lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCc2c(nc3ncnn3c2Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: CMFHQGPCFOZARL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.34, ALogP 3.89, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3cccnc3)nn12
InChIKey: XYOKHOQUHXTSPQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 435.53, ALogP 3.5, HBA 9, HBD 1, PSA 89.7, QED 0.38
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C/c1ccco1)c1ccccc1
InChIKey: VYXHAUOSETXWSN-CAPFRKAQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 4.18, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)n(CCO)c12
InChIKey: KYFFKLBLUZKIOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 517.47, ALogP 3.43, HBA 9, HBD 2, PSA 145.28, QED 0.24
Compound (SMILES): COc1ccc(-c2c(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: KDMSACVVPBXINL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.51, ALogP 7.42, HBA 4, HBD 0, PSA 41.52, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1
InChIKey: WXWXPVWQBACTPZ-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 424.46, ALogP 1.75, HBA 7, HBD 2, PSA 123.15, QED 0.4
Compound (SMILES): Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1
InChIKey: MWYJTJSJYKOZSD-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 317.44, ALogP 4.02, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c(C)n1CC1CCCO1
InChIKey: JJVQYGKEBXCDJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.59, ALogP 5.04, HBA 8, HBD 0, PSA 74.83, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: ARCJTCXIQFJWDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.81, ALogP 4.51, HBA 3, HBD 3, PSA 83.37, QED 0.62
Compound (SMILES): CCCc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: UVWOTTZGIWDSDI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.46, ALogP 4.66, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): COc1ccc(OC(=O)c2cc3ccccc3o2)cc1
InChIKey: IYFYVRZWHQFEKZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.66, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: SGEQUGSYPBOMNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.37, ALogP 3.91, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1
InChIKey: FHLRZZYYBVEOLL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.41, ALogP 3.11, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(O)c3c4c(sc3n2)CCCC4)c1N
InChIKey: AMHQKONAKLGMBG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.41, ALogP 2.22, HBA 9, HBD 2, PSA 116.15, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccco4)CC3)c3ccccc23)cc1
InChIKey: BHRQGUJVQWCXIL-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 398.47, ALogP 4.16, HBA 5, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1O
InChIKey: AFZGQCTYSNEGLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.14, ALogP 3.61, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): Cc1cc(CNC(=O)COc2ccccc2)c2ccccc2n1
InChIKey: HCGGGYWJQOEMGV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.24, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1
InChIKey: NIQVHLFWMULEPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: NRVYOMDZKFIHNC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.55, ALogP 2.55, HBA 9, HBD 2, PSA 116.76, QED 0.41
Compound (SMILES): COCCNCC(=O)Nc1nc(C)cs1.O=C(O)C(=O)O
InChIKey: IZAMCPJLOIOXOC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 229.3, ALogP 0.63, HBA 5, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4cccs4)n3)ccc21
InChIKey: UDHYAXRFPGGNHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.55, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=c1cc(CSc2nnnn2-c2ccc(O)cc2)nc2sccn12
InChIKey: JLGWAIBJIFJPRK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.41, ALogP 1.73, HBA 10, HBD 1, PSA 98.2, QED 0.55
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)NCc2ccccc2)cs1
InChIKey: XVLALRNQCHBCLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.48, ALogP 3.42, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(N)c3)nc2c1
InChIKey: XKDJQTPRYYOATP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: DLKXNPCFUREEPP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.51, ALogP 5.11, HBA 6, HBD 1, PSA 88.33, QED 0.38
Compound (SMILES): CCCc1cc(C(=O)Nc2cccnc2)no1
InChIKey: UNAQFYKQUAUQNP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.25, ALogP 2.27, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C
InChIKey: PNDLYDIYFZLGKE-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 314.41, ALogP 2.97, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1
InChIKey: VJLWMFCCVNKCMR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.5, ALogP 4.24, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)sc2c1
InChIKey: AZIBZDBUNORFDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.54, ALogP 2.89, HBA 7, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCCc1c(C)[nH]c2ccc(C)cc12
InChIKey: WTRKBPIHEASXFD-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 365.55, ALogP 5.41, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: BFVNAFCRUSVXRA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): Cn1c(NC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O
InChIKey: YXMRLWJUDLJHQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 1.38, HBA 5, HBD 1, PSA 73.1, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: GJNYMKXUOXFWKA-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 364.76, ALogP 3.77, HBA 5, HBD 1, PSA 66.82, QED 0.83
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3cccc(Br)c3)nc2c1
InChIKey: ZCQIFBDQOPZXLU-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 401.26, ALogP 4.22, HBA 4, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCC1
InChIKey: AYUABQVNUVYXHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.87, ALogP 4.51, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIKey: FFOZZMAUSJCHPS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.36, ALogP 3.22, HBA 5, HBD 3, PSA 102.78, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc(Cl)c2)cc1
InChIKey: VSOAYRFQTKQDCE-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 259.74, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC1=C(C#N)C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: HETPKUBINNOGBZ-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 298.35, ALogP 4.35, HBA 3, HBD 1, PSA 56.38, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2cccc(Cl)c2)c1
InChIKey: CFTPVXSVWRNDAG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: LNOHXHDWGCMVCO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.39, ALogP 0.45, HBA 10, HBD 5, PSA 176.12, QED 0.36
Compound (SMILES): NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: RTPSSVUZFOCYHZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 2.6, HBA 3, HBD 2, PSA 75.43, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cn1c(C)nc2ccccc21
InChIKey: RAQXMEIYUZVXHR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.4, ALogP 3.56, HBA 5, HBD 1, PSA 76.98, QED 0.44
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1
InChIKey: QKCZDXVCUUNDJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 2.44, HBA 6, HBD 1, PSA 76.83, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: ZOJWCPUTTBGCDW-ZHACJKMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 3.77, HBA 2, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)c1
InChIKey: XHCYOXYTVCQWBK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): O=C(O)CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: PLHJCQICLZZWLN-MDDLVQQVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.38, ALogP 1.96, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): COc1cccc2c(C)nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc12
InChIKey: SQUGJJIRURMMSN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.52, ALogP 3.64, HBA 11, HBD 2, PSA 118.83, QED 0.44
Compound (SMILES): CCOc1ccc(NC(S)=NNc2ccnc3cc(Cl)ccc23)cc1
InChIKey: BYSZGTMLSANILX-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 372.88, ALogP 5.01, HBA 4, HBD 3, PSA 58.54, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: WRZAHOLHCLGZJH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.4, ALogP 3.93, HBA 7, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CCC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Br)cc2)C1
InChIKey: NINGCGPPNDQCGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.15, ALogP 4.67, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3cccnc3)ccc12
InChIKey: MNZYLPINBRBBFE-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 364.4, ALogP 4.33, HBA 5, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIKey: QAXBAVPFXQUSCT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.42, ALogP -0.19, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2nn(C)cc2Br)cc1
InChIKey: VSYBOSBINAJABF-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 380.24, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2c1
InChIKey: VZJBHHOXDZROQU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 406.42, ALogP 2.69, HBA 6, HBD 3, PSA 126.95, QED 0.55
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ICEKYCFEJRZFJO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.71, ALogP 1.81, HBA 6, HBD 0, PSA 95.1, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIKey: GOWUBWYAUQFOOY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.25, ALogP 1.89, HBA 3, HBD 3, PSA 99.62, QED 0.76
Compound (SMILES): Nc1c(-c2ccccc2Cl)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: CHSTYASAQDSPGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.73, ALogP 3.68, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1
InChIKey: HBTUQKNEHKJUCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.95, ALogP 4.28, HBA 6, HBD 0, PSA 65.46, QED 0.45
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)ncnc32)cc1
InChIKey: APNRYKWFRXKNKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.96, ALogP 4.16, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1C
InChIKey: FNXSWNFVZZPNFP-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.4, ALogP 3.26, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CSc2ncccn2)c(C)n1-c1cccc(F)c1
InChIKey: GQIORGDPAKCSGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4, HBA 5, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: DCGUKHULKAAOPB-QBLSGNHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.73, ALogP 5.68, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)NNc2ccccc2)c1
InChIKey: LULLMBBFEHXWNU-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 339.78, ALogP 3.66, HBA 3, HBD 3, PSA 73.99, QED 0.49
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)cc(OC)c1O
InChIKey: GOHQOVRBUSUOGS-KPKJPENVSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.87, HBA 5, HBD 1, PSA 75.37, QED 0.87
Compound (SMILES): CC(C)=NNc1nc(-c2ccccc2)cs1
InChIKey: SIGXFKDDWLYFHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.32, ALogP 3.62, HBA 4, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: FWGGPUIEAQRLDJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.39, ALogP 3.03, HBA 6, HBD 1, PSA 84.24, QED 0.86
Compound (SMILES): O=C(CSc1ccccn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JNVCCIMUCXGAMA-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 347.87, ALogP 3.18, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)nc2n(c1=O)CCS2
InChIKey: WMSFKHMQPWDNKG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.19, ALogP 3.19, HBA 5, HBD 0, PSA 58.68, QED 0.76
Compound (SMILES): CCCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(S(N)(=O)=O)ccc21
InChIKey: AFDYPIPHTVUMJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 2.83, HBA 7, HBD 1, PSA 115.36, QED 0.44
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21.[I-]
InChIKey: DBDXRHKHWWJLOR-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.57, ALogP 6.12, HBA 3, HBD 0, PSA 7.12, QED 0.38
Compound (SMILES): O=C(CN(CCc1ccccc1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccco1
InChIKey: CDYJCCRLVFRYOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.52, ALogP 2.38, HBA 8, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): CCC1CCCN1Cn1cnc2c3cc(OC)ccc3nc-2c1O
InChIKey: SUNFBZOBYNFFHM-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 326.4, ALogP 3.08, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1C
InChIKey: CPUDFTXUFNNBOX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8070 nM (pChEMBL 5.0929999351501465)
Descriptors: MW 386.4, ALogP 2.96, HBA 7, HBD 2, PSA 118.77, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)nc1
InChIKey: ZWGJBYAPMBDVPV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 345.43, ALogP 4.92, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl
InChIKey: CWMTUEXMOZWHSH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 348.74, ALogP 3.86, HBA 6, HBD 1, PSA 86.73, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)N(CCc2c[nH]c3ccc(OC)cc23)C(=O)C1
InChIKey: XDLPFHVTBIHFGE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.37, ALogP 2.4, HBA 4, HBD 1, PSA 71.63, QED 0.86
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2s1
InChIKey: HWZRUJCLQLSMAX-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 332.45, ALogP 4.02, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: FXTAYCDVJNAKHY-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 642.68, ALogP 6.29, HBA 7, HBD 2, PSA 110.59, QED 0.22
Compound (SMILES): CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: AJSXKTMPEQNQES-CVCOPPNTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 321.38, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: BRDLQJYNKASWSW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.29, ALogP 5.35, HBA 3, HBD 2, PSA 42.85, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)NNC(=O)c1ccco1
InChIKey: LQHGOJVTPOAODN-VMPITWQZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.25, ALogP 2.39, HBA 4, HBD 3, PSA 83.37, QED 0.42
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: PUYBITHZOHIIHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.63, ALogP 5.45, HBA 7, HBD 1, PSA 103.14, QED 0.62
Compound (SMILES): O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl
InChIKey: MFOYESBPXLCNIO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 76967.01 nM (pChEMBL 4.113999843597412)
Descriptors: MW 408.2, ALogP 2.17, HBA 6, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIKey: VSCXKDVIFGSTQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.4, ALogP 3.4, HBA 5, HBD 2, PSA 89.65, QED 0.61
Compound (SMILES): CSc1nnc2c3cc(F)ccc3n(C)c2n1
InChIKey: DLCNTURLFDERLL-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 248.29, ALogP 2.38, HBA 5, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: GEBFNXVVDBYCHZ-YVMONPNESA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 372.83, ALogP 1.22, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZDEYOVCHFKOCAS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.34, ALogP 2.8, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: LYVVIETWFMWMJP-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 437.93, ALogP 2.77, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(C2Nc3ccccc3N=C3CC(c4ccc(F)cc4)CC(O)=C32)o1
InChIKey: FCHOKNWZSCXLED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.41, ALogP 5.96, HBA 6, HBD 2, PSA 100.9, QED 0.4