lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1
InChIKey: YYPIRLSZECYZHW-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 334.42, ALogP 4.69, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: BHHMGVRHYGHMDJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.01, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1Cl
InChIKey: FJBRGFRNOVFDBP-ZROIWOOFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: JRQPHAYPLDKISU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): Cc1ccn2c(NC(=O)c3cccs3)c(-c3ccccc3)nc2c1
InChIKey: HYKRSPKKQWNLOD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21
InChIKey: GITNUAYFCLMUPR-LCYFTJDESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.34, ALogP 1.59, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)CC1c1ccc(Cl)cc1
InChIKey: HPCYQEAGRMZXIP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.64, ALogP 4.11, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: LCYUQYXFWWZKIS-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 347.47, ALogP 3.61, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CC(C)NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIKey: ZSYOYALYVPMOQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.39, ALogP 3.74, HBA 5, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIKey: CKCJWLSXMXMIQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.23, ALogP 0.04, HBA 4, HBD 2, PSA 106.69, QED 0.76
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)C2c2ccc([N+](=O)[O-])cc2)s1
InChIKey: XHXAFWUJUVYSLH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.46, ALogP 3.31, HBA 10, HBD 1, PSA 144.99, QED 0.33
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: OTKDJYCIEJJXHW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.41, ALogP 1.42, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)c1
InChIKey: AVBYCIHRCCYFCN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.43, ALogP 2.46, HBA 5, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(c4ccccc4)CC3)cc12
InChIKey: MDXSOWHZPGVQLM-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 447.61, ALogP 3.9, HBA 5, HBD 1, PSA 43.87, QED 0.61
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: SNTYGTPYBAOZDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.53, ALogP 2.99, HBA 8, HBD 1, PSA 101.04, QED 0.52
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
InChIKey: GYUPCMKBIUDSOZ-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 381.55, ALogP 4.52, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1
InChIKey: VZGUXSZZCFFTBB-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.38, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccc(OCCCCn2ccnc2C)c(C)c1.O=C(O)C(=O)O
InChIKey: MFZMQSDTBONBEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.36, ALogP 3.67, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1F.Cl
InChIKey: ONZPYEFPTFUAFB-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 363.86, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): C=CCN=C(S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RZYKVRGRXIZFKY-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 280.31, ALogP 1.3, HBA 4, HBD 3, PSA 96.63, QED 0.19
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: MTERPNRHCLUOQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 2.71, HBA 5, HBD 0, PSA 58.44, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: FJOFDPGVFFLTLF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.4, ALogP 3.23, HBA 5, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: HEUMCXPSYYMGME-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.57, ALogP 3.61, HBA 4, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: LPUGJRZEEYVUOV-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 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1
InChIKey: NPALUVKHMAHNNO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.78, ALogP 4.01, HBA 3, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)n1
InChIKey: GWAZXRLRABCKJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.41, ALogP 2.6, HBA 8, HBD 2, PSA 110.24, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccnc1
InChIKey: HCANACRHIQEWQF-BQYQJAHWSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 24150 nM (pChEMBL 4.619999885559082)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1
InChIKey: JBXLBQUMKOUYSF-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 419.48, ALogP 2.81, HBA 8, HBD 1, PSA 83.2, QED 0.7
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1cccc2ccccc12
InChIKey: BLKLEZSZGZHGRL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.4, ALogP 3.49, HBA 5, HBD 2, PSA 80.64, QED 0.4
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CN2
InChIKey: UARZRYIDZABYOF-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JJOJBADKVUQOSE-GOTSBHOMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 562.67, ALogP 3.78, HBA 7, HBD 3, PSA 139.48, QED 0.32
Compound (SMILES): N#Cc1c(C#N)c(O)c2ccccc2c1O
InChIKey: JJBQXTABLSZHGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.19, ALogP 1.99, HBA 4, HBD 2, PSA 88.04, QED 0.65
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C
InChIKey: KJEKZRLUDZNTHO-INIZCTEOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.25, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1
InChIKey: MHOGPRZILFEJCQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.43, ALogP 1.81, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: UXJZKTCTBSACSW-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 380.47, ALogP 2.81, HBA 7, HBD 1, PSA 103.26, QED 0.66
Compound (SMILES): CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: RRWSLQOFLCTJSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.87, ALogP 1.81, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C
InChIKey: RGBNNBXXRCHQSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.57, ALogP 1.11, HBA 9, HBD 1, PSA 113.32, QED 0.52
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: GYCVNQUWDNNAPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.21, ALogP 4.82, HBA 3, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): Cc1ccccc1N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: PQVNLAXIXQDBPY-INIZCTEOSA-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 292.34, ALogP 2.89, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccco1
InChIKey: NOICWUXZKYAVET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.51, ALogP 3.51, HBA 9, HBD 1, PSA 104.55, QED 0.34
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21.[I-]
InChIKey: JEWIQNFILJCFLZ-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.48, ALogP 4.79, HBA 2, HBD 0, PSA 24.19, QED 0.48
Compound (SMILES): COCCN=C(S)NNC(=O)c1ccco1
InChIKey: UJLOXWZXRWZWMS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 0.45, HBA 4, HBD 3, PSA 75.86, QED 0.24
Compound (SMILES): CCCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: KUJFVAYWLOYUSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 1.21, HBA 8, HBD 0, PSA 89.52, QED 0.7
Compound (SMILES): Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21
InChIKey: FXFNXFOOTORPKL-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 412.54, ALogP 2.97, HBA 8, HBD 0, PSA 76.8, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)oc2c1
InChIKey: FCVLTYALDWKRND-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): Nc1nonc1NN=C1CCCCC1
InChIKey: VFYWLVNRQKDHHQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 195.23, ALogP 1.38, HBA 6, HBD 2, PSA 89.33, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[n+](CC)c(/C=C/N(C)c1ccccc1)n2CC.[I-]
InChIKey: WNPKYSXIXONTDJ-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 0, PSA 38.35, QED 0.46
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(Sc2ccccc2)n1
InChIKey: YSYAQDCCXOXHSZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.3, ALogP 4.43, HBA 3, HBD 0, PSA 36.68, QED 0.82
Compound (SMILES): O=C(NC(=S)N1CCOCC1)c1cc2ccccc2o1
InChIKey: NJORFSANHYDEID-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 290.34, ALogP 1.78, HBA 4, HBD 1, PSA 54.71, QED 0.81
Compound (SMILES): COc1ccccc1CCNS(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: YPDBHTZQVGLKTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.43, ALogP -0.08, HBA 7, HBD 1, PSA 99.4, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc(C)c(N)c2C)c(C)c1N
InChIKey: XSZRDPTUXSHQFP-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 240.35, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.75
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)nn2)cc1
InChIKey: UVMVSZYSDAZBBI-GORDUTHDSA-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 228.25, ALogP 2.36, HBA 4, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): CC(C(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O
InChIKey: PAXWSBGXNSYLAB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.05, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: UWONKTWTNIYPQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.62, ALogP 5.51, HBA 5, HBD 1, PSA 63.05, QED 0.39
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIKey: SVCOUCNIDSPWEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.36, ALogP 1.69, HBA 5, HBD 1, PSA 92.51, QED 0.89
Compound (SMILES): CCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIKey: YJZZHJOWLMDHPY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 402.95, ALogP 4.3, HBA 6, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): c1ccc(-c2[nH]ncc2-c2nc3ccccc3[nH]2)cc1
InChIKey: DVAXNZRKQMDAOZ-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 260.3, ALogP 3.62, HBA 2, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N1CCCC2(CCCCC2)C1
InChIKey: ZUDUIVDMNJJWCM-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 373.57, ALogP 4.63, HBA 6, HBD 0, PSA 46.84, QED 0.79
Compound (SMILES): CN1C(=O)N(CN2CCCCC2)C2C1N(C)C(=O)N2CN1CCCCC1
InChIKey: QEZGYFJHHMHQNA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.49, ALogP 1.26, HBA 4, HBD 0, PSA 53.58, QED 0.75
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1
InChIKey: CYVOFGCGJOVYFG-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 415.44, ALogP 3.92, HBA 6, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ALOLQKUQFQNHEP-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 431.9, ALogP 4.79, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): CCN(CC)CC(O)Cn1c(-c2ccccc2Cl)nc2ccccc21
InChIKey: ACNLGPOKXXZHIW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.89, ALogP 4.06, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CCCN(CCC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1
InChIKey: KCLKFJVOXMQQQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.52, ALogP 4.6, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CSc2nncn2C)cc1OC
InChIKey: UQBVRGFKBWJWMX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.36, ALogP 1.56, HBA 7, HBD 1, PSA 78.27, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(O)nc4ccccc4c3n2C)CC1
InChIKey: KLPIMZZGYKXVRY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 2.78, HBA 6, HBD 2, PSA 96.69, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: FSCUIFYGXQKZEN-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.45, ALogP 1.8, HBA 6, HBD 3, PSA 118.75, QED 0.46
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1
InChIKey: GAPRSYVKBMTILY-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 341.63, ALogP 4.79, HBA 3, HBD 2, PSA 44.62, QED 0.82
Compound (SMILES): CCSc1nc(C)c(CCOc2cccc(C)c2)c(O)n1
InChIKey: BLVQDJRAEQNSBQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 304.42, ALogP 3.53, HBA 5, HBD 1, PSA 55.24, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1
InChIKey: VHTSZLREWQQDMO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 448.57, ALogP 3.01, HBA 6, HBD 1, PSA 66.81, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: WMPUWDFLFMCTAB-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 402.55, ALogP 3.31, HBA 6, HBD 1, PSA 68.09, QED 0.62
Compound (SMILES): CCC(CC)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: POAKINFZXXZAJZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.35, ALogP 2.17, HBA 5, HBD 2, PSA 99.62, QED 0.8
Compound (SMILES): CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(O)C#Cc1ccccc1
InChIKey: HMVLFUWQWMPWKQ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 395.55, ALogP 5.47, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]
InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 163.15, ALogP -0.72, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccccc1
InChIKey: IEZXRYHQLJDSFU-UYRXBGFRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.4, ALogP 5.48, HBA 3, HBD 0, PSA 42.25, QED 0.43
Compound (SMILES): CCCc1ccc(OCCNC(=O)C2CCCCC2)cc1
InChIKey: RMPAKJNVJRSLMK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.42, ALogP 3.71, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1-c1nc2cccnc2s1
InChIKey: JXYVQRHGHPQRIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 3.04, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: KLPGQKLHBQALKA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.45, ALogP 5.98, HBA 6, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)cc1
InChIKey: UVYJALIDEJSBQJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.47, ALogP 3.56, HBA 6, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(O)cc1C(=O)O
InChIKey: XKNVXDLOULQCTR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.32, ALogP 1.62, HBA 7, HBD 3, PSA 167.15, QED 0.28
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCCC1)c1cccs1
InChIKey: PWTGIJPJCGHWIT-ACCUITESSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.38, ALogP 2.73, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1
InChIKey: MDCCNZZFSZTWKV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.35, ALogP 3.81, HBA 6, HBD 0, PSA 75.11, QED 0.45
Compound (SMILES): CCSc1nc2c(c(=O)n1CC)SC(C)C2
InChIKey: PSBLLRNSAULUIY-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 256.4, ALogP 2.41, HBA 5, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)ccc1O
InChIKey: BBRGGYHKFUMBOV-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 367.36, ALogP 2.06, HBA 7, HBD 3, PSA 133.91, QED 0.64
Compound (SMILES): CCCOC(=O)C(=O)NNc1ccccc1
InChIKey: GUSGQHZGRGGJMU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 222.24, ALogP 1.08, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): Cc1nc2ccc3ccccc3c2o1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: QVERTCOMXVYJTC-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 183.21, ALogP 3.29, HBA 2, HBD 0, PSA 26.03, QED 0.53
Compound (SMILES): Fc1cccc(NC(=S)N2CCCCC2)c1
InChIKey: MGYWRHOEYMOXBT-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 238.33, ALogP 3.01, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1
InChIKey: SXOOYBILAWOAID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.55, ALogP 4.49, HBA 6, HBD 0, PSA 56.59, QED 0.47
Compound (SMILES): CC(C)CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: HCAOESZYCSFODM-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 352.5, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccco2)cc1
InChIKey: ZYSJOKKYDYWSAC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.45, ALogP 2.45, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl
InChIKey: NFZZGKCXDMFYKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.24, ALogP 2.78, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=S(=O)(NCCc1ccc(F)cc1)c1cccc2cccnc12
InChIKey: GTNCOZLNRMNMJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.38, ALogP 2.89, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1
InChIKey: VFSRTPQIFVEJGJ-SZCFDOLESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.53, ALogP 1.34, HBA 10, HBD 0, PSA 124.04, QED 0.43
Compound (SMILES): CCOC(=O)/C(C#N)=C1\C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ILSBZJQRTQRMSR-VLGSPTGOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.36, ALogP 3.07, HBA 4, HBD 0, PSA 70.4, QED 0.49