lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)CN2C(C(=O)OC)=C(c3ccccc3)c3ccccc3S2(=O)=O)cc1
InChIKey: VUYRRHJTHUVEFJ-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 476.55, ALogP 3.82, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)Nc1ccccc1C(F)(F)F
InChIKey: KHVHSDNSRAMRJL-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 483.52, ALogP 5.98, HBA 5, HBD 1, PSA 64.11, QED 0.33
Compound (SMILES): Sc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1
InChIKey: HXPABTAIMOEMFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.84, ALogP 3.2, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: LSLYTNAOMGBHIT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): O=C(NNc1cc(C(F)(F)F)ccc1Cl)c1ccc(O)nc1
InChIKey: UXWRGOMJKALADM-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 331.68, ALogP 3.22, HBA 4, HBD 3, PSA 74.25, QED 0.75
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(C2CCCCC2)o1
InChIKey: NMXYKASOGGHWSV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.49, ALogP 4, HBA 5, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: DJHFXEIOKNXAHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: PIBVXTJSTYQFHK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.55, ALogP 3.52, HBA 5, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12
InChIKey: ODNVKKNDZNWOSO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.51, ALogP 3.58, HBA 7, HBD 2, PSA 94.06, QED 0.43
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(N)cc1
InChIKey: GHEHNICLPWTXJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human alpha thrombin by Biocore A100 assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): COc1ccc(-c2n[nH]c(N=Nc3ccc(O)cc3)n2)cc1
InChIKey: QXOSWWINRFHISZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.3, ALogP 3.6, HBA 6, HBD 2, PSA 95.75, QED 0.72
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIKey: VMNJCMKMYUPVQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.53, ALogP 3.82, HBA 7, HBD 1, PSA 106.15, QED 0.36
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(O)n2)c1C
InChIKey: BQDXEFOCFJIGIA-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 316.43, ALogP 3.91, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Clc1ccccc1OCc1nc(-c2ccncc2)no1
InChIKey: KICGTBMPZOAUDM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.71, ALogP 3.36, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): COc1ccc(Nc2oc(/C=C/c3ccccc3OC)nc2C#N)cc1
InChIKey: STYBDEZEAHYSNF-KPKJPENVSA-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 347.37, ALogP 4.48, HBA 6, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): CN(C=O)CP(=O)(O)CN1CCCCC1
InChIKey: MIHUWVHVRNVIAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.24, ALogP 0.75, HBA 3, HBD 1, PSA 60.85, QED 0.56
Compound (SMILES): CCCCN1c2cc(C)c(O)cc2C(C(=O)OCC)C1C
InChIKey: ZVQHJEWYDNCVFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.39, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NCCn3c(C(F)(F)F)nc4cc(C(F)(F)F)ccc43)n2)cc1
InChIKey: IVFGSNFUPMEEPE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 470.44, ALogP 6.62, HBA 5, HBD 1, PSA 42.74, QED 0.33
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CNCc1ccccc1F.O=C(O)C(=O)O
InChIKey: JIFCANGPYNJGNY-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 342.46, ALogP 4.8, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC
InChIKey: DGZJDPULZMYSCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 3.35, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Brc1cnc(N2CCOCC2)nc1N1CCCCC1
InChIKey: UPJSZNWTPDUPJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.23, ALogP 2.07, HBA 5, HBD 0, PSA 41.49, QED 0.83
Compound (SMILES): Cc1ccc(-c2cccc(OC(=O)c3ccccc3F)c2)cc1
InChIKey: ICNAAKNGMLWFMZ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.34, ALogP 5.02, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HJQICEMBGGBGSI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 443.51, ALogP 3.01, HBA 6, HBD 2, PSA 106.12, QED 0.46
Compound (SMILES): Nc1cc(N)nc(SCC(=O)NNC(=O)Cc2ccccc2)n1
InChIKey: JNSIUWSKJZOEMU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.39, ALogP 0.12, HBA 7, HBD 4, PSA 136.02, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: QVHYEOPMMASDOF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.76, ALogP 2.9, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: QHLHBNNTEUEFBY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 448.43, ALogP 4.41, HBA 7, HBD 1, PSA 117, QED 0.34
Compound (SMILES): COC(=O)NCc1ccc2c(c1)OCO2
InChIKey: ZCFYNDKVFHZXDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 209.2, ALogP 1.27, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1Cc1ccc(Br)cc1
InChIKey: MULXNUSSMJWTEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.26, ALogP 2.33, HBA 7, HBD 2, PSA 104.29, QED 0.64
Compound (SMILES): O=c1c2ccccc2ncn1CCCSc1ccc(Cl)cc1
InChIKey: WBTFXNQZJDGMPM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.84, ALogP 4.23, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCCCC(=O)Nc1nc2c(s1)COc1ccccc1-2
InChIKey: UJHXPYHXTJWJRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.37, ALogP 3.83, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(=O)Oc1ccccc1C1OC(=O)c2ccccc2N1C(C)=O
InChIKey: UNJGXFQJSUNLLH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.32, ALogP 2.83, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): C=CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: NDUGPIMJRINQGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.35, ALogP 4.65, HBA 5, HBD 0, PSA 55.14, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cn1)c1cncc(Br)c1
InChIKey: LBUFQASGKQYSAM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.1, ALogP 3.13, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1
InChIKey: DXXKTPQCYGWQTD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.64, ALogP 3.85, HBA 7, HBD 1, PSA 93.41, QED 0.42
Compound (SMILES): CCSc1nnc(NC(=O)/C=C/c2ccc3c(c2)OCO3)s1
InChIKey: ZFPUOCORTIAGMR-GQCTYLIASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 3.03, HBA 7, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)c1
InChIKey: AEQTVGXDVYZMKR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.53, ALogP 4.61, HBA 6, HBD 2, PSA 89.01, QED 0.29
Compound (SMILES): O=C(CSc1ccccc1)Nc1cccnc1
InChIKey: QJNZVFBWTHHWQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 244.32, ALogP 2.81, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1
InChIKey: HPRLCDAZUIBOPM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 303.41, ALogP 3.99, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIKey: IXDHWCZBBOOEKO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 25420 nM (pChEMBL 4.590000152587891)
Descriptors: MW 382.49, ALogP 3.83, HBA 4, HBD 1, PSA 68.17, QED 0.75
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12.Cl
InChIKey: XMEVHPAGJVLHIG-PNYJHNNPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1
InChIKey: OYFMNTJVLCVUTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 2.41, HBA 9, HBD 2, PSA 122.65, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nnnn32)c1
InChIKey: QDECYVABTPIUKB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.45, ALogP 2.93, HBA 8, HBD 2, PSA 103.19, QED 0.67
Compound (SMILES): Oc1cc(-c2ccccc2Cl)c2c(n1)CCC2
InChIKey: BELIUNVLICTPMN-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 245.71, ALogP 3.6, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)c1
InChIKey: MNGSHDGGWOLBQM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.44, ALogP 2.05, HBA 6, HBD 2, PSA 124.79, QED 0.57
Compound (SMILES): CCN=C(S)Nc1cc(C)ccn1
InChIKey: VBVITVOHHAMDQM-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 195.29, ALogP 2.11, HBA 2, HBD 2, PSA 37.28, QED 0.43
Compound (SMILES): CCCOc1ccccc1C(=O)N1CCCCC1CCN1CCCCC1
InChIKey: UMWLAEMMHADFSW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.53, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COc1ccc(Oc2c(C)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1
InChIKey: COSGYBLQADNBPW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.41, ALogP 3.73, HBA 7, HBD 0, PSA 87.44, QED 0.65
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HVGLFLIESXIOPR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.45, ALogP 3, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)cc2F)c(OC)c1.O=C(O)C(=O)O
InChIKey: AFQFLIVHUXEYRX-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 366.82, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): S=C(Nc1ccccc1)N1CCc2ccccc21
InChIKey: VVFHKNPLMUVKSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.36, ALogP 3.45, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(Cl)s1
InChIKey: DDEDPCGMWVVAFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.83, ALogP 2.82, HBA 5, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIKey: AZJZMZRBZPTQOO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.32, ALogP 2.31, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2
InChIKey: KPAJBGDOAXZQTM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.44, ALogP 3.27, HBA 6, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCO)SC1=S
InChIKey: KMUWDJKTOHKZTA-GOBHWCIESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.54, ALogP 3.59, HBA 6, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: VPGFJRUBGHVRSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.73, ALogP 4.12, HBA 3, HBD 1, PSA 55.38, QED 0.79
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1cccs1
InChIKey: OEIOSAFYCBYSPX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCN3CCCCC3)CC2)c1.Cl
InChIKey: DAWHKRXTZPZWTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.48, ALogP 2.91, HBA 3, HBD 0, PSA 9.72, QED 0.85
Compound (SMILES): C[n+]1cnn2c1SCC1(COC1)C2.[I-]
InChIKey: XZTPQVGYUGROIQ-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4585 nM (pChEMBL 5.340000152587891)
Descriptors: MW 198.27, ALogP -0.17, HBA 4, HBD 0, PSA 30.93, QED 0.54
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(Cl)c2Cl)cc1OC
InChIKey: VUJUKPADXYAPPO-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 357.26, ALogP 5.04, HBA 3, HBD 2, PSA 42.85, QED 0.46
Compound (SMILES): CCCCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1
InChIKey: MKKVLRMRVGNZMV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.43, ALogP 3.73, HBA 4, HBD 1, PSA 70.5, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1
InChIKey: FAGVFOHEWHINLO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.4, ALogP 2.15, HBA 5, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: WSXIJTIFOWCMIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 548.61, ALogP 7.28, HBA 4, HBD 4, PSA 115.56, QED 0.17
Compound (SMILES): CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: ILINUKJCJHNFPZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.58, ALogP 2.49, HBA 6, HBD 1, PSA 97.71, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc1
InChIKey: DHTYRMAKXIHDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 3.86, HBA 6, HBD 1, PSA 81.86, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCOCC4)n3n2)cc1
InChIKey: FHMOUNRLBJMPDW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.46, ALogP 4.21, HBA 5, HBD 0, PSA 42.66, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1C
InChIKey: TWJADTBBWGZIDY-FYWRMAATSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.48, ALogP 5.46, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N1CCCCC1
InChIKey: RFZRMTINPYRMPT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 271.32, ALogP 1.35, HBA 5, HBD 0, PSA 63.91, QED 0.85
Compound (SMILES): Cl.O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: RJTLAAKCIZWLEW-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 433.6, ALogP 2.49, HBA 5, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F
InChIKey: DLWWXNCKLDCKBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.47, ALogP 5.2, HBA 5, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3ccccc3)NC(C)=CC12C#N
InChIKey: HWKYPXMEMPTAHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 1.57, HBA 7, HBD 2, PSA 116.45, QED 0.81
Compound (SMILES): CCN(C(=O)CSc1nnc2ccccn12)C1CCS(=O)(=O)C1
InChIKey: ZTLXJMGSTKVYOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.46, ALogP 0.86, HBA 7, HBD 0, PSA 84.64, QED 0.74
Compound (SMILES): O=C(COc1ccccc1Cl)NCc1ccncc1
InChIKey: PCVKZILYSNSWAW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.72, ALogP 2.43, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccc(F)cc3)n2C)c2ccccc12.O=C(O)C(=O)O
InChIKey: GJIARZWGQZKWQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.42, ALogP 5, HBA 4, HBD 1, PSA 39.08, QED 0.54
Compound (SMILES): CC1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: ODTOLAGVQAXYAV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.39, ALogP 3.81, HBA 3, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VOOOXSFZYLEWJG-JXAWBTAJSA-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 = 7241.79 nM (pChEMBL 5.139999866485596)
Descriptors: MW 514.61, ALogP 4.01, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)Nc3cc(C)on3)n2)c1
InChIKey: DCQPDJQSNYDWAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.44, ALogP 3.54, HBA 7, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): O=C(CCC1CCCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: OHVCAECOGGZUAS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.96, ALogP 6.27, HBA 1, HBD 1, PSA 36.1, QED 0.54
Compound (SMILES): O=C1CC(c2ccccc2)=Nc2ccccc2N1Cc1ccccc1
InChIKey: QZZPBHCRLUQNKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)c1
InChIKey: OYCKHQLVNUOWSK-XDHOZWIPSA-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 396.47, ALogP 2.3, HBA 5, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): Oc1[nH]c2ccccc2c1C1=NCCCC1
InChIKey: LSNJKBDFWVOLQQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 214.27, ALogP 2.85, HBA 2, HBD 2, PSA 48.38, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: PWRPMDCHELAJHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 522.99, ALogP 3.69, HBA 8, HBD 2, PSA 141.86, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: VTPFWASNUARPNS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.41, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: NJOFGNZGYXSOEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.51, ALogP 4.6, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)oc1-c1ccccc1
InChIKey: ZZMFSARZRHZNDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.44, ALogP 3.39, HBA 7, HBD 0, PSA 73.39, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCCC3)c(C)c2)cc1
InChIKey: ITJLTWRCIAAQOM-XDJHFCHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.47, ALogP 4.54, HBA 4, HBD 1, PSA 65.36, QED 0.59