lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1ccco1
InChIKey: WDRUXMWBQABAFO-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 359.5, ALogP 5.69, HBA 5, HBD 0, PSA 33.45, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc2ccccc2o1
InChIKey: YETMHINSGRFIIU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C(=O)NC(C)C
InChIKey: SUQWNCKYUHXIMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.86, ALogP 4.69, HBA 4, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S+]([O-])C3)cc1
InChIKey: VCYSXXQZUNYZFZ-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 415.9, ALogP 3.94, HBA 5, HBD 1, PSA 79.21, QED 0.64
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)c1
InChIKey: XKRCEMUFQGJNOM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.51, ALogP 4.8, HBA 5, HBD 1, PSA 57.05, QED 0.71
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: TVDAPNRVRKAVTI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.49, ALogP 3.4, HBA 6, HBD 2, PSA 127.64, QED 0.38
Compound (SMILES): Cc1nc2ccc3ccccc3c2s1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: JBXBYTYMPZTGAJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 199.28, ALogP 3.76, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): C=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21
InChIKey: ROQFKCUBXGUCIE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.46, ALogP 3.3, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(CCl)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIKey: ALZOOYPQGWRTKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.19, ALogP 4.72, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)Cc2ccsc2)ccc1Br
InChIKey: HGWFEPCYNHINIM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.22, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Cl)cc3)cc2)CC1
InChIKey: SZXYLQCFPUYUFG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.94, ALogP 2.71, HBA 4, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): FC(F)(F)c1cnc(C(c2ccccn2)c2nc[nH]n2)c(Cl)c1
InChIKey: YTGLTZVOBWDJRY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.71, ALogP 3.45, HBA 4, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): Cc1ccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIKey: LVRAITWSCKVRDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.72, ALogP 4.41, HBA 3, HBD 3, PSA 66.63, QED 0.3
Compound (SMILES): NN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PDDBWJBHBCGFBA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.41, ALogP 0.28, HBA 5, HBD 3, PSA 97.02, QED 0.24
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: IHPQMAVUCSENDX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.68, ALogP 3.72, HBA 9, HBD 1, PSA 110.08, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccc(S(N)(=O)=O)cc2)C(=O)NC1=S
InChIKey: FAAYZVNICAYAQN-JXMROGBWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.41, ALogP -0.11, HBA 6, HBD 3, PSA 121.6, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: NIKPNPZWLLKONU-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 397.69, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c1
InChIKey: HFCJCGDUZSJYBH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.6, ALogP 3.94, HBA 5, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: WETSGROYCHDMOA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.41, ALogP 3.23, HBA 5, HBD 1, PSA 93.83, QED 0.44
Compound (SMILES): Oc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: XVAZSZOISVGIDR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 9709 nM (pChEMBL 5.010000228881836)
Descriptors: MW 350.42, ALogP 2.75, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: JDGRZSAAFPJHDS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 539.66, ALogP 1.47, HBA 9, HBD 1, PSA 127.71, QED 0.43
Compound (SMILES): Nn1cnn(Cc2ccccc2)c1=S
InChIKey: JYXKSLQGTFWYIY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.27, ALogP 1.18, HBA 5, HBD 1, PSA 48.77, QED 0.59
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1cccc(Br)c1)Nc1ccccc12
InChIKey: PGXLWKFGFMXMRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): Cc1nc(S)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIKey: PHMWWUXKFJMFGL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.36, ALogP 3.11, HBA 4, HBD 2, PSA 65.78, QED 0.83
Compound (SMILES): S=C(Nc1ccccn1)NC1CCCC1
InChIKey: QMYNKVURXXUTSW-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 221.33, ALogP 2.31, HBA 2, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): CCN(CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1
InChIKey: OIJATIRPYZUOGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.53, ALogP 1.94, HBA 6, HBD 2, PSA 96.33, QED 0.45
Compound (SMILES): NC(=Nc1cccc2ccccc12)Nc1nc(O)c2c(n1)CCC2
InChIKey: LOFHAVLBSWQMMO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.37, ALogP 2.88, HBA 4, HBD 3, PSA 96.42, QED 0.5
Compound (SMILES): O=C(CSCc1ccco1)N1CCc2ccccc21
InChIKey: APITVTNESFEFDZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.36, ALogP 3.1, HBA 3, HBD 0, PSA 33.45, QED 0.86
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIKey: SQZWLEISTCBLQR-PKNBQFBNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.39, ALogP 2.74, HBA 6, HBD 1, PSA 86.36, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)NCC1CCCCC1
InChIKey: BWNQIKIGXLUTMS-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 395.93, ALogP 3.3, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CCOc1ccc(Oc2nc(Nc3ccc(C)cc3)nc(N(C)C)n2)nn1
InChIKey: CARZJCPXLFDJSG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.41, ALogP 2.97, HBA 9, HBD 1, PSA 98.18, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1
InChIKey: YJSKBVFPCXOWIH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.79, ALogP 2.36, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1)C(C)C
InChIKey: IBHSJOONMJWCRJ-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 381.55, ALogP 4.82, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: ZJOKTZVLFABJFS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 451.43, ALogP 2.09, HBA 10, HBD 1, PSA 131.97, QED 0.54
Compound (SMILES): COc1cccc(CN(C)Cc2cc(=O)oc3cc(O)c(Cl)cc23)c1.O=C(O)C(=O)O
InChIKey: LVODHICBBKNVND-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 359.81, ALogP 3.79, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIKey: PNZRQKZMGXHRES-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 335.41, ALogP 2.36, HBA 6, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): COC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C
InChIKey: CGDSVILKFAMXFU-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 393.36, ALogP 3.86, HBA 6, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1
InChIKey: PRFVQULPQIEXCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.82, ALogP 4.98, HBA 5, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C
InChIKey: DASKOJOFVZLSDU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.86, ALogP 4.45, HBA 6, HBD 0, PSA 74.33, QED 0.45
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIKey: PHWXUQDTWHSXFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.74, ALogP 2.86, HBA 6, HBD 1, PSA 85.84, QED 0.8
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: HFGUZPUSTSLYOX-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 411.55, ALogP 4.9, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIKey: XSXJDVWVGUKTNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 990.68 nM (pChEMBL 6)
Descriptors: MW 321.41, ALogP 2.1, HBA 6, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(N=C(S)NCc2ccccc2)C3)cc1
InChIKey: YJFJTKJLVSGBCL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 393.6, ALogP 4.96, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): O/C(=C\c1ccc2ccccc2n1)c1ccc(O)cc1O
InChIKey: JXBOAZVVECZNPW-SXGWCWSVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.7, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1
InChIKey: SFWXCLJILYWWHG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c(C)c1
InChIKey: JATQTTJJFAXRLB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.48, ALogP 5.59, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccc(Cl)cc1Cl
InChIKey: BADMJSRGAJLWDW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.25, ALogP 5.12, HBA 6, HBD 0, PSA 74.2, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: DQQJUPNOHSOPTI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 2.66, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1
InChIKey: ADWIXVISDNFSCL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.97, ALogP 3.77, HBA 7, HBD 1, PSA 108.68, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1
InChIKey: CQYKIJOFDOXRHR-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 319.79, ALogP 3.89, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LDTJAEJXPCMLTH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.51, ALogP 5.07, HBA 7, HBD 0, PSA 83.08, QED 0.22
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccn4)c32)cc(OC)c1OC
InChIKey: FSOCYNUFLUAOHV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.41, ALogP 2.72, HBA 8, HBD 2, PSA 128.3, QED 0.66
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC#N
InChIKey: JZIQCSREXMBMBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.29, ALogP 1.96, HBA 7, HBD 1, PSA 109.63, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: LVMDJHCXBZJFSY-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 430.46, ALogP 3.83, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2nc1O)C1CCCCC1
InChIKey: JDCGBNCPEVJAOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.58, ALogP 4.86, HBA 9, HBD 1, PSA 102.33, QED 0.37
Compound (SMILES): O=C(c1ccc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)cc1)N1CCOCC1
InChIKey: UAIQTJNTHQUGHL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.54, ALogP 4.43, HBA 6, HBD 0, PSA 64.43, QED 0.3
Compound (SMILES): CCCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: LNNYWGXLPKENRQ-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 277.37, ALogP 2.81, HBA 6, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O
InChIKey: AZLXVZNTYCPCQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.6, ALogP 4.78, HBA 6, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCc1ccccc1
InChIKey: NYKXEFZUYFKCAW-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 243.27, ALogP 2.64, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): COc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1
InChIKey: ZKWRDHCBHIAZKI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.53, ALogP 4.96, HBA 7, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): C=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1
InChIKey: MEZWCJSURFLCQS-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 395.28, ALogP 3.42, HBA 5, HBD 2, PSA 82.35, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN)c1ccccc1CC2
InChIKey: HJGLLZCKMKRCLO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCCCCn1ccnc1
InChIKey: JFUUICKSJOTRHS-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 292.81, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: XLHFEJDMGVYMHB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.56, ALogP 2.17, HBA 5, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccc2)cc1OC
InChIKey: CCNIZUGYJHOVMK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.41, ALogP 3.23, HBA 4, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: RXJHDPTVDHHRNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.4, ALogP 2.35, HBA 5, HBD 2, PSA 97.49, QED 0.73
Compound (SMILES): OCCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
InChIKey: DPOZLZXSEFHNDP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 419.71, ALogP 4.42, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(N)=NC1=O
InChIKey: GCYYTBFDBWGEKX-WDZFZDKYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.24, ALogP 2.32, HBA 6, HBD 1, PSA 90.98, QED 0.62
Compound (SMILES): CC1(C)CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1
InChIKey: YTUVMXHPTVLRKU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.48, ALogP 3.13, HBA 5, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): CCC[n+]1c(C)sc2c3c(ccc21)CCCC3.[I-]
InChIKey: DWMJOYPFYSDDES-UHFFFAOYSA-M
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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9866 nM (pChEMBL 5.010000228881836)
Descriptors: MW 246.4, ALogP 3.79, HBA 1, HBD 0, PSA 3.88, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIKey: COHWFKJGCBMCPO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.37, ALogP 4.72, HBA 8, HBD 2, PSA 170.55, QED 0.39
Compound (SMILES): CCN(CC(=O)Nc1cccc(F)c1)Cc1nc(O)c2ccccc2n1
InChIKey: WIRGMXCGXDTZIJ-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.39, ALogP 2.94, HBA 5, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIKey: UHEWHZMFGSHLFD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.23, ALogP 1.85, HBA 6, HBD 1, PSA 111.16, QED 0.67
Compound (SMILES): CCc1cc2ccccc2nc1S
InChIKey: PFDMSGAMJXISLF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 189.28, ALogP 3.09, HBA 2, HBD 1, PSA 12.89, QED 0.68
Compound (SMILES): CCCCn1c(-c2ccccc2)cnc1SCC(=O)NCCc1ccc(OC)c(OC)c1.Cl
InChIKey: WHWDEALJRXHMJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.61, ALogP 4.82, HBA 6, HBD 1, PSA 65.38, QED 0.4
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: KWURJTBVNPJIGP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.72, ALogP 2.87, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): Cc1cccc(N=C(S)NCC(C)CSc2ccc(Cl)cc2)c1
InChIKey: LNRBQWHWBGLVER-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 364.97, ALogP 5.58, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): CC(NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1)c1ccccc1
InChIKey: RKPHLGBKPQJMBC-CJLVFECKSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 393.43, ALogP 5.71, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nc2c1
InChIKey: MAGMGMCFVZPRFH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.45, ALogP 3.4, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc3c[nH]nc3c2)c(C)c1
InChIKey: FNXFNQNMGBVWMR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.4, ALogP 4.21, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): Cc1cccc(OCC(O)CN2CCN(C3CCCCC3)CC2)c1.Cl
InChIKey: VUOOSVWHOJWQIL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.49, ALogP 2.69, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: ANDITESYZDMDFP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 2.77, HBA 6, HBD 3, PSA 107.97, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cncc(Br)c1
InChIKey: GFBFAPMILNTTGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.77, ALogP 3.46, HBA 5, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21
InChIKey: IKLKSTLNLYYCEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.9, ALogP 4.03, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): COc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ASUMFZVKBIBPGG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.46, ALogP 7.16, HBA 5, HBD 1, PSA 56.79, QED 0.28
Compound (SMILES): COC(=O)C(CCSC)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: ZETWAMSVKSUKIE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.47, ALogP 2.61, HBA 4, HBD 1, PSA 55.4, QED 0.76