKM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCCCC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: JRIRCRMAURTFST-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.48, ALogP 1.66, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): C=CCN1CC(=O)C(c2ccccc2)=C1N
InChIKey: NCPSJTPXVYMGFO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 214.27, ALogP 1.38, HBA 3, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): CCOC(=O)CSc1ncc(OC)c(Sc2ccc(Cl)cc2)n1
InChIKey: IRQNEHIBXCPXQD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.88, ALogP 3.95, HBA 7, HBD 0, PSA 61.31, QED 0.32
Compound (SMILES): c1csc(-c2nnc(COc3ccc4c(c3)OCO4)o2)c1
InChIKey: OYWLLJQPZPCDEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.31, ALogP 3.11, HBA 7, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)OCC2CCCO2)o1
InChIKey: ZHIDMHREWBFMMI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 332.35, ALogP 3.2, HBA 6, HBD 0, PSA 67.13, QED 0.73
Compound (SMILES): CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(OC)c(OC)c1
InChIKey: HENVCCRVOYFIAR-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 461.97, ALogP 3.04, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): O=c1ccn(CCc2c[nH]c3ccccc23)c2c1CCCC2
InChIKey: KPMWKSNXHKSCLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.38, ALogP 3.45, HBA 2, HBD 1, PSA 37.79, QED 0.79
Compound (SMILES): C[n+]1cccc(CNC(=O)C=NO)c1.[I-]
InChIKey: ATPVLGUTPJKXMG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 194.21, ALogP -0.41, HBA 3, HBD 2, PSA 65.57, QED 0.3
Compound (SMILES): CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
InChIKey: DPJVGBPZGOCHQY-YFHOEESVSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.38, ALogP 2.78, HBA 4, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): CSc1ccccc1N=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: OPZGELKPYPXCJQ-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 342.41, ALogP 5.46, HBA 2, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1
InChIKey: YGVRVVBTSVYPJF-RSXGOPAZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.56, ALogP 4.9, HBA 4, HBD 1, PSA 59, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)C(C)C2)c(F)c1
InChIKey: CDLKKVADCGAYSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.36, ALogP 2.97, HBA 4, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(O)c3)on2)c(C(=O)OCC)c1C
InChIKey: JXDLKXPVBKRGSF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.47, ALogP 4.02, HBA 9, HBD 2, PSA 127.96, QED 0.52
Compound (SMILES): O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: JHNXFLXCVYNZER-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 441.33, ALogP 2.61, HBA 5, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2cc(C(C)C)on2)nn1Cc1ccc(Cl)cc1
InChIKey: LBCBQGSDTFMJOD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.83, ALogP 4.26, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: PWUJECRSOGGHHB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.4, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1
InChIKey: QRHMHIFEJIDEFD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.41, ALogP 3.77, HBA 7, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(Cl)cccc1Cl
InChIKey: MMTMHLFKQRYSQY-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 415.35, ALogP 5.34, HBA 5, HBD 1, PSA 56.73, QED 0.35
Compound (SMILES): CCOP(=O)(NC(c1ccccc1)c1nc2ccccc2nc1O)OCC
InChIKey: ZTWHWYVZPLZYIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.38, ALogP 4.2, HBA 6, HBD 2, PSA 93.57, QED 0.56
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2
InChIKey: IULGIBIDHWYYPN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.48, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1
InChIKey: OORGOYKNVOPPRY-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 382.85, ALogP 3.94, HBA 5, HBD 0, PSA 51.66, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(C3CCCO3)s2)c1
InChIKey: UBJYRCAJIWDHPI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.36, ALogP 2.65, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCOC(=O)[C@@H]1CCNC[C@@H]1c1ccccc1.Cl
InChIKey: BLNBLWBHPDETJV-OJERSXHUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 233.31, ALogP 1.94, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(C)c2)CC1
InChIKey: AMUDYVSKYZZLPK-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 351.45, ALogP 3.31, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1c(C2=CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1C
InChIKey: MSNRRAFVXCDFGL-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 400.93, ALogP 4.62, HBA 3, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): OCCC1CN(C/C(Cl)=C/c2ccccc2)CCN1C1CCCC1
InChIKey: QGZBQKDNTGJNSX-JXAWBTAJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.92, ALogP 3.58, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: QMILBIAZJSOIBX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.38, ALogP 4.93, HBA 3, HBD 0, PSA 45.79, QED 0.49
Compound (SMILES): CC1(C)C2CCC1(C)C1(C2)NC(=O)c2ccccc2O1
InChIKey: GYYGSDATUUQLDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.36, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIKey: GJIFEOFGHNWOJK-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 285.73, ALogP 3.56, HBA 4, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: CHQLBTMMAZLDHG-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 355.39, ALogP 5.02, HBA 3, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(O)cc12
InChIKey: WQJHISQILHXRNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.23, ALogP 2.47, HBA 6, HBD 1, PSA 106.47, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: ROURGIHXNPOSRK-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 433.57, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: FJUHKBCTXYHYND-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.24, ALogP 5.69, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): c1cncc(-c2nnc(-c3ccco3)o2)c1
InChIKey: LFCYAERDQCDLPE-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 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1
InChIKey: OGKNMSDIMTWQFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.36, ALogP 4.19, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): O=C(O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JJGPEMVLUHQHIV-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 695.27 nM (pChEMBL 6.159999847412109)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1c(F)cccc1Cl
InChIKey: VCXRTRIWENQPOX-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 382.84, ALogP 3.98, HBA 4, HBD 1, PSA 72.24, QED 0.43
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)c2c(F)cccc2F)CC1
InChIKey: FYVUYCZFLNTZRN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1ccc(N(CC(=O)O)C2SC(=O)NC2=O)cc1
InChIKey: GXHNVKMHIPKMAK-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.31, ALogP 1.2, HBA 5, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): CC1CC1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: MAPCDSWAEFTVIT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 3.95, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncnc2ccccc12
InChIKey: KBRDLKXTNABGIE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.59, ALogP 3.54, HBA 7, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCO1
InChIKey: JPSIHHYQIJOCMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.3, ALogP 2.32, HBA 6, HBD 1, PSA 94.36, QED 0.69
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2cccnc2)C3=O)cc1
InChIKey: WWKXRQJZVNKZDW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 451.42, ALogP 1.55, HBA 7, HBD 2, PSA 150.81, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)Cc2cc(O)nc(O)n2)cc1OC
InChIKey: JKQHOWLJVJQIGG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.34, ALogP 0.81, HBA 7, HBD 3, PSA 113.8, QED 0.69
Compound (SMILES): Fc1ccc(N2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: MGNBEMVWJYOMTH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.39, ALogP 4.19, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCCC1
InChIKey: ZFWDUMGAQDJYAE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.13, ALogP 2.69, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCCn1c(SCc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: JDMUFUINJWKLBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.6, ALogP 4.39, HBA 7, HBD 1, PSA 90.87, QED 0.44
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)NCCC3=CCCCC3)cc(C)c2c1
InChIKey: PXNCOQGETTXBEH-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 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.55, ALogP 5.26, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1
InChIKey: DIBFLOLYXJEVQF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 469.18 nM (pChEMBL 6.329999923706055)
Descriptors: MW 271.32, ALogP 3.24, HBA 2, HBD 2, PSA 70.16, QED 0.84
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: OOFBIHLHQLDVKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.5, ALogP 2.4, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4c(OC)cccc4c32)cc1
InChIKey: ASDMBUDPVLVAHA-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 320.39, ALogP 4.25, HBA 4, HBD 0, PSA 34.59, QED 0.72