lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TZERFUCXCBLOGZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 357.4, ALogP 2.21, HBA 6, HBD 1, PSA 117.55, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Nc2nc(O)c3c(n2)CCCC3)CC1
InChIKey: FIKGYQICEWLSPX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 456.49, ALogP 3.35, HBA 6, HBD 2, PSA 95.42, QED 0.73
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: CGBRQRGLRUVXLG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 541.39, ALogP 6.75, HBA 6, HBD 1, PSA 77.11, QED 0.26
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(C#N)cc1
InChIKey: TXJBBDSTEPUFRW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.49, ALogP 3.18, HBA 5, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccccc1OC
InChIKey: DXLFLZOZGUYZEG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.46, ALogP 5.23, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): CCc1ccc(C2NC(S)=NC3=C2C(=O)CCC3)cc1
InChIKey: KAMYXZWXUXQEAD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.4, ALogP 3.19, HBA 3, HBD 2, PSA 41.46, QED 0.82
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(Cl)cc1
InChIKey: IMUAXTHITMLRGU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.99, ALogP 4.2, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIKey: PFANXOISJYKQRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.59, ALogP 7.24, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)c2ccc(F)cc2)s1
InChIKey: BDUYDKSMIOILGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.36, ALogP 2.61, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): Cc1cc(C(F)(F)F)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: LRYSCBANZWYFMN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.15, ALogP 4.49, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): Cc1c(C(=O)O/N=C(\N)c2ccccn2)cccc1[N+](=O)[O-]
InChIKey: ATMAFVHDJOILER-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.27, ALogP 1.78, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c(=O)n2N)c1
InChIKey: AKZDOSGIGQBKQF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 2.09, HBA 4, HBD 1, PSA 60.91, QED 0.67
Compound (SMILES): c1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: RUMMFSKZAJIGOV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.21, ALogP 3, HBA 4, HBD 0, PSA 52.06, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: YDHWWUWUPLNNIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.51, ALogP 4.11, HBA 9, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)ccc1OC1CCN(C(C)=O)CC1
InChIKey: AEMDIBONLGXSCK-RDJZCZTQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 2.71, HBA 4, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCc1ccco1
InChIKey: RLRCPBCOUNGYPI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.37, ALogP 0.95, HBA 8, HBD 1, PSA 107.84, QED 0.55
Compound (SMILES): COc1cccc(Nc2nc(N)nc(CCl)n2)c1
InChIKey: UTZXLUFZQFPMMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.7, ALogP 1.94, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccccc1
InChIKey: PHMVMMWEQRJBSL-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 335.41, ALogP 1.54, HBA 6, HBD 1, PSA 80.54, QED 0.78
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC(C)O1
InChIKey: PUNQMGQXRMWXMC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 2.8, HBA 5, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1
InChIKey: UVBVXUHABUKTAY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.86, ALogP 1.16, HBA 6, HBD 3, PSA 97.9, QED 0.64
Compound (SMILES): NC1=C(c2nc(O)c3ccccc3n2)C(=O)CN1CCc1ccccc1
InChIKey: AYAIJEUJBOCWBB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 2.09, HBA 6, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): O=C(O)C12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIKey: QLDVYFYGXPIVHC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.91, ALogP 3.89, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccccc3F)CC2)n1
InChIKey: JSMHRSWHPPRECX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.45, ALogP 2.81, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)c1O
InChIKey: RATUUZRQNKQURN-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 327.34, ALogP 1.74, HBA 5, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1
InChIKey: SBKRCXFSPMKXAU-SECBINFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 259.28, ALogP -0.28, HBA 4, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: CBLAPLFCKRWQFA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.49, ALogP 1.01, HBA 7, HBD 0, PSA 92.7, QED 0.77
Compound (SMILES): COC(=O)C(O)(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F
InChIKey: BEQBAYCBALTUCI-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 321.25, ALogP 1.49, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1
InChIKey: NHCGYYGTUSDBLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.32, ALogP 2.52, HBA 6, HBD 1, PSA 89.54, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCC(C)CC2)s1
InChIKey: OEAUNYFTTHCQHF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 2.22, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): N#Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: SPLDJWQKNDEDDN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.48, ALogP 5.18, HBA 5, HBD 1, PSA 92.33, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCC(=O)O)c1OC
InChIKey: IYWJPZXARFGICD-AATRIKPKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.38, ALogP 0.94, HBA 6, HBD 3, PSA 139.23, QED 0.41
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCOCC3)cc2)CC1
InChIKey: NLJUAQLATFCLND-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 381.5, ALogP 1.38, HBA 5, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): CN(c1ccccc1C(N)=O)S(=O)(=O)c1ccccc1
InChIKey: HZPACXAFYDJZCX-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 290.34, ALogP 1.61, HBA 3, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1ccc(F)cc1
InChIKey: LOIWYJLTOHATQV-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 361.46, ALogP 2.21, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: IEVBMKNJDYSJIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.54, ALogP 3.71, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): COc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: CSAYXUVPUDUXAA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.29, ALogP 3.35, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc23)cc1
InChIKey: NBTVGPIRDYVHLK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 517.61, ALogP 3.73, HBA 7, HBD 2, PSA 113.52, QED 0.4
Compound (SMILES): CSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: NTDRTSAQTBRJNC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.37, ALogP 3.86, HBA 5, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): N#Cc1ccccc1OCC(=O)NC(=O)NCc1ccco1
InChIKey: CRXFTCHRJLHQOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.29, ALogP 1.56, HBA 5, HBD 2, PSA 104.36, QED 0.87
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1OCC
InChIKey: GBALQDJUWKBQMT-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 441.49, ALogP 2.05, HBA 9, HBD 1, PSA 116.94, QED 0.48
Compound (SMILES): COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1
InChIKey: CTLMGDIMLWZKSM-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 356.16, ALogP 4.77, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): Cc1nc(N)ncc1C(=O)Nc1ccccc1
InChIKey: HZJRNNVBBUEJPR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.25, ALogP 1.62, HBA 4, HBD 2, PSA 80.9, QED 0.82
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1
InChIKey: SEWNSLMALNPYCK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.59, ALogP 5.39, HBA 7, HBD 1, PSA 84.84, QED 0.4
Compound (SMILES): CCC(=O)N(CCO)Cc1cc2ccc(C)c(C)c2nc1O
InChIKey: LXXPVPLYPLVCDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.37, ALogP 2.29, HBA 4, HBD 2, PSA 73.66, QED 0.89
Compound (SMILES): COc1ccc(-n2c(CC3C(=O)Nc4ccc(C)cc43)nc3ccccc3c2=O)cc1
InChIKey: GWEUVQFWBXAGEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCCn1ccnc1.O=C(O)C(=O)O
InChIKey: WNGZQUJBEYKYEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.77, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccnc1Cl
InChIKey: CRADEKBGDOZYGE-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.86, ALogP 3.54, HBA 5, HBD 1, PSA 78.68, QED 0.67
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: HHFWKZDEPDSECD-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 488.54, ALogP 1.52, HBA 5, HBD 3, PSA 120.6, QED 0.44
Compound (SMILES): COc1ccccc1C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])N(C)C
InChIKey: UMWHTDNMIJLCLN-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 448.55, ALogP 3.1, HBA 7, HBD 1, PSA 105.02, QED 0.46
Compound (SMILES): COc1cc(C(=O)NCCCCc2ccccc2)cc(OC)c1OC
InChIKey: FSPOLZHWNJQRBM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.42, ALogP 3.47, HBA 4, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3ccccc3Cl)oc(C)c12
InChIKey: ASPTWMUCSSXEGS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.83, ALogP 3.93, HBA 6, HBD 2, PSA 88.25, QED 0.68
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: GEWGOAHFMHZRDA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.44, ALogP 0.86, HBA 6, HBD 1, PSA 93.53, QED 0.7
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C(=O)N1C1CCCCC1
InChIKey: ADBFFFZOCDLIKY-PYCASWLRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.89, ALogP 3.64, HBA 4, HBD 0, PSA 58.97, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(c1)SC1=C(O)CCCC1=N2
InChIKey: PUZXSKGUUFMIAG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.33, ALogP 3.6, HBA 5, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): COC(=O)CC(NC(=O)Nc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: PUOSEJGWQRCVKR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 357.37, ALogP 3.33, HBA 5, HBD 2, PSA 110.57, QED 0.47
Compound (SMILES): O=C(CN1C2CCCC1CC(NC(=O)c1ccccc1)C2)Nc1nccs1
InChIKey: JBUDETLIPALPHD-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 384.51, ALogP 2.9, HBA 5, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): O=C(O)CC1(CC(=O)N2CCC(C(=O)O)CC2)CCCC1
InChIKey: NUWXCBXABKVPAB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.35, ALogP 1.73, HBA 3, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): CC1(c2ccco2)NC(=O)NC1=O
InChIKey: CLYDEKUAEQOFIL-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 180.16, ALogP 0.33, HBA 3, HBD 2, PSA 71.34, QED 0.61
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NC(C)c1ccccc1
InChIKey: PWVOHPXSIVNKEX-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 412.54, ALogP 5.13, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O
InChIKey: FXHQZEJEBWTOJA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.7, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): CCOc1ccc2c(C)c(C)c(=O)oc2c1OCC
InChIKey: CBANMJYTFABIIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.3, ALogP 3.21, HBA 4, HBD 0, PSA 48.67, QED 0.79
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(NC(=O)C(C)C)c1
InChIKey: OJYQUERGDFGJJR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.37, ALogP 3.45, HBA 5, HBD 2, PSA 110.57, QED 0.61
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1)C(C)C
InChIKey: KWUFUBDHZVEEOR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.45, ALogP 3.82, HBA 6, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2C1c1cccc(O)c1
InChIKey: IQVGVXLVGUSDBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.41, ALogP 3.31, HBA 5, HBD 1, PSA 79.98, QED 0.75
Compound (SMILES): O=C(NCc1ccco1)c1nn2cccnc2c1Cl
InChIKey: FUBOYLSCAVKWMH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.68, ALogP 1.91, HBA 5, HBD 1, PSA 72.43, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: QXXSUVLTINNKOY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 452.53, ALogP 4.1, HBA 7, HBD 0, PSA 77.43, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)c2sc3ncccc3c2-n2c(C)ccc2C)c1OC
InChIKey: JDXFOEVYKXXMQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.52, ALogP 4.65, HBA 6, HBD 1, PSA 65.38, QED 0.49
Compound (SMILES): Cc1nc2sc(C(c3cccc(F)c3)N3CCCC(C)C3)c(O)n2n1
InChIKey: MSZYVBDUAHETNH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.46, ALogP 3.77, HBA 6, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): CC1NC(C)C(C)N(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C1C
InChIKey: ODRYYALTRCCVOI-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 416.74, ALogP 3.78, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1
InChIKey: TVANRJKBTQJSBO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.38, ALogP 3.54, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: PIUPDCVOUYPRDR-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 481.53, ALogP 2.4, HBA 7, HBD 2, PSA 119.64, QED 0.38
Compound (SMILES): CCCCCCCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JRGPCABVZHCVJV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.54, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): Cc1cccc(N=C(S)NCc2ccccc2)c1C
InChIKey: PHQOOAAXUWVOHH-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 270.4, ALogP 4.01, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1cc(Cl)ccc1C
InChIKey: IQAGCIHJUUHKMC-QMMMGPOBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 2.33, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1.[I-]
InChIKey: UFYIXCJJBBKNTM-SQQVDAMQSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.17, ALogP 3.44, HBA 0, HBD 0, PSA 3.88, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1C(=O)N1CCCCC1
InChIKey: IKNYPTROLGKUTC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1
InChIKey: RJZWRNKQEIFWNX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.44, ALogP 4.94, HBA 5, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1
InChIKey: QEJWIHNSEFSFMH-GGAORHGYSA-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 415.53, ALogP 3.38, HBA 5, HBD 1, PSA 68.23, QED 0.77
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: UQVOHZHTDDAMNB-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 328.35, ALogP 3.03, HBA 8, HBD 0, PSA 74.68, QED 0.56
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccn1)OCc1ccccc1
InChIKey: ARXJZKXLEMUKHA-ZLNRFVROSA-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 415.49, ALogP 4, HBA 4, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): Cc1ccccc1CNC(=O)CN1CCSc2ccccc21
InChIKey: WLCWABANOAOXDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.44, ALogP 3.22, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(O)cc1
InChIKey: INJIQHBFFMCXPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.18, ALogP 4.11, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: ODDZUCRQOLEWCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.36, ALogP 3.18, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccnc1
InChIKey: RRWDFRLGOIMWST-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 = 3989 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.8, ALogP 4.76, HBA 4, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1ccccc1F
InChIKey: FWZKIEUKPYQIEJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1csc2ccccc12
InChIKey: XBPJRLOTGOHRGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.43, ALogP 4.1, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccco2)cn1
InChIKey: RJIJSAVUDTYITF-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 273.29, ALogP 2.67, HBA 4, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)c2ccncc2)CC1
InChIKey: KBOBEDQCTCVBAO-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 261.37, ALogP 3.84, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): C[C@@H](O)C(C(=O)N1CCNCC1)n1cc([C@@H](N)CCCCN)nn1
InChIKey: DZZJZGQGXDMYLZ-RJTITELWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP -1.24, HBA 8, HBD 4, PSA 135.32, QED 0.44
Compound (SMILES): CCN1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: QDYPJKCCLPSRKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.83, ALogP 2.61, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: OGPAHBYNEJBWTE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.87, ALogP 2.99, HBA 5, HBD 1, PSA 65.54, QED 0.8