lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2ccccc2Cl)n1
InChIKey: QONSHDZKTISOTF-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 357.8, ALogP 3.97, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: FYVREVGMPQTGQB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.91, ALogP 4.92, HBA 5, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): CC(NC(=O)CSC1=NCCS1)c1ccccc1
InChIKey: QNCSCCSQZOUHHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.42, ALogP 2.7, HBA 4, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)N1CCOCC1
InChIKey: UXOHMHVCCQTEJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.73, ALogP 0.94, HBA 5, HBD 1, PSA 81.86, QED 0.66
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XZHDXSCYMYRUDM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 454.58, ALogP 0.97, HBA 9, HBD 0, PSA 85.37, QED 0.68
Compound (SMILES): CCc1ccccc1N(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccco1
InChIKey: KUKJARSEKNUEKG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 4.69, HBA 6, HBD 2, PSA 117.68, QED 0.42
Compound (SMILES): COc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1
InChIKey: AGHXRWAULYXZHV-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 319.36, ALogP 4.65, HBA 5, HBD 1, PSA 51.7, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1
InChIKey: PWCFNUZOIARLEH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.56, ALogP 2.65, HBA 8, HBD 1, PSA 106.1, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)cc1
InChIKey: CEQVFOSJISSDJR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.84, ALogP 2.84, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): O=C(NCCCn1ncc2ccccc21)c1cc(COc2c(F)cccc2F)on1
InChIKey: KTRJNUFKTZZECJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.4, ALogP 3.7, HBA 6, HBD 1, PSA 82.18, QED 0.45
Compound (SMILES): CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: NWAXOISEKMMJRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.39, ALogP 3.75, HBA 5, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCCCC1
InChIKey: WDAVIQBJLVXQGA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4984 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.76, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Nc1nn2c(-c3ccccc3)cc(O)nc2c1N=Nc1ccc(O)cc1
InChIKey: NLSRKKJKTCDJPW-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 346.35, ALogP 3.81, HBA 8, HBD 3, PSA 121.39, QED 0.49
Compound (SMILES): COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1
InChIKey: TYNJPKWWVKKUQA-ISFDWQSPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.45, ALogP 3.75, HBA 7, HBD 1, PSA 96.18, QED 0.65
Compound (SMILES): CC1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1
InChIKey: BAEHYNJHKQIOBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.53, ALogP 2.22, HBA 7, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): Cc1ccc2cc(CN(C)C(=O)C3CCCO3)c(O)nc2c1
InChIKey: RTQMSUNKXGJFGR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.36, ALogP 2.39, HBA 4, HBD 1, PSA 62.66, QED 0.95
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: YHJYWLFBXPHXIW-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 394.43, ALogP 2.28, HBA 8, HBD 2, PSA 123.46, QED 0.33
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N(C)Cc3cc(C)[nH]n3)c(C)c2c1
InChIKey: CALOQYWXRTYYMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.8, ALogP 4.01, HBA 3, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): COc1cc(NC(=O)Cn2ccsc2=N)c(C)cc1[N+](=O)[O-].Cl
InChIKey: QSVODUNZGVLFLZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 322.35, ALogP 1.89, HBA 7, HBD 2, PSA 110.25, QED 0.65
Compound (SMILES): Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1
InChIKey: MKKFBMMVSZMAGN-CMDGGOBGSA-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 270.36, ALogP 3.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1OC
InChIKey: YMTLZDIQSYWFLZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: YAIXXHUEXWSIFT-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.43, ALogP 2.18, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: HQGLOCBEIOZESH-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 265.7, ALogP 1.91, HBA 6, HBD 3, PSA 96.95, QED 0.78
Compound (SMILES): CCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: OSMKYMBZFFSJEL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.56, ALogP 2.86, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: IXRJMJJIIIJPOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 2.57, HBA 9, HBD 0, PSA 95.99, QED 0.6
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: KXUGDUAPTKXDCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.4, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCOCC1
InChIKey: HXTFIGICUCNFCV-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 292.12, ALogP 0.41, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): COc1ccccc1-n1nc(C(=O)NCc2ccco2)c2ccccc2c1=O
InChIKey: BFAMULUPCYNQRW-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 375.38, ALogP 2.92, HBA 6, HBD 1, PSA 86.36, QED 0.58
Compound (SMILES): CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: IQSUMGYMCFDAJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.25, ALogP 3.68, HBA 3, HBD 1, PSA 48.71, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1[N+](=O)[O-]
InChIKey: ANWDYFXKENUGIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.29, ALogP 3.37, HBA 6, HBD 0, PSA 91.56, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(OC)cc3)cc2)CC1
InChIKey: VDZRKCWCPDTKLA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.59, ALogP 4.19, HBA 7, HBD 2, PSA 82.86, QED 0.41
Compound (SMILES): COc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: XKTWYPOKNUIKAE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 2.31, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1
InChIKey: QEENPPVXEJOCIG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.42, ALogP 2.27, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: RMRLJXFYRGGZBF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 3.17, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccc(F)cc2)nc1N
InChIKey: WEZNDFHHRQIFQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.27, ALogP 3.6, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1OC
InChIKey: IQUDNPRJLCESBK-SOFGYWHQSA-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 386.43, ALogP 1.45, HBA 6, HBD 3, PSA 101.58, QED 0.41
Compound (SMILES): O=C(Cn1ccc(C(F)(F)F)n1)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: PFYQOUQXJHPWFD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.16, ALogP 4.16, HBA 5, HBD 2, PSA 95.63, QED 0.63
Compound (SMILES): CC(=O)N1CCn2c3c(c4cc(C)ccc42)CCCC31
InChIKey: TVYGDDMZPBKRPM-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 3.19, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C/c2ccccc2)C1=S)Nc1ccc(C(=O)O)cc1
InChIKey: JQYDWIFEFYUJLG-GHRIWEEISA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 426.52, ALogP 4.64, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(OC)cc2)C1=S
InChIKey: YCJJLPCSOSFAJA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.52, ALogP 3.22, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCN(CC)CCN(C)Cc1ccc(Br)cc1
InChIKey: ZCULSVCFPSITPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.26, ALogP 3.22, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1nnc2sc(-c3ccc(NC(=O)c4cccnc4)cc3)nn12
InChIKey: DCMAQPJNYVKKMN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.38, ALogP 2.81, HBA 7, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): Cc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C
InChIKey: WXRJULKHPXQTMY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.44, ALogP 1.8, HBA 5, HBD 0, PSA 77.3, QED 0.83
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: GBDNDLPRUVYQTN-BTYSJIOQSA-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 496.56, ALogP 5.36, HBA 6, HBD 2, PSA 89.79, QED 0.36
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl
InChIKey: KCRPWXISCASKNB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.5, ALogP 2.99, HBA 5, HBD 1, PSA 45.17, QED 0.68
Compound (SMILES): CCCC(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1.Cl
InChIKey: WMHUJZPMFQEZLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.45, ALogP 1.76, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: XKIBNYJGNBTYMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.31, ALogP 2.14, HBA 7, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1
InChIKey: HJKNTECFBOMCNX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.78, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)o1
InChIKey: ZGHFSUBSMRTDOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.41, ALogP 3.1, HBA 6, HBD 2, PSA 98.22, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCCCCC1
InChIKey: KXKUJXHQKMLKTO-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 413.43, ALogP 4.63, HBA 6, HBD 0, PSA 115.82, QED 0.48
Compound (SMILES): O=C(Nc1nccs1)c1cn2ccccc2n1
InChIKey: AZKRMACHMNKWOA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 244.28, ALogP 2.04, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)c1
InChIKey: JNZZJICVEUYAQI-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 579.03, ALogP 4.21, HBA 8, HBD 1, PSA 111.47, QED 0.3
Compound (SMILES): CC(Oc1ccccc1Br)C(=O)N1CCc2ccccc21
InChIKey: NNYFLTQFKZCZGJ-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 346.22, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2c[nH]nc2-c2ccccc2)CC1
InChIKey: YADDYXOENJURAZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 367.49, ALogP 4.02, HBA 4, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): COc1cccc2cc(C(=O)c3ccccc3)oc12
InChIKey: OGCYVVHVSQTTIK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.27, ALogP 3.67, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: ZELFHSXQFBBQEA-VKAVYKQESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 411.55, ALogP 4.26, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COc1ccc2c(C)cc3nnc(S)n3c2c1
InChIKey: PSFXBSNENTWMFO-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 245.31, ALogP 2.49, HBA 5, HBD 1, PSA 39.42, QED 0.67
Compound (SMILES): OCCc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: PWKIVYGHZWWLCK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.67, ALogP 3.13, HBA 2, HBD 1, PSA 33.37, QED 0.87
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1CC(=O)OC)C(C#N)=C(N)Oc1ccccc12
InChIKey: AUPLRBBJMHSTLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.45, ALogP 0.8, HBA 10, HBD 1, PSA 158.25, QED 0.45
Compound (SMILES): CC1CCC2C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)C2C1
InChIKey: RRAKKZCDPCWSJE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.46, ALogP 3.54, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChIKey: ZXOFRJDBDUMWCO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.43, ALogP 3.93, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1(c2ccc3noc(-c4ccc(F)cc4)c3c2)OCCO1
InChIKey: FVYRWODSSUUDMR-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 299.3, ALogP 3.85, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc3ccccc3o2)CC1
InChIKey: DTDNFRNLMXYTEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.51, ALogP 3.23, HBA 5, HBD 2, PSA 77.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1C
InChIKey: HEKARDFGUYQQBP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.39, ALogP 2.36, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: IYYXHZZNRSYNIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.43, ALogP 2.12, HBA 7, HBD 1, PSA 105.7, QED 0.53
Compound (SMILES): N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2[nH]1
InChIKey: PDKQOSVCFXIPLV-RVDMUPIBSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.29, ALogP 2.95, HBA 3, HBD 2, PSA 81.57, QED 0.53
Compound (SMILES): CCOc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OCC
InChIKey: UGHUEQBDEHQQSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.49, ALogP 2.96, HBA 5, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): CCCCc1nnc(NC(=O)C2=COCCO2)s1
InChIKey: MBSDBHHGYGGLPD-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 269.33, ALogP 1.71, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIKey: BOAXTODKKRSSTF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.39, ALogP -0.61, HBA 8, HBD 1, PSA 124.43, QED 0.7
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CCCCC3)ccc21
InChIKey: CUEIRJIMQJTMDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.4, ALogP 2.02, HBA 4, HBD 2, PSA 83.96, QED 0.84
Compound (SMILES): c1ccc(C(NCCNC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: DTZDSNQYNPNCPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.55, ALogP 5.74, HBA 2, HBD 2, PSA 24.06, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccco2)cc1
InChIKey: MZLGTQLSLUPHCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.53, ALogP 1.19, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NNS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: JJSCBORKRKWOAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 2.03, HBA 4, HBD 3, PSA 104.37, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIKey: HIFHGKVLTJBZBC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.2, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): S=C(NCc1ccccc1)N1CCc2ccccc2C1
InChIKey: VDWIELGMIISZQV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.41, ALogP 3.12, HBA 1, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCC(C)CC2)cc1.Cl
InChIKey: RGMHOHKYNTYALI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.49, ALogP 3.62, HBA 6, HBD 0, PSA 56.07, QED 0.82
Compound (SMILES): CN(C)c1nnnn1-c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: WONUSPZVDHVGJD-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 384.75, ALogP 3.59, HBA 7, HBD 0, PSA 68.96, QED 0.68
Compound (SMILES): COc1c(N2CCN(C(S)=NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: RJUHANIGRUFSBE-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 524.62, ALogP 4.18, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): C=CCn1c(C)cc(-c2csc(NC)n2)c1C
InChIKey: MGQQQJKEVSUSJX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.37, ALogP 3.46, HBA 4, HBD 1, PSA 29.85, QED 0.84
Compound (SMILES): CN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O
InChIKey: PGMXKFSHQDHIFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.55, ALogP 2.43, HBA 7, HBD 1, PSA 87.54, QED 0.44
Compound (SMILES): Nc1cc2nsnc2cc1Br
InChIKey: CDEJXRZSAIZTRF-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 230.09, ALogP 2.04, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC(=O)N(C)c1nnc(-c2ccccn2)s1
InChIKey: FHBMELAPKQZBIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.28, ALogP 1.58, HBA 5, HBD 0, PSA 58.98, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(OC)cc2)on1
InChIKey: KXEQQNRLLKRZND-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIKey: VFOJARAWXFZJMA-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 484.67, ALogP 3.34, HBA 6, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN=C1CCCC1
InChIKey: PBINXCCCJXMKMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 2.3, HBA 4, HBD 1, PSA 58.76, QED 0.84
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(Cl)c1O
InChIKey: BVBPRGNUPNRKEN-UKTHLTGXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.84, ALogP 5.18, HBA 4, HBD 2, PSA 79.65, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3cc(C)ccn3c2=O)cc1
InChIKey: MWYMANQQXPIBJJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.35, ALogP 1.94, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C1NN=C(CSc2nnc(S)s2)CS1
InChIKey: WCDRXGICLMMUMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.41, ALogP 1.73, HBA 8, HBD 2, PSA 67.24, QED 0.65
Compound (SMILES): COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)C2C1=O
InChIKey: ZUZQEZAJBSNUGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 455.47, ALogP 3.32, HBA 7, HBD 0, PSA 88.51, QED 0.42
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO
InChIKey: ZGMLVNIVMSDCIH-INIZCTEOSA-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 322.41, ALogP 3.76, HBA 4, HBD 1, PSA 49.5, QED 0.79
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccccc1
InChIKey: SXAJRAZUIULYEN-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 229.28, ALogP 2.35, HBA 2, HBD 2, PSA 46.06, QED 0.83
Compound (SMILES): COc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIKey: OPTHBFSEGGYQHX-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 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F
InChIKey: YGKIIKBZYWNHOG-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 385.82, ALogP 4.28, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)Nc1ccccc1F
InChIKey: AGZGXFFVXGTAGS-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 310.78, ALogP 4.52, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1
InChIKey: JYGIRNNTSYDSCV-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 404.49, ALogP 2.79, HBA 5, HBD 2, PSA 93.73, QED 0.71