lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)C2COc3ccccc3O2)cc1
InChIKey: DZMBWGIDAQHZED-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 299.33, ALogP 2.15, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-UITAMQMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21
InChIKey: ABMYNZIMQPLIFB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 2.97, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: QVVUVMSPQCFDOR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 421.48, ALogP 2.59, HBA 6, HBD 2, PSA 98.02, QED 0.47
Compound (SMILES): CCNc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: ZQACZYNPHFMROL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: IUXBELDMBILDLB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.24, ALogP 5.32, HBA 4, HBD 0, PSA 48.15, QED 0.58
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl
InChIKey: AQTMBBQQILDFOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.02, ALogP 4.72, HBA 7, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): CCCCCc1cc(O)c2c(C)cc(=O)oc2c1
InChIKey: JNQRCHFZDNUMRU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 246.31, ALogP 3.54, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIKey: QYQLQFGTVGIPED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.38, ALogP 1.41, HBA 5, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): CCc1ccc(OCC(=O)N(Cc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: IJMCCLDAFDTGGN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.58, ALogP 3.97, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: CKWXMLBTPQEDBB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  4023 nM (pChEMBL 5.394999980926514)
Descriptors: MW 440.5, ALogP 1.66, HBA 7, HBD 2, PSA 92.37, QED 0.68
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n32
InChIKey: LIIFDTHXUURYEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.4, ALogP 4.92, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2)s1
InChIKey: HMJBQBWHYQDVFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.45, ALogP 3.64, HBA 8, HBD 1, PSA 96.53, QED 0.4
Compound (SMILES): CN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O
InChIKey: ZTJNWWANFGWTCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.9, ALogP 3.73, HBA 7, HBD 2, PSA 108.31, QED 0.35
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)n[nH]c1O
InChIKey: CWEPOMLISBITJJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C
InChIKey: UPWFKLQAXNTZLR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 6318 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.77, ALogP 3.43, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: JGSYJNTXCFGEIK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.55, ALogP 4.13, HBA 8, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2
InChIKey: FWZWTRMLDHXBCM-WPIUFOALSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.6, ALogP 1.95, HBA 9, HBD 2, PSA 105.87, QED 0.41
Compound (SMILES): O=C(NCc1ccco1)c1cccs1
InChIKey: AUELCNAPLMONQW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.25, ALogP 2.27, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: JSUMINOYTNFNDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92461 nM (pChEMBL 4.033999919891357)
Descriptors: MW 367.32, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JPRJHJTVFVUJNP-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 420.9, ALogP 4.79, HBA 7, HBD 1, PSA 98.02, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1
InChIKey: RCWUTZDTRJIYDN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.41, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CS(=O)(=O)O.NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: DYNZICQDCVYXFW-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 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: JEQXBHICYNONBD-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.62, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1
InChIKey: PQXSLCDGLIVAHW-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 307.42, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: ZFWFZMYQXOKWIY-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2CC)cc1
InChIKey: FATHZHDEYWSUIL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.91, ALogP 3.64, HBA 6, HBD 2, PSA 85.25, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: HXIMYOURFIMZIK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.52, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccccc2OC)cc1
InChIKey: IAWASLNQJGZWGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.6, ALogP 2.53, HBA 8, HBD 2, PSA 106.42, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C(C#N)=C/c3ccccc3)CC2)cc1
InChIKey: DZCJEGQRVGZJMG-OBGWFSINSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.42, ALogP 2.95, HBA 4, HBD 0, PSA 56.57, QED 0.63
Compound (SMILES): COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIKey: QGIQTOZCQCYOJH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.61, ALogP 4.13, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1ccccc1Cn1c(SCC#N)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c1=O
InChIKey: BKCJFLZLUIUNSL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.58, ALogP 3.05, HBA 9, HBD 0, PSA 106.68, QED 0.37
Compound (SMILES): O=C(CCc1[nH]c2ccccc2c1Sc1ccccc1)NCCO
InChIKey: PCKHDGQBSIIPJS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.45, ALogP 3.36, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: BDGLMMJQDJGLHH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 287.34, ALogP 3.66, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccccc2)C1
InChIKey: BPAHUSSPQBTABF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.39, ALogP 1.69, HBA 3, HBD 0, PSA 60.44, QED 0.61
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)/C=C/c3ccccc3Cl)C(C)C)n2)c1
InChIKey: AATCEPCJGAEHLZ-VAWYXSNFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.89, ALogP 5.15, HBA 4, HBD 0, PSA 59.23, QED 0.54
Compound (SMILES): C=CCn1c(=S)[nH]c2cc(-c3ccccc3)sc2c1=O
InChIKey: GGENUWAINMQXJG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.41, ALogP 3.97, HBA 4, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OBRCOSPXDPXLRJ-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 478.26, ALogP 1.63, HBA 7, HBD 2, PSA 144.71, QED 0.24
Compound (SMILES): Brc1cccc(Cn2c(-c3cncs3)nc3ccccc32)c1
InChIKey: GYTGXAGBPWWPDL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: XGHMYAGRKKGWJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.37, ALogP 2.46, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2ccc(F)cc2)s1
InChIKey: PNTJYZVURJSNRA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.38, ALogP 2.89, HBA 5, HBD 1, PSA 57.05, QED 0.95
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CCCCCC2)c1
InChIKey: PLGDMMBGYBGNIP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.38, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Brc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: GHTDIOSUORRDJH-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 347.24, ALogP 4.79, HBA 4, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1Cl
InChIKey: WNRYAVFIIOQNJU-ZHACJKMWSA-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 322.8, ALogP 4.12, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccncc1
InChIKey: ZABPRYGHMHCWCX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 264.28, ALogP 2.69, HBA 4, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): CCc1ccc(-c2cn3nc(CC)sc3n2)cc1
InChIKey: SBXHZVLLTNPTLT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.36, ALogP 3.58, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIKey: TWCDBPAVCJNNEC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C)nc3nc(N)nn23)cc1
InChIKey: WIHJYQCYPHRVMR-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 239.28, ALogP 1.99, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): CCOc1ccc(C2C3=C(O)c4ccccc4C3=Nc3nc(N)nc(O)c32)cc1
InChIKey: KVPHCJRMTGESDF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.41, ALogP 3.71, HBA 7, HBD 3, PSA 113.85, QED 0.63
Compound (SMILES): Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1
InChIKey: XMJAYOZOYVQYFU-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 325.44, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: AEQSSYWSPJUEQQ-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 298.34, ALogP 3.32, HBA 5, HBD 0, PSA 45.51, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(Cc2ccccc2)cc1
InChIKey: GGVBKTNJGODJLB-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  7921 nM (pChEMBL 5.10099983215332)
Descriptors: MW 413.43, ALogP 4.35, HBA 6, HBD 1, PSA 86.48, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccccc1)Nc1ccccc1
InChIKey: XQQMUPLBIHVIBC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 5.61, HBA 3, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JALVESJFBAIXDX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.34, ALogP 1.92, HBA 6, HBD 1, PSA 87, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)COc3cccc(C)c3)sc2c1
InChIKey: CDAQCNCLEZRSCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.58, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C(=C\c1ccccc1)c1ccc2ccccc2n1
InChIKey: GVOXCUPVDMSYQW-QINSGFPZSA-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 303.32, ALogP 3.43, HBA 3, HBD 1, PSA 67.26, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(Nc2ccccc2N2CCOCC2)sc1Cl
InChIKey: LBGKYUFVDLSLDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.96, ALogP 4.21, HBA 7, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: CTEJPQUQWXEZKU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.28, ALogP 3.44, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): CCOc1ccc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)cc1
InChIKey: YMHINAJXKVTASY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 5.85, HBA 4, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): CC(C)c1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: OREMXDIGOYWKLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.58, ALogP 5.14, HBA 6, HBD 1, PSA 49.22, QED 0.62
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccccn1
InChIKey: GNBKAWFWYOEGQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 24110 nM (pChEMBL 4.619999885559082)
Descriptors: MW 268.34, ALogP 0.64, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: YOQISUXQHUFCLO-XDHOZWIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.41, ALogP 4.65, HBA 4, HBD 2, PSA 99.42, QED 0.43
Compound (SMILES): CCOc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1
InChIKey: BMDBYIFXZBCANB-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 324.45, ALogP 4.94, HBA 4, HBD 0, PSA 35.01, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1.Cl
InChIKey: FYIZOYQOKJUEGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.54, ALogP 3.04, HBA 8, HBD 1, PSA 105.48, QED 0.62
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)n1Cc1ccco1
InChIKey: LZBNWGJPANPZRZ-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 397.43, ALogP 4.6, HBA 7, HBD 0, PSA 74.06, QED 0.34
Compound (SMILES): CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: HRNWUCRQFANYOL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.4, ALogP 3.43, HBA 3, HBD 1, PSA 37.79, QED 0.82
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1
InChIKey: DECOIBSYHQSWSE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.97, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1-c1ccc(Br)cc1
InChIKey: RSDZMCFQJCVOLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.33, ALogP 3.91, HBA 7, HBD 2, PSA 94.03, QED 0.36
Compound (SMILES): Cc1ccnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIKey: IWHUWWSQDDVDFL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.23, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1cccc2ccccc12
InChIKey: FVNNRRJGTQAXGH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4398 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.41, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CCNC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: AFHZCUJMXKVMSF-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 255.32, ALogP 2.87, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QGZJJVMTJMWGFO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22782 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.54, ALogP 1.46, HBA 7, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): Sc1ncnc2c1cnn2-c1ccccc1
InChIKey: ZWJJSSALBGCODZ-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 228.28, ALogP 2.1, HBA 5, HBD 1, PSA 43.6, QED 0.51
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIKey: NMIZJKJUCUHEJT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.52, ALogP 4.46, HBA 6, HBD 1, PSA 84.83, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: NAUYBPDIGLSRCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): c1csc(-c2nnc3ccccn23)c1
InChIKey: UGOSYCFERMLZKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 201.25, ALogP 2.46, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(C)C3
InChIKey: OXTDIDZHDPESOG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.39, ALogP 2.91, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(CO)cc2)c(C)n1CC1COc2ccccc2O1
InChIKey: GHWIDOPAXYVAFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.48, ALogP 3.48, HBA 7, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNCc2ccccn2)c(C(=O)OCC)c1C
InChIKey: HKJUYDIDBIUBLJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.48, ALogP 2.53, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: XJIGWDXRGZQUIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 1.32, HBA 6, HBD 2, PSA 84.71, QED 0.75
Compound (SMILES): Cc1ccc(N2CCCn3c2cc(C)c(C#N)c3=O)cc1C
InChIKey: PEFIKNONXVSXLP-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 293.37, ALogP 3.19, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1C
InChIKey: JIOIWTLYQWYRTR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.35, ALogP 1.47, HBA 10, HBD 0, PSA 117.45, QED 0.52
Compound (SMILES): CCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: PXNZZPCFTJABRU-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 277.39, ALogP 4.03, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1
InChIKey: XKVZKEPQGBNCNA-RMKNXTFCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.35, ALogP 1.76, HBA 5, HBD 2, PSA 105.48, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)c1
InChIKey: ZCADHEMQUCMJDQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 399.5, ALogP 4.14, HBA 7, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): NC(S)=NN=C1C2CC3CC(C2)CC1C3
InChIKey: GTQQBRFIPRJNNW-RAXLEYEMSA-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 223.34, ALogP 2.04, HBA 2, HBD 2, PSA 50.74, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1
InChIKey: DYFLIZDYFKXDTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.3, ALogP 2.58, HBA 4, HBD 1, PSA 61.55, QED 0.67
Compound (SMILES): Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: AILWUYINOMCJRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 3, HBA 7, HBD 1, PSA 74.41, QED 0.7
Compound (SMILES): O=C(CCSc1ccc(Br)cc1)c1ccc(O)cc1
InChIKey: XKRQCXFHCLCIBC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3638 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.24, ALogP 4.52, HBA 3, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIKey: XBJWJLBOSJUSKB-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 336.44, ALogP 3.68, HBA 4, HBD 1, PSA 52.02, QED 0.58
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(Br)cc1Cl
InChIKey: KEAKWJXFKMKZFP-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 356.68, ALogP 4.84, HBA 2, HBD 2, PSA 37.28, QED 0.46
Compound (SMILES): Cc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XEFQYEIZGTWFCR-GXDHUFHOSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  153 nM (pChEMBL 6.815000057220459)
Descriptors: MW 368.41, ALogP 4.92, HBA 5, HBD 1, PSA 93.33, QED 0.49