lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc2ncnn12
InChIKey: ZFSKCJDFZQDJCK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 0, PSA 56.22, QED 0.67
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2
InChIKey: GGUZEBCHMIFFJH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.42, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccccc1F
InChIKey: VQVBEIPHWDCEHY-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 439.51, ALogP 4.39, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: CBUIVCYBJOKTCZ-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.38, ALogP 2.71, HBA 8, HBD 1, PSA 125.93, QED 0.65
Compound (SMILES): COc1cc(OC)c(-c2nn3c(-c4ccco4)nnc3s2)cc1OC
InChIKey: YLUIPBQZNPSLHG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.38, ALogP 3.14, HBA 9, HBD 0, PSA 83.91, QED 0.54
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C1CCCCC1
InChIKey: ZEZFNHJAXJEXGX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 4.95, HBA 4, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): O=C(CC(=O)c1cc(Cl)ccc1O)c1ccccc1
InChIKey: VOVLKGWYQQCQHB-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 274.7, ALogP 3.5, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): C=CCn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIKey: VLHDFUVIZJZCST-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 493.61, ALogP 3.59, HBA 9, HBD 0, PSA 120.46, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HVXPCGOHBRRLOW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.43, ALogP 2.95, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): C=CSc1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: IIQGITRLJDNGTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.8, ALogP 3.38, HBA 6, HBD 0, PSA 55.61, QED 0.48
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21
InChIKey: AVEDXUCTNRSAQE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.48, ALogP 4.69, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: RMFQIIXCTLNZRC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1
InChIKey: FBZCJGMFDNCPAE-MDZDMXLPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4013 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.27, ALogP 5.84, HBA 4, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Nc2ccccc2)cc1
InChIKey: VPLPKIVQGJVXDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.24, ALogP 3.71, HBA 4, HBD 1, PSA 79.89, QED 0.5
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1.O=C(O)C(=O)O
InChIKey: UBOMOAICPHIFQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 3.43, HBA 5, HBD 1, PSA 48.31, QED 0.8
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1
InChIKey: BFAGKAYIRHYAIB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.92, ALogP 4.07, HBA 9, HBD 1, PSA 138.19, QED 0.24
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CCl)c2C)no1
InChIKey: AQWWIOJBPOBUDQ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5499 nM (pChEMBL 5.260000228881836)
Descriptors: MW 252.7, ALogP 2.81, HBA 4, HBD 0, PSA 48.03, QED 0.62
Compound (SMILES): CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)c(C)c1
InChIKey: PGSANBVWCYJPSJ-YVLHZVERSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.23, ALogP 4.47, HBA 4, HBD 0, PSA 75.81, QED 0.43
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)o2)c1
InChIKey: FUGATMLBQOERIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.52, ALogP 2.8, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): COc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1
InChIKey: HYQUOVSOMUYSEM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.85, ALogP 4.25, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC(C(=O)NCc1ccccc1)N1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: DNAWEMWOSXVNKG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.81, ALogP 2.21, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(C)n1c(=S)[nH]c2c(sc3ccc([N+](=O)[O-])cc32)c1=O
InChIKey: ITGATILNQMEVOW-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 335.41, ALogP 4.15, HBA 6, HBD 1, PSA 80.93, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: OTRUBPKKJPADQT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): Br.CCCCCCCCCCCCn1ccc(=N)cc1
InChIKey: ANXKJACJVUEQOC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 262.44, ALogP 4.89, HBA 2, HBD 1, PSA 28.78, QED 0.55
Compound (SMILES): COc1ccc(C(CNC(=O)/C=C/c2c(Cl)nc3ccccn23)N(C)C)cc1
InChIKey: MIXBNEDTNYDYAG-VAWYXSNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 398.89, ALogP 3.43, HBA 5, HBD 1, PSA 58.87, QED 0.62
Compound (SMILES): CCCOc1ccc([C@@H]2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIKey: XBTMHDZBIOQLFU-AVKWCDSFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.52, ALogP 3.37, HBA 8, HBD 1, PSA 145.39, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: IJBSVVTYSRQCFW-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 365.48, ALogP 2.69, HBA 4, HBD 0, PSA 71.52, QED 0.84
Compound (SMILES): CC(C)Cn1nc(NC(=O)C2CCCO2)c2cc3ccccc3nc21
InChIKey: HJWNIUBMVRBASL-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 338.41, ALogP 3.36, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)c1
InChIKey: CJNXEPPAURGNDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.23, ALogP 5.15, HBA 5, HBD 0, PSA 72.21, QED 0.57
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: VUCLFWSFUQONIV-ODLFYWEKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.42, ALogP 3.05, HBA 6, HBD 2, PSA 121.85, QED 0.47
Compound (SMILES): CCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CO1
InChIKey: JURUVSLRDOZYPV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.36, ALogP 2.82, HBA 5, HBD 2, PSA 85.44, QED 0.89
Compound (SMILES): COc1ccccc1-c1nnc(Nc2nc3c(OC)cccc3s2)o1
InChIKey: BKUZENLLVMYPPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 4.11, HBA 8, HBD 1, PSA 82.3, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1[N+](=O)[O-]
InChIKey: KOAFGOCTDBUHMS-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 416.39, ALogP 4.63, HBA 6, HBD 1, PSA 111.68, QED 0.29
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: BDBKSQZFDAPJNK-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 431.99, ALogP 3.32, HBA 6, HBD 1, PSA 53.4, QED 0.61
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccccc1
InChIKey: WHYINFJGTPOWOW-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 395.89, ALogP 2.82, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1
InChIKey: ZMVCRIFYVTXPMQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.41, ALogP 3.66, HBA 4, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1
InChIKey: VZUKLAWVFVOAFF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.78, ALogP 5.36, HBA 4, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1
InChIKey: UWVBEALNNHEDTM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.85, ALogP 2.61, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)c2cn3ccccc3n2)n1
InChIKey: KYGMKMVPCLAKKO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.31, ALogP 2.35, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): NC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2
InChIKey: MHCPASJYMYXRFW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.52, ALogP 4.99, HBA 4, HBD 2, PSA 81.42, QED 0.59
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccc(C)cc3)c(=O)c21
InChIKey: BXMLHYFZRQZDSF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 3.84, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): CCCCC1(CCCC)C(=O)N=C(Nc2cccc(C)c2)NC1=O
InChIKey: NVSZUDRANZPUOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.44, ALogP 3.79, HBA 3, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): O=C(Cc1nc2ccccc2nc1O)c1ccccc1
InChIKey: KOQHYOQMYFQWPR-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 264.28, ALogP 2.76, HBA 4, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): O=C(/C(=C\c1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: SYDFTGJKPSDTMO-NBVRZTHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIKey: AAUFIERBXVEOEY-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 387.4, ALogP 3.22, HBA 5, HBD 1, PSA 80.76, QED 0.74
Compound (SMILES): Fc1ccc(NC(S)=Nc2cccc(Cl)c2)cc1
InChIKey: ICJNFEMTSFWIKI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.76, ALogP 4.51, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O
InChIKey: NQIVDCVLRYNXGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1
InChIKey: LCZRTVNWGJZXPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.61, ALogP 3.77, HBA 8, HBD 2, PSA 116.31, QED 0.29
Compound (SMILES): COc1ccccc1NCC(O)COc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIKey: JWKNZDQHKGAKGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): O=C(O)/C(=C\c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: WOWNJYCKJCOVOH-OWBHPGMISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 411.93, ALogP 4.2, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIKey: YXHKYCUPYONBDS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.56, ALogP 1.68, HBA 6, HBD 0, PSA 101.06, QED 0.58
Compound (SMILES): O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1
InChIKey: KXVAOSVMOONRFR-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 316.36, ALogP 1.96, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): CCCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LBDKHEVUFPJWPE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.42, ALogP 4.44, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): COc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c(OC)c1
InChIKey: WFTJGBFDQOVFOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.4, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): Fc1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: CAZHFDOAPGZBNA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.81, ALogP 4.42, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC(C)C)oc2c1-c1n[nH]cc1CC2
InChIKey: BACWTNJCRHSDPN-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.31, ALogP 2.21, HBA 3, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1
InChIKey: LDTMSVZVALRAKM-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.38, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: PMBSCFVSSGAIJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.84, HBA 8, HBD 1, PSA 89.19, QED 0.51
Compound (SMILES): Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SOGVLVLJMVAFPR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.43, ALogP 4.16, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(CCl)N(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: RUDVYHQSPGKLTL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 284.75, ALogP 4.07, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O
InChIKey: QQALCZKCRPGYCZ-FWSOMWAYSA-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 457.53, ALogP 4.67, HBA 6, HBD 2, PSA 79.23, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1
InChIKey: AFXLHBRQFXVKKF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3084.74 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.58, ALogP 5.72, HBA 5, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=O)N(CCCC(=O)O)C1=O)=C\c1ccccc1
InChIKey: GYNBIQYSIWHSCB-MQZPGMTCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 331.39, ALogP 3.53, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JBFDVHIPOLZSCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.55, ALogP 7.24, HBA 5, HBD 0, PSA 33.2, QED 0.29
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1
InChIKey: CCGGZVBFGUPEQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.32, ALogP 4.17, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): C=CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1
InChIKey: KYHQFPIQWGQKRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.32, ALogP 1.87, HBA 7, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: MZAQOOWXHQBKBK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.34, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCCCN=C(S)NNC(=O)c1nn(C)c(C)c1Cl
InChIKey: MXRUZDGXXZSXFB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 303.82, ALogP 1.7, HBA 4, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
InChIKey: VHTSMQCKERNTNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.47, ALogP 5.34, HBA 7, HBD 1, PSA 93.8, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1
InChIKey: VCSFCZWINCYADG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.93, ALogP 5.3, HBA 4, HBD 1, PSA 65.79, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O
InChIKey: XZOACPDZZYNJER-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 15056 nM (pChEMBL 4.820000171661377)
Descriptors: MW 311.77, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1
InChIKey: SQMFWJMPYREEDQ-NRFANRHFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.53, ALogP 3.72, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)NCc3ccco3)n12
InChIKey: LDKVGSIOGNQQRN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.47, ALogP 3.81, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccccn1
InChIKey: JGYKQIJFLHUIEH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.31, ALogP 2.92, HBA 4, HBD 2, PSA 75.07, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CCCC4)o3)c3ccccc3n2)cc1OC
InChIKey: MOFCLJGTXXNELZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.53, ALogP 5.59, HBA 8, HBD 0, PSA 96.57, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1
InChIKey: WPLQCARIFVAYOT-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 = 3721 nM (pChEMBL 5.429999828338623)
Descriptors: MW 215.17, ALogP 1.41, HBA 6, HBD 1, PSA 115.11, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccccc3C)no2)cc1
InChIKey: ZIVZVEUQTMRACP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.33, ALogP 4.11, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CSc1nncn1C)C(C)(C)c1ssc(=S)c1-2
InChIKey: UDMYDZOHMHAOLI-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 434.64, ALogP 5.02, HBA 8, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccco1
InChIKey: GVQCLYXAXQEALH-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.33, ALogP 2.49, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): COCCn1c(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIKey: KEZKMPFRAPGGFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.42, ALogP 3.73, HBA 7, HBD 1, PSA 91.14, QED 0.45
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: GKQHRWNQTMNPNU-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 430.5, ALogP 4.96, HBA 4, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: CNDNZWSATQRSBA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 4.27, HBA 5, HBD 0, PSA 66.2, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)NC2CCCCC2)nc2c(c1=O)SC(C)C2
InChIKey: FZODDVVZADSTLS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.54, ALogP 2.84, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCCCC1
InChIKey: GMNBZMJVAZQYMU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.46, ALogP 3.73, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O
InChIKey: FHBSECGYODKAAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.44, ALogP 5.04, HBA 7, HBD 2, PSA 109.59, QED 0.33
Compound (SMILES): Cc1cc2n(n1)C(c1ccc(N(C)C)cc1)Nc1ccccc1-2
InChIKey: HIBWKMQYVONBLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.4, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)co1
InChIKey: XRIJAXSSCKSOBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.26, ALogP 2.61, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(CC)s2)cc1
InChIKey: FZNILXFGXFVZOI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.51, ALogP 3.42, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIKey: RMMLZZIRPNZYPQ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.51, ALogP 2.12, HBA 6, HBD 1, PSA 101.62, QED 0.63