lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccc1Br
InChIKey: HVMJEUBSNOSYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.24, ALogP 4.61, HBA 2, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)cc2c1
InChIKey: VLCLXCAEFDBWPD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.55, ALogP 3.96, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2
InChIKey: WMXWVZCVZYGPAL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.37, ALogP 4.21, HBA 4, HBD 2, PSA 76.24, QED 0.58
Compound (SMILES): CCCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: VEOSWDGBPLPRQV-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 349.41, ALogP 2.09, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIKey: OFKMRGVQTWYPPD-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 405.55, ALogP 3.84, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1
InChIKey: AAGFIORJXVOUBC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.54, ALogP 3.55, HBA 6, HBD 1, PSA 102.01, QED 0.43
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1
InChIKey: ZBDXYOGKBNIIDH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.47, ALogP 3.96, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIKey: VHGCZSZNZNKDBO-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 454.25, ALogP 6.69, HBA 5, HBD 1, PSA 66.02, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIKey: PEHVQDUOAIDAOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 568.45, ALogP 4.71, HBA 6, HBD 1, PSA 105.67, QED 0.32
Compound (SMILES): CCC(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MQBHBJLOQVCJKS-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 476.58, ALogP 5.19, HBA 9, HBD 1, PSA 102.33, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: KICACNOHWYSQPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 3.7, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1
InChIKey: VAXQCCHSGBHNED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.48, ALogP 2.77, HBA 8, HBD 1, PSA 99.25, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c(OC)c1
InChIKey: ZFZWTCOXZVMVOQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.52, ALogP 3.93, HBA 8, HBD 0, PSA 76.75, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3ncccn3c2Br)cc1
InChIKey: UEGOTSZXKFZUFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: BFNRLDJAXRLKKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.51, ALogP 4.87, HBA 8, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): N#CC1=C(N)Oc2c(O)cc3ccccc3c2C1c1ccsc1
InChIKey: CSRKUFJIAPRYOO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.37, ALogP 3.83, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(C)c4)c3n2)c(OC)c1
InChIKey: DTJCLBXZBRYVHR-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.41, ALogP 2.61, HBA 8, HBD 2, PSA 125.38, QED 0.52
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3cccnc3)[nH]n2)c1
InChIKey: QZHRZRZDKRLYLV-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 308.34, ALogP 3.05, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C1CN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CCN1
InChIKey: LFIXGMWEQZLUHI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.5, ALogP 3.23, HBA 6, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)s1
InChIKey: DOVZULKVXUXJFB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 4.34, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O
InChIKey: WSDFNKPPSKGMIP-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 257.33, ALogP 3.06, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1cc(Nc2ccc(-c3ccccc3F)nn2)cc(OC)c1OC.Cl
InChIKey: USSKDTJSMNZSGB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 355.37, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIKey: RGMLZEAGKJFMJH-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 = 5580.5 nM (pChEMBL 5.25)
Descriptors: MW 421.43, ALogP 1.54, HBA 8, HBD 1, PSA 122.45, QED 0.57
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: RFYSJTJIMKVHHU-HAVVHWLPSA-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 430.5, ALogP 4.48, HBA 5, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIKey: ZZOTYRPUUKJNGH-CMDGGOBGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.45, ALogP 2.11, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3nccs3)c(N)c12
InChIKey: JLFNVNLPEWKLMS-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 334.43, ALogP 3.04, HBA 7, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)ON=C(N)c1ccc([N+](=O)[O-])o1
InChIKey: OQKXCADKZOYPNT-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 356.29, ALogP 2.63, HBA 8, HBD 1, PSA 146.99, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C(C)C)nc3ccccc23)cc1
InChIKey: UQCYPEAKVNFESC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.46, ALogP 5.04, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1
InChIKey: AZJBSRYWJPUTTG-YFHOEESVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.58, ALogP 2.72, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): Cl.O.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KYFYMRRISDKLIF-LVVRIOTCSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccccc3C)nc(-n3nc(C)cc3C)n2)n1
InChIKey: IVZXSZPDHISPOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.45, ALogP 3.53, HBA 8, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc(Br)s2)nc2ccccc21
InChIKey: UDPJYZRWALMZNP-ZROIWOOFSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.24, ALogP 4.35, HBA 5, HBD 1, PSA 61.84, QED 0.55
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: TZWKLVRDNGEKRZ-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 472.49, ALogP 3.76, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1ccc2ccccc2c1
InChIKey: KKFQXWRVYFMDOH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12
InChIKey: DEXFPUZLJYSAEO-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 527.62, ALogP 5.42, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UHEGZSZRLPTCPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.87, ALogP 4.43, HBA 5, HBD 3, PSA 100.8, QED 0.51
Compound (SMILES): Cc1cc(C)c[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1
InChIKey: CDYLYEWVJPCVFY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9612 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.5, ALogP 2.69, HBA 4, HBD 2, PSA 71.8, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1
InChIKey: GZJBVAQVFHTCAD-QXMHVHEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)C1c1ccco1
InChIKey: KQJRONHIKGFABA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.44, ALogP 4.41, HBA 7, HBD 1, PSA 109.17, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)o2)cc1
InChIKey: GHAAQLIFQRHWCL-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 469.56, ALogP 3.86, HBA 7, HBD 0, PSA 89.02, QED 0.49
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: OHSOVNYPEQBWRW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.84, ALogP 2.97, HBA 7, HBD 1, PSA 65.6, QED 0.56
Compound (SMILES): Cl.OCCCCCNc1ncnc2ccccc12
InChIKey: YNRJMUNDDRRDGY-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 231.3, ALogP 2.2, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)ccc1O
InChIKey: LBUWSWNRWTZFFY-MDWZMJQESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.42, ALogP 4.05, HBA 5, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: VWTVRHAEVXUNGT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 514.33, ALogP 4.56, HBA 6, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C
InChIKey: RNVAXBOUQKNWDG-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 297.43, ALogP 4.38, HBA 4, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: NSGFUPOBDCEIOL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.75, ALogP 3.99, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: OPIKWSWZCARNGZ-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 509.9, ALogP 4.62, HBA 7, HBD 2, PSA 144.71, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)c1
InChIKey: RLJFTAGEZUJUDN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.38, ALogP 2.89, HBA 6, HBD 3, PSA 117.82, QED 0.67
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: XUXXLGUXTCGTMM-YBEGLDIGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.37, ALogP 3.04, HBA 7, HBD 2, PSA 135.38, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12
InChIKey: VQILILFDCZMTIG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.31, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: WEZRHPWWPXDLTL-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.49, ALogP 3.71, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): Fc1ccc(Cc2nnc(-c3cccs3)o2)cc1
InChIKey: ACFGBZMGVXGFDI-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 260.29, ALogP 3.53, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccccc1C(CCN(Cc1cccs1)C(C)=O)c1ccco1
InChIKey: VETNKIMIPJMVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 4.92, HBA 4, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-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 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3cc4ccccc4oc3=O)nc2S)cc1
InChIKey: YBJIUHGQLDMPKY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.38, ALogP 3.63, HBA 6, HBD 2, PSA 85.33, QED 0.43
Compound (SMILES): N=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccc2ccccc12
InChIKey: PDIPALLOXOFUBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.79, ALogP 4.37, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1
InChIKey: WCPNFCSIAGPKCD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 82620 nM (pChEMBL 4.079999923706055)
Descriptors: MW 450.49, ALogP 4.88, HBA 5, HBD 0, PSA 80.48, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: KDHBHPFCXWQQSX-PKNBQFBNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.41, ALogP 3.93, HBA 5, HBD 1, PSA 77.62, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1
InChIKey: GHRFBZFIFYIEKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.32, ALogP 2.91, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): CCc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1
InChIKey: KHWOFOKQCKHWOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.55, ALogP 3.42, HBA 6, HBD 1, PSA 74.13, QED 0.83
Compound (SMILES): Cc1c(C(S)=Nc2ccccc2)cnn1-c1ccccc1
InChIKey: CYYMTAMKAQPVIJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): Cc1ccccc1NCC(=O)c1ccc(Br)cc1
InChIKey: GBEWQLSLKACAHE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.19, ALogP 4.05, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc21
InChIKey: NNDDJXQSHQTIMV-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.52, ALogP 3.31, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: MBVAUKGGLPANSV-OWYUXPLGSA-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 377.44, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C
InChIKey: BVRISEIGABVOQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: DGTLXTRLUHKDEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.49, ALogP 4.36, HBA 3, HBD 2, PSA 79.15, QED 0.33
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1
InChIKey: HDUCFYDVZCKUNA-UITAMQMPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.34, ALogP 3.71, HBA 5, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\C=C\c1ccco1
InChIKey: CYBHHBKAWPDSQN-NDUUIVGLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.35, ALogP 3.92, HBA 4, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(OC)c4)cc3cc2c1
InChIKey: LWKMIRSVIVHWKU-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 378.38, ALogP 4.26, HBA 6, HBD 1, PSA 82.82, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1
InChIKey: IYUGEWHZVPJNER-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.52, ALogP 3.21, HBA 8, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: FBXDQANPSGHGFG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: YYERFXCGSCAAII-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2
InChIKey: NCQQPRUQJZARLC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 6.33, HBA 4, HBD 4, PSA 48.12, QED 0.28
Compound (SMILES): Clc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: NWCXGLKPKIACKU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.85, ALogP 4.35, HBA 5, HBD 2, PSA 49.31, QED 0.83
Compound (SMILES): Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(Br)cc2)nn1C
InChIKey: RHHICESZAZCZEO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.2, ALogP 3.33, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: WLGREDWSSSRFCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.32, ALogP 3.03, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccccc1
InChIKey: PULONVIRFQPJAG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 301.35, ALogP 3.49, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
InChIKey: LVJXAASFBSYIIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.51, ALogP 4.66, HBA 4, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: KSIALZPYXZNNJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C
InChIKey: BDBHTSSTGYLQPB-YFHOEESVSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14820 nM (pChEMBL 4.828999996185303)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1
InChIKey: UMOOYIPTKFGRAT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5220 nM (pChEMBL 5.2820000648498535)
Descriptors: MW 301.37, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1
InChIKey: XDAKTQYHPQWKEF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3049.66 nM (pChEMBL 5.519999980926514)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: XQFMAOSAMUMPHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccco1
InChIKey: QEJWSZQBVQQCHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: MLVHWEZVUNHQBS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 496.61, ALogP 5.38, HBA 4, HBD 2, PSA 87.32, QED 0.34
Compound (SMILES): COc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)cc1
InChIKey: JJAKFXXQFONXPO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.46, ALogP 4.95, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1
InChIKey: CELQNOCWABHQCF-LICLKQGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 4.98, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CCBNQKADENDQLT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.43, ALogP 5.28, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NQMVNYIMBARVFB-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 264.27, ALogP 2.7, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: VLBWOQIBBPYZRO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.34, ALogP 1.97, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIKey: WPYAVSDLLCSZDM-FQEVSTJZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 3.86, HBA 5, HBD 3, PSA 113.18, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1N
InChIKey: JMLBJOYPNPOBKV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.28, ALogP 2.77, HBA 5, HBD 1, PSA 65.46, QED 0.83