lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CN1c2ccccc2NC(=O)CC1C
InChIKey: QLROZEUYLDKMOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccccc1Cl
InChIKey: DAVQJYXFWUIYRH-XFXZXTDPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.7, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cl.Nc1ccc2c(c1)oc1ccccc12
InChIKey: IVINWYJZLOTUFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 183.21, ALogP 3.17, HBA 2, HBD 1, PSA 39.16, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccncc1)c1ccc(Cl)cc1
InChIKey: XREIWXALDBVKJI-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 268.73, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): S=C(NCc1ccco1)Nc1ccccn1
InChIKey: KEYHJXUZQYFDHO-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 233.3, ALogP 2.16, HBA 3, HBD 2, PSA 50.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(Cc2cn3ccccc3n2)CC1.O=C(O)C(=O)O
InChIKey: TVAJABJWUDMRAH-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.35, ALogP 1.61, HBA 5, HBD 0, PSA 50.08, QED 0.86
Compound (SMILES): CCCOCC(O)CCc1nnc(S)n1-c1ccccc1
InChIKey: CJQMGGFPAZWRSB-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.42, ALogP 2.28, HBA 6, HBD 2, PSA 60.17, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: YQPRQHWSJCZQCF-CAPFRKAQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.4, ALogP 5.17, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O
InChIKey: AATANFHXEWNWNX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.52, ALogP 4.18, HBA 8, HBD 2, PSA 92.93, QED 0.34
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(CCCCOc2cccc3ccccc23)CC1
InChIKey: PEOJGFLJALYOFA-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 378.47, ALogP 4.05, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(C)s1
InChIKey: BSQJKIWHYVGCEH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.4, ALogP 3.35, HBA 6, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CC(C)OCCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: KAANPPOOKKWNFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 2.58, HBA 5, HBD 1, PSA 65.26, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NCCN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: LNPNFKHRZRZERB-JWQCQUIFSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.5, ALogP 4.4, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc(N2CCOCC2)n1
InChIKey: XKXUWIIAACKXEG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.32, ALogP 3.06, HBA 5, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: PKKYBAIHAJQIQZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.57, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1
InChIKey: WDEFPDMYQXQTHY-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 401.46, ALogP 2.48, HBA 6, HBD 2, PSA 100.73, QED 0.72
Compound (SMILES): Cc1cc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2ccccc12
InChIKey: UDDGKMQBOSBVQC-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 435.52, ALogP 5.32, HBA 5, HBD 0, PSA 59.23, QED 0.41
Compound (SMILES): O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XKOYOZWWGPMEKE-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.79, ALogP 4.35, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): C=CCn1c(SCC(C)=O)nc2scc(-c3ccco3)c2c1=O
InChIKey: JEHFPHHGHFEUFY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.43, ALogP 3.59, HBA 7, HBD 0, PSA 65.1, QED 0.39
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1
InChIKey: ZRMSTKQDBUXLMW-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 506.58, ALogP 4.74, HBA 6, HBD 1, PSA 105.77, QED 0.26
Compound (SMILES): Clc1ccccc1CNc1[nH]cnc2ncnc1-2
InChIKey: JOKWOTYVMPTGJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.7, ALogP 2.57, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc2c(c1)OCO2
InChIKey: LKVZPZBYLDNRNG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.25, ALogP 1.51, HBA 6, HBD 1, PSA 76.99, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: PPANFAYTFMOTNW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.42, ALogP 3.71, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Cc1cccc(OCCOc2ccccc2C=C(C#N)C#N)c1
InChIKey: HLTQBLGTOSKQQZ-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 304.35, ALogP 3.88, HBA 4, HBD 0, PSA 66.04, QED 0.6
Compound (SMILES): O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1cccc(C(F)(F)F)c1
InChIKey: SYHHDVQLXZEERO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 525.47, ALogP 4.48, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: VHDNIJJGWWLOIF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 2.94, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Nc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: PBQSDQFDPQKLLV-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.16, ALogP 2.67, HBA 6, HBD 1, PSA 83.03, QED 0.86
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: RQIXNJMNDVUAKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.54, ALogP 5.07, HBA 8, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): CSC1=NS(=O)(=O)c2c(C)nn(C)c2S1
InChIKey: KEFXWJITMPPIKH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.37, ALogP 1.24, HBA 6, HBD 0, PSA 64.32, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C.[I-]
InChIKey: NRQZRFXIQMRNMR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21
InChIKey: NKBHSMIJJQRLMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.34, ALogP 1, HBA 6, HBD 1, PSA 94.2, QED 0.77
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: QDCSZEPGRRVZLO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.58, ALogP 4.12, HBA 7, HBD 0, PSA 77.96, QED 0.56
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: BRQXMEIMCPFFSX-SIKLNZKXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.44, ALogP 3.88, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): Cc1cccc(Oc2ncnc3oc(-c4ccccc4)cc23)c1C
InChIKey: YCJSWRJJVXCMCT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.36, ALogP 5.3, HBA 4, HBD 0, PSA 48.15, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C
InChIKey: JSRTXPSEKQNQQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.44, ALogP 3.55, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): COC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1C(C(=O)OC)CC2
InChIKey: ZJMJTLFMPPKEKC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.22, ALogP 2.48, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QHAHZGZRURXRQU-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 415.99, ALogP 3.63, HBA 4, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): CCOC(=O)c1c(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)sc2c1CCCC2
InChIKey: RQSWPHQVVDXLRY-RVDMUPIBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.55, ALogP 3.69, HBA 7, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: VWZDTZHYRYPGHC-RGEXLXHISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.57, ALogP 4.57, HBA 5, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)n1Cc1ccccc1
InChIKey: FFCYAGZZQDETHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.42, ALogP 4.18, HBA 6, HBD 1, PSA 89.64, QED 0.42
Compound (SMILES): O=C(Nc1nnc2n1CCS2)c1ccc(Br)o1
InChIKey: ZESHXTLJIOCCNH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.15, ALogP 1.99, HBA 6, HBD 1, PSA 72.95, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCC(C)CC3)c(C)cc2C)cc1
InChIKey: DDNXSGVEPBWMTE-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 450.63, ALogP 3.86, HBA 4, HBD 0, PSA 74.76, QED 0.69
Compound (SMILES): Cc1cnc(C(=O)Nc2nnc(C3CC3)s2)cn1
InChIKey: CVIXRKWMOKLGBJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.31, ALogP 1.77, HBA 6, HBD 1, PSA 80.66, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)nc3C)cc12
InChIKey: AGFWYRJIAJSVTE-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 462.55, ALogP 3.82, HBA 8, HBD 1, PSA 91.4, QED 0.38
Compound (SMILES): CCn1nc(NC(=O)COC)c2cc3cc(C)ccc3nc21
InChIKey: ZGNSAMFGDQSSEJ-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 298.35, ALogP 2.5, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1
InChIKey: BFCNIOLRCHODJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.3, ALogP 1.6, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)c2ccco2)cc1
InChIKey: HLADKWQVXVEQCN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.45, ALogP 2.91, HBA 5, HBD 2, PSA 101.55, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(-c2csc(NC(=O)CN3CCC(C)CC3)n2)cc1
InChIKey: LBVZJVQHGRYEID-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5318 nM (pChEMBL 5.269999980926514)
Descriptors: MW 387.51, ALogP 3.66, HBA 6, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: NLIIOQVXQNLTNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.95, ALogP 4.27, HBA 6, HBD 2, PSA 115.59, QED 0.69
Compound (SMILES): Cc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1
InChIKey: FBEIRJYMEOMXFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 2.52, HBA 8, HBD 1, PSA 98.73, QED 0.41
Compound (SMILES): CCCCCn1nnc2c(=O)oc3ccccc3c21
InChIKey: LHDPKWKYGBRRCX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.29, ALogP 2.73, HBA 5, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIKey: RKGMMDHXCGCHAQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69501 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 434.49, ALogP 3.04, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2=NCCS2)cc1Cl
InChIKey: FUXODYGFMVOKKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.74, ALogP 2.48, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)c1
InChIKey: UKPUXOJXROFIMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.59, ALogP 4.82, HBA 8, HBD 2, PSA 112.76, QED 0.35
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccco1
InChIKey: NWZMQXVXEVYQFP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.32, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: AKBBTWZOSWMKEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.82, ALogP 4.36, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccnc(NC(c2ccccc2O)c2oc(CO)cc(=O)c2O)c1
InChIKey: FHXJAOWZPUKPTO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.36, ALogP 2.45, HBA 7, HBD 4, PSA 115.82, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(C)s2)s1
InChIKey: MKZWIGWOTWLTAQ-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 238.34, ALogP 3.07, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(C)(C)[C@@H]1C=C(C(=O)Nc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: NIXQRTKMJXXOKQ-KNQAVFIVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.63, HBA 4, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1
InChIKey: NMEKSKJYUMLFBG-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 387.49, ALogP 3.6, HBA 6, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIKey: YKIRPCCPQBQNCY-ACFHMISVSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inhibition of mitoxantrone efflux after 30 mins by flow cytometry relative to control
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1cccc(Cl)c1
InChIKey: YLPBIISHELCFJM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.79, ALogP 3.99, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): [O-]c1n[n+](-c2ccc(Cl)cc2)cc2ccccc12
InChIKey: WENMELRXJYNJOM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.69, ALogP 2.24, HBA 2, HBD 0, PSA 39.83, QED 0.63
Compound (SMILES): Nc1nnc(SCCCC(=O)c2ccccc2)s1
InChIKey: OCNGOTLSEVSHLJ-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 279.39, ALogP 2.88, HBA 6, HBD 1, PSA 68.87, QED 0.5
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NNC(=O)COc3cccc4ccccc34)c2c1C
InChIKey: DLSURAUEEASJAH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.56, ALogP 3.78, HBA 7, HBD 2, PSA 93.21, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCc2ccco2)on1
InChIKey: FOVJPRMNBVQNEO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.2, ALogP 1.51, HBA 4, HBD 1, PSA 68.27, QED 0.83
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1
InChIKey: ANWGELFMPTZVER-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.33, ALogP 4.54, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: LGBTZTVEMHLZST-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.57, ALogP 5.57, HBA 7, HBD 1, PSA 91.56, QED 0.35
Compound (SMILES): CC1CCCCC1n1c(=S)[nH]c2ccccc2c1=O
InChIKey: LWNRFDYFXURUJL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.39, ALogP 3.81, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)Nc3nncn32)cc1
InChIKey: KSYPNTQQWJUKCB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 271.28, ALogP 1.11, HBA 5, HBD 2, PSA 88.91, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1
InChIKey: ZNZUODPKZHQOOI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.54, ALogP 3.78, HBA 7, HBD 0, PSA 59.31, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C
InChIKey: WYPKFYTWTHDTTB-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 326.4, ALogP 3.55, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)NCc3ccco3)C2)c1
InChIKey: FLOVLUQIVWNEBW-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 330.34, ALogP 2.11, HBA 6, HBD 1, PSA 82.29, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1cccc(C(=O)O)c1
InChIKey: JVBIRLVMIFBNBF-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 279.3, ALogP 4.59, HBA 3, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NC)cc1
InChIKey: JBILMYYIQJRUAV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 1.2, HBA 5, HBD 3, PSA 113.18, QED 0.72
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: KWZCGVHYBVWGGP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 366.74, ALogP 2.78, HBA 4, HBD 3, PSA 113.37, QED 0.57
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCC3CCCO3)c3cccc1c23
InChIKey: LFWMTORGXHLWHR-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 332.38, ALogP 1.86, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: OKULZUFJSDIYHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 0, PSA 83.72, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: ZHVKQRSPCUAPAK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.84, ALogP 3.5, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2O)C1
InChIKey: QARQYDLAFMZYSL-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 291.35, ALogP 2.12, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: OYZIARHZUUOVRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.56, ALogP 4.88, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCN1CCN(CCOCCOc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: GESCEGAWIKYDEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 1.72, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CS(=O)(=O)n1nc(C(=O)N2CCOCC2)nc1N
InChIKey: JNMNSFSYFYFBCU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.29, ALogP -1.86, HBA 8, HBD 1, PSA 120.41, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: MCELMSQHTKQYLN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.85, ALogP 3.74, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2)no1)Nc1cccnc1
InChIKey: NNDPRNSFRNDCEU-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 308.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.91, QED 0.76
Compound (SMILES): COCC(=O)N(C)c1nnc(-c2cnc(C)cn2)s1
InChIKey: SWRKOIXWIFRIRS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.33, ALogP 0.91, HBA 7, HBD 0, PSA 81.1, QED 0.83
Compound (SMILES): COc1cccc(-c2noc(-c3cccs3)n2)c1
InChIKey: NWPANAJPHRXMQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.3, ALogP 3.47, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(C(CCc2ccc(C)o2)NC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: IVJLXXWAGHTOIS-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 424.5, ALogP 5.11, HBA 5, HBD 2, PSA 81.96, QED 0.5
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FSRUHDZUPSDNLS-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 389.43, ALogP 3.29, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)nc2S)cc1
InChIKey: KNTRTQJGFCKVTM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.45, ALogP 4.24, HBA 6, HBD 1, PSA 45.51, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nc3ccc4ccccc4c23)cc1OC
InChIKey: QGRKLIDDUPCAJK-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 359.38, ALogP 4.77, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)c2c1
InChIKey: YWFLWLKDSWNFJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.61, ALogP 4.59, HBA 4, HBD 0, PSA 39.68, QED 0.59