lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1CCNC(=O)CC1Oc2ccccc2NC1=O
InChIKey: FKSRXOUJSKNUNR-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 331.42, ALogP 1.77, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: ODERBZFANUDJQA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCn2nnc3ccccc32)cc1
InChIKey: KBVLOANCRVKJQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.77, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(C)(C)n1nnnc1SCC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O
InChIKey: DAQGZPWYNLADRK-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 401.46, ALogP 0.84, HBA 10, HBD 2, PSA 146.5, QED 0.58
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2
InChIKey: KZJUVEPDMFXBJC-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 388.88, ALogP 4.19, HBA 6, HBD 1, PSA 80.91, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIKey: AUMOOVYEYANOKX-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 523.64, ALogP 4.97, HBA 7, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): Cn1c(NCc2ccccc2O)nc2ccccc21
InChIKey: JMFPCHVLTFQTHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.75
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: HGDJOQHOGBFBLT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.45, ALogP 3, HBA 7, HBD 1, PSA 118.54, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1
InChIKey: PQDLRMDJYZIBPF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.43, ALogP 3.83, HBA 6, HBD 0, PSA 76.8, QED 0.57
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc(F)cc1
InChIKey: CNBHCHPORUFEKS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.12, ALogP 2.88, HBA 5, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCCCC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3
InChIKey: XNJVUROAEYBHLY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 3.01, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): CCCCCc1nc2c(O)nc3ccccc3c2o1
InChIKey: CCIUKSDSELGFMH-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.3, ALogP 3.81, HBA 4, HBD 1, PSA 59.15, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12
InChIKey: RMLJAQSENLLFPC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.39, ALogP 3.4, HBA 6, HBD 1, PSA 72.18, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: AQWYIXYGJTWAGV-LFYBBSHMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.9, ALogP 4.71, HBA 4, HBD 3, PSA 83.37, QED 0.41
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2)o1
InChIKey: TZZKTURKDLWLQM-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 268.27, ALogP 3.71, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cccs1
InChIKey: WZNVRQOYBMQWKT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.51, ALogP 4.53, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): CCCN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: KBNTTZWNTANRGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.45, ALogP 2.97, HBA 6, HBD 0, PSA 71.7, QED 0.65
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1ccccc1Cl
InChIKey: CQAVBDRHVSQEJF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.83, ALogP 3.86, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: DANDKXHCQIMLQD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 2.73, HBA 3, HBD 1, PSA 43.26, QED 0.9
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1
InChIKey: CTSIZGIRCMHWOH-RCCKNPSSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.46, ALogP 4.81, HBA 3, HBD 2, PSA 82.27, QED 0.37
Compound (SMILES): CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: OHINHWQDFHOSJR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.38, ALogP 1.79, HBA 6, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): CCc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: MIFVHNNAIDORDI-JLJGJNDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 2.86, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1Cc1ccccn1
InChIKey: FTKVVUFPZAEASE-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 276.3, ALogP 2.69, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1CC[N+](=O)[O-]
InChIKey: ZYPWPBOAEPMVPE-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 270.29, ALogP 2.76, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1N/C=C1/C(=O)N(c2nccs2)C(=O)c2ccccc21
InChIKey: ARDSUFCKMMCFOU-RVDMUPIBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.41, ALogP 3.48, HBA 6, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): CN(C)c1cc(-c2ccc(Cl)cc2Cl)oc(=O)c1Cl
InChIKey: QYYYBVBBCSVOOM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.59, ALogP 4.33, HBA 3, HBD 0, PSA 33.45, QED 0.83
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC1CCCCC1
InChIKey: YALDNWAYWVJPAA-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 351.45, ALogP 3.99, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): Cl.N=c1ccn(Cc2cccc(Cl)c2)cc1
InChIKey: KSTYBZSIRSTAHC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 218.69, ALogP 2.67, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): c1ccc(-c2cnc(CSc3ncnc4sccc34)o2)cc1
InChIKey: IAAOEYCSJTZNIK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.42, ALogP 4.64, HBA 6, HBD 0, PSA 51.81, QED 0.4
Compound (SMILES): Oc1nc(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)nc2ccccc12
InChIKey: OXWMPKCQMXYBPV-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 432.48, ALogP 5.27, HBA 7, HBD 1, PSA 76.97, QED 0.37
Compound (SMILES): O=C(NCCOc1ccc(F)cc1)c1ccccc1SCc1ccccc1
InChIKey: WSZYPQKVIRJAOU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.47, ALogP 4.93, HBA 3, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: SRHVSXOYQOVQLF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.5, ALogP 5.22, HBA 6, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1
InChIKey: OMIFALZEMXWVJL-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 392.36, ALogP 4.06, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCCCC1)c1ccccc1
InChIKey: HIXMLAOMOWYBAW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 3.11, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: JJTISAXDTGNCMY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 261.32, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: BHRDJGZWRNNORC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 453.02, ALogP 5.33, HBA 7, HBD 0, PSA 59.73, QED 0.38
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: QXIHUBWNLRPDRU-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 497.65, ALogP 3.34, HBA 7, HBD 0, PSA 88.4, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2c(Cl)nc3ccccn23)cc1
InChIKey: RRSXKQQQHALWBX-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.77, ALogP 3.65, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CNc1ccccc(C(=O)/C=C/c2ccccc2OC)c1=O
InChIKey: VCRCMBDSDSYJIU-VAWYXSNFSA-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 295.34, ALogP 2.99, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccccc1
InChIKey: ZVHYMGOHRJWSMZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.46, ALogP 3.8, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: SJNQUKBNTOPTMF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.23, ALogP 5.48, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1C
InChIKey: BTYRGCITZRELSG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.6, ALogP 2.8, HBA 6, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): O=C(COc1ccc(Cc2ccccc2)cc1)c1ccc(F)cc1
InChIKey: YVZRFINNIQZJNW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.36, ALogP 4.68, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CCCCC(CC)CNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: QUGWPQDILZTLSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.55, ALogP 2.64, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cc1ccc(C(CC(=O)N2CCOCC2)c2ccco2)cc1
InChIKey: AFBWAJQRQKNZTG-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 299.37, ALogP 2.97, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): CC(C)OC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIKey: XHTBHDMKIJBMQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.49, ALogP 4.33, HBA 6, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): O=C(COc1ccccc1Cl)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IAEUUIIOQSRASQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.92, ALogP 1.8, HBA 6, HBD 0, PSA 93.22, QED 0.59
Compound (SMILES): CC1CCN(CCCn2c(=S)[nH]c3c(sc4ccc([N+](=O)[O-])cc43)c2=O)CC1.Cl
InChIKey: WJOSFGIRRMQGLL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 4.3, HBA 7, HBD 1, PSA 84.17, QED 0.38
Compound (SMILES): Cc1occc1-c1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C
InChIKey: PDZGHAIQPMKFEQ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.3, ALogP 3.45, HBA 8, HBD 0, PSA 78.22, QED 0.46
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Br)cc2)CCCC1
InChIKey: HFHNCUQSNIZPED-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.36, ALogP 6.41, HBA 4, HBD 2, PSA 75.36, QED 0.33
Compound (SMILES): CC(C)CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIKey: QTOBZGFDXQCHKC-GHRIWEEISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.47, ALogP 4.46, HBA 5, HBD 1, PSA 81.42, QED 0.66
Compound (SMILES): CN(C)CCCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: AFKNMFXTZTZWHJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.61, ALogP 4.33, HBA 6, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: CIANXVQOCGMLEX-GDGARQCUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5644 nM (pChEMBL 5.25)
Descriptors: MW 442.48, ALogP 3.45, HBA 9, HBD 1, PSA 117.55, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccc(OC)cc1
InChIKey: MYLLHPVLIARBIU-DTQAZKPQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.45, ALogP 5.36, HBA 7, HBD 1, PSA 82.82, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: BWHAAJZHNHZCTK-KPKJPENVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.44, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nccnc3c2)CC1
InChIKey: JEOFEORCKBWRPW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 1.94, HBA 5, HBD 1, PSA 87.66, QED 0.91
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: XZBDEHJCCUXVEA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.2, ALogP 0.05, HBA 8, HBD 0, PSA 130.28, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIKey: LGJGMTWKZNWTDW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.57, ALogP 3.16, HBA 9, HBD 1, PSA 140.33, QED 0.36
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RKALWBQDCWDXHF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.05, ALogP 4.15, HBA 8, HBD 0, PSA 79.54, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIKey: SANNZRCUYSBKKT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 4.35, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CCC(=O)c1ccc(CCCCCC(=O)O)s1
InChIKey: KNXLDCOHLJMGGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.35, ALogP 3.53, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: YWBZKKOETSJBFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.47, ALogP 3.5, HBA 5, HBD 0, PSA 97.59, QED 0.56
Compound (SMILES): Cc1cc(N)ccc1N1CCCC1.Cl
InChIKey: TYYWITYEVLLJLH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 176.26, ALogP 2.18, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): O=C(O)CCSCC(=O)c1ccc2c(c1)OCCO2
InChIKey: FFOJQAYFJOLLGM-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 282.32, ALogP 1.85, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(OCCN(C)c2ccccn2)cc1
InChIKey: LULYIBTXNBZBRX-ACCUITESSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.41, ALogP 2.85, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIKey: UCIKKNUBRVPSHT-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 361.44, ALogP 3.8, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: URGDMIFJKCBJNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.52, ALogP 4.35, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): Cc1ccc(-n2nnc(-c3nccn3C)n2)cc1
InChIKey: DUTRCJPQJKJCTA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.27, ALogP 1.37, HBA 6, HBD 0, PSA 61.42, QED 0.68
Compound (SMILES): CCOC(=O)C(Cc1cc(C(C)=O)ccc1OC(C)C)C(=O)OCC
InChIKey: NBOWACXEHOYOEI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.41, ALogP 2.96, HBA 6, HBD 0, PSA 78.9, QED 0.39
Compound (SMILES): Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIKey: KDHWKKKCTGJCJO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.47, ALogP 4.02, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): O=c1sc2ccccc2n1COc1ccccc1
InChIKey: IRGYDGKLOPGGBS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.31, ALogP 3.1, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: UWLACILZIURUNB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.43, ALogP 2.51, HBA 6, HBD 1, PSA 90.93, QED 0.76
Compound (SMILES): Cc1ccccc1NC1=NC(=O)CC(c2ccccc2)S1
InChIKey: KQXPYTWTWBLOKP-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 296.4, ALogP 4.17, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ADZYJHMZOKZOSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.44, ALogP 3.76, HBA 8, HBD 0, PSA 100.15, QED 0.23
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1
InChIKey: SIRGGXUYWCTVEA-DEOSSOPVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.61, ALogP 4.45, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccccc4)on3)n2)cc1
InChIKey: SHTZGSLWYNSLDZ-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 358.4, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nc4ccccc4s3)n(C)c(=O)c2S1
InChIKey: KBBRRKHUUMDJSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 3.16, HBA 8, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: CNQIDDIVVVOOHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.5, ALogP 4.85, HBA 5, HBD 0, PSA 42.85, QED 0.38
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2c(F)cccc2F)[C@H]2CC3(CC=C12)OCCO3
InChIKey: DLJYRDMGGUMXOM-UGSOOPFHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.38, ALogP 2.91, HBA 6, HBD 1, PSA 115.85, QED 0.78
Compound (SMILES): O=C(/C=C\c1ccccc1OC(=O)c1ccccc1F)c1cc2ccccc2o1
InChIKey: XVOVQMXJRXWHJZ-YPKPFQOOSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.38, ALogP 5.69, HBA 4, HBD 0, PSA 56.51, QED 0.19
Compound (SMILES): COc1ccccc1CNC(=O)Cn1cc2c(n1)CCCC2
InChIKey: UNCGGDWPSVMMCM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.37, ALogP 2.09, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): COc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: MJDAUSZYWQQRBL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.6, ALogP 4.52, HBA 5, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): CC1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1
InChIKey: RMDSCSYCOGQKCX-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 290.39, ALogP 2.86, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): COC(=O)Cc1c(C)c2c(OCc3nn[nH]n3)cc(C)cc2oc1=O
InChIKey: PPUBQGVLSBQZDL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.33, ALogP 1.22, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC
InChIKey: SDZVOXBOXQAODS-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 479.59, ALogP 3.6, HBA 9, HBD 2, PSA 134.05, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PKUSHMFPTILMCD-DUXPYHPUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.21, ALogP 0.84, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1.Cl
InChIKey: KQVIFZIHKJFQEI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.51, ALogP 4.02, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CCCc1cc(O)nc(SCc2cc(Cl)ccc2OC(F)F)n1
InChIKey: ONHRFCYUQPVJBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.81, ALogP 4.68, HBA 5, HBD 1, PSA 55.24, QED 0.57
Compound (SMILES): CCSc1nnc(NC(=O)c2cccs2)s1
InChIKey: IIDDJVFVEVKMJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.39, ALogP 2.96, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C1CC(Sc2nc[nH]n2)C(=O)N1c1ccccc1
InChIKey: VLSAMKRKIRBAKL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.31, ALogP 1.23, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): COc1cccc2c1C(=O)c1ccc3ccccc3c1C2=O
InChIKey: XJIHSPHVXWPAEW-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 288.3, ALogP 3.62, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccccn2)no1
InChIKey: HFQAKYAHERVUPT-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 336.18, ALogP 4.58, HBA 5, HBD 0, PSA 61.04, QED 0.7