lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nn2c(N(C)CCO)cc(C)nc2c1-c1ccc(F)cc1
InChIKey: MUBUGTYTKYAYII-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 328.39, ALogP 2.83, HBA 5, HBD 1, PSA 53.66, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCCC2(C#N)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: IZZOVCHJKUUPBY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.36, ALogP 3.26, HBA 5, HBD 0, PSA 96.47, QED 0.62
Compound (SMILES): NC(=Nc1cccc2ccccc12)Nc1nc(O)c2c(n1)CCC2
InChIKey: LOFHAVLBSWQMMO-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.37, ALogP 2.88, HBA 4, HBD 3, PSA 96.42, QED 0.5
Compound (SMILES): O=C(CSCc1ccco1)N1CCc2ccccc21
InChIKey: APITVTNESFEFDZ-UHFFFAOYSA-N
Target: 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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.36, ALogP 3.1, HBA 3, HBD 0, PSA 33.45, QED 0.86
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)o1
InChIKey: SQZWLEISTCBLQR-PKNBQFBNSA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.39, ALogP 2.74, HBA 6, HBD 1, PSA 86.36, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)C(C)C(=O)NCC1CCCCC1
InChIKey: BWNQIKIGXLUTMS-UHFFFAOYSA-N
Target: 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 395.93, ALogP 3.3, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CCOc1ccc(Oc2nc(Nc3ccc(C)cc3)nc(N(C)C)n2)nn1
InChIKey: CARZJCPXLFDJSG-UHFFFAOYSA-N
Target: 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 367.41, ALogP 2.97, HBA 9, HBD 1, PSA 98.18, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1
InChIKey: YJSKBVFPCXOWIH-UHFFFAOYSA-N
Target: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.79, ALogP 2.36, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1)C(C)C
InChIKey: IBHSJOONMJWCRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.55, ALogP 4.82, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): COc1cc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: ZJOKTZVLFABJFS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 451.43, ALogP 2.09, HBA 10, HBD 1, PSA 131.97, QED 0.54
Compound (SMILES): COc1cccc(CN(C)Cc2cc(=O)oc3cc(O)c(Cl)cc23)c1.O=C(O)C(=O)O
InChIKey: LVODHICBBKNVND-UHFFFAOYSA-N
Target: 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 359.81, ALogP 3.79, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIKey: PNZRQKZMGXHRES-UHFFFAOYSA-N
Target: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.41, ALogP 2.36, HBA 6, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): NCCCn1cnc2ccccc21
InChIKey: ZPIGBNBDPBKNCO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 175.23, ALogP 1.39, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C
InChIKey: CGDSVILKFAMXFU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.36, ALogP 3.86, HBA 6, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(C3CCCCC3)c2=N)cc1
InChIKey: FVJXDTBNSYDNFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.58, ALogP 4.08, HBA 7, HBD 1, PSA 97.29, QED 0.46
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(Cl)ccc2o1
InChIKey: PRFVQULPQIEXCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.82, ALogP 4.98, HBA 5, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C
InChIKey: DASKOJOFVZLSDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.86, ALogP 4.45, HBA 6, HBD 0, PSA 74.33, QED 0.45
Compound (SMILES): CCSC(=O)N(CC)CC(=O)Nc1c(CC)cccc1CC
InChIKey: ZEUJDHKCRNBYHD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.47, ALogP 3.94, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIKey: PHWXUQDTWHSXFG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.74, ALogP 2.86, HBA 6, HBD 1, PSA 85.84, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(S(=O)(=O)NC)c1
InChIKey: YMXXWYARRKJRLK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.36, ALogP -0.19, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): CCOC(=O)CN(C)C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: CDQHQYZIGLEETI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 3.36, HBA 6, HBD 0, PSA 85.53, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIKey: ZSRPHRYCGKWIST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.42, ALogP -0.54, HBA 9, HBD 1, PSA 166.82, QED 0.36
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: CCLACQNSZHZXAI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.39, ALogP 1.45, HBA 6, HBD 1, PSA 84.25, QED 0.88
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: HFGUZPUSTSLYOX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.55, ALogP 4.9, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIKey: XSXJDVWVGUKTNT-UHFFFAOYSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.41, ALogP 2.1, HBA 6, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(N=C(S)NCc2ccccc2)C3)cc1
InChIKey: YJFJTKJLVSGBCL-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.6, ALogP 4.96, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: AFTHMAMOWSXMPL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.23, HBA 4, HBD 2, PSA 87.72, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2nc(O)c3ccccc3n2)cc1
InChIKey: YDWWPZFNUGKIBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.46, ALogP 4.22, HBA 6, HBD 1, PSA 84.78, QED 0.51
Compound (SMILES): O/C(=C\c1ccc2ccccc2n1)c1ccc(O)cc1O
InChIKey: JXBOAZVVECZNPW-SXGWCWSVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 3.7, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc(Cl)nc1
InChIKey: GRWJBZUBLRHTPW-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 283.74, ALogP 1.61, HBA 4, HBD 1, PSA 71.95, QED 0.87
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1
InChIKey: SFWXCLJILYWWHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c(C)c1
InChIKey: JATQTTJJFAXRLB-UHFFFAOYSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.48, ALogP 5.59, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): CN(C)C(S)=Nc1ccc(N2CCOCC2)cc1
InChIKey: YYHSGTGIMMQULW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10990 nM (pChEMBL 4.959000110626221)
Descriptors: MW 265.38, ALogP 2, HBA 3, HBD 1, PSA 28.07, QED 0.5
Compound (SMILES): CCCN(CCC)CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1
InChIKey: IQVVLEKRFBQEDW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.58, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccc(Cl)cc1Cl
InChIKey: BADMJSRGAJLWDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.25, ALogP 5.12, HBA 6, HBD 0, PSA 74.2, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: DQQJUPNOHSOPTI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.48, ALogP 2.66, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)COc2nncc3ccccc23)c1
InChIKey: BAHXWLDEFQJEAY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.35, ALogP 2.61, HBA 5, HBD 2, PSA 93.21, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1
InChIKey: ADWIXVISDNFSCL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.97, ALogP 3.77, HBA 7, HBD 1, PSA 108.68, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1
InChIKey: CQYKIJOFDOXRHR-UHFFFAOYSA-N
Target: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.79, ALogP 3.89, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LDTJAEJXPCMLTH-UHFFFAOYSA-N
Target: 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 432.51, ALogP 5.07, HBA 7, HBD 0, PSA 83.08, QED 0.22
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccn4)c32)cc(OC)c1OC
InChIKey: FSOCYNUFLUAOHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.41, ALogP 2.72, HBA 8, HBD 2, PSA 128.3, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIKey: NVSROMUDFRGGGF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.29, ALogP 2.29, HBA 5, HBD 0, PSA 79.83, QED 0.64
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC#N
InChIKey: JZIQCSREXMBMBQ-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 296.29, ALogP 1.96, HBA 7, HBD 1, PSA 109.63, QED 0.79
Compound (SMILES): CCC(NC(=O)NCc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIKey: LGKPSRDAHGKHFP-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 372.27, ALogP 3.49, HBA 3, HBD 2, PSA 59.59, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: LVMDJHCXBZJFSY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.46, ALogP 3.83, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2nc1O)C1CCCCC1
InChIKey: JDCGBNCPEVJAOY-UHFFFAOYSA-N
Target: 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 476.58, ALogP 4.86, HBA 9, HBD 1, PSA 102.33, QED 0.37
Compound (SMILES): O=C(c1ccc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)cc1)N1CCOCC1
InChIKey: UAIQTJNTHQUGHL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 493.54, ALogP 4.43, HBA 6, HBD 0, PSA 64.43, QED 0.3
Compound (SMILES): CCCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: LNNYWGXLPKENRQ-UHFFFAOYSA-N
Target: 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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 277.37, ALogP 2.81, HBA 6, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)C1=O
InChIKey: AZLXVZNTYCPCQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 505.6, ALogP 4.78, HBA 6, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCc1ccccc1
InChIKey: NYKXEFZUYFKCAW-UHFFFAOYSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.27, ALogP 2.64, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): COc1cccc(CN(Cc2ccco2)C(c2ccc(F)cc2)c2nnnn2C(C)(C)C)c1
InChIKey: ZKWRDHCBHIAZKI-UHFFFAOYSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.53, ALogP 4.96, HBA 7, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): C=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1
InChIKey: MEZWCJSURFLCQS-UHFFFAOYSA-N
Target: 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 395.28, ALogP 3.42, HBA 5, HBD 2, PSA 82.35, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN)c1ccccc1CC2
InChIKey: HJGLLZCKMKRCLO-UHFFFAOYSA-N
Target: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2
InChIKey: GJMQFSXVXCPFIT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.4, ALogP 3.6, HBA 4, HBD 1, PSA 62.12, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCC3=CCCCC3)c3ccco3)CC2)cc1
InChIKey: WBKWNBGFUXDGEO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 480.61, ALogP 3.27, HBA 6, HBD 2, PSA 87.05, QED 0.42
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCCC3=O)c2c1C
InChIKey: BIFLUBZZUCIUEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.43, ALogP 2.55, HBA 6, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): Cc1ccc(C)c(OCc2nc(-c3cccnc3)no2)c1
InChIKey: BNGVTRWPELQGMD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.32, ALogP 3.33, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCCCCn1ccnc1
InChIKey: JFUUICKSJOTRHS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.81, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: HXMZUCPEGWQSLE-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 316.45, ALogP 2.92, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: XLHFEJDMGVYMHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.56, ALogP 2.17, HBA 5, HBD 1, PSA 96.44, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccc2)cc1OC
InChIKey: CCNIZUGYJHOVMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.41, ALogP 3.23, HBA 4, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccon2)cc1Cl
InChIKey: MHICPJVHCSHMAF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.67, ALogP 3.28, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: RXJHDPTVDHHRNC-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 372.4, ALogP 2.35, HBA 5, HBD 2, PSA 97.49, QED 0.73
Compound (SMILES): OCCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
InChIKey: DPOZLZXSEFHNDP-UHFFFAOYSA-N
Target: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.71, ALogP 4.42, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2csc(N(C)C(=O)Cc3ccccc3)n2)c1
InChIKey: VKUXMBONWYCIJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 4.03, HBA 5, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccnc3)C2)c1
InChIKey: WOUUPTZAEJVKFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.34, ALogP 2.23, HBA 6, HBD 1, PSA 82.04, QED 0.91
Compound (SMILES): CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(N)=NC1=O
InChIKey: GCYYTBFDBWGEKX-WDZFZDKYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.24, ALogP 2.32, HBA 6, HBD 1, PSA 90.98, QED 0.62
Compound (SMILES): CC1(C)CCCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1
InChIKey: YTUVMXHPTVLRKU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.48, ALogP 3.13, HBA 5, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): CCC[n+]1c(C)sc2c3c(ccc21)CCCC3.[I-]
InChIKey: DWMJOYPFYSDDES-UHFFFAOYSA-M
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.4, ALogP 3.79, HBA 1, HBD 0, PSA 3.88, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIKey: COHWFKJGCBMCPO-UHFFFAOYSA-N
Target: 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 437.37, ALogP 4.72, HBA 8, HBD 2, PSA 170.55, QED 0.39
Compound (SMILES): Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)c1
InChIKey: BCJUEBNBIWEMBZ-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 387.52, ALogP 3.67, HBA 3, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): CCN(CC(=O)Nc1cccc(F)c1)Cc1nc(O)c2ccccc2n1
InChIKey: WIRGMXCGXDTZIJ-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 354.39, ALogP 2.94, HBA 5, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIKey: UHEWHZMFGSHLFD-UHFFFAOYSA-N
Target: 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 262.23, ALogP 1.85, HBA 6, HBD 1, PSA 111.16, QED 0.67
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: UZBMRPSSWVHSPL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.43, ALogP 3.47, HBA 6, HBD 1, PSA 87.13, QED 0.64
Compound (SMILES): CCc1cc2ccccc2nc1S
InChIKey: PFDMSGAMJXISLF-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 189.28, ALogP 3.09, HBA 2, HBD 1, PSA 12.89, QED 0.68
Compound (SMILES): CCCCn1c(-c2ccccc2)cnc1SCC(=O)NCCc1ccc(OC)c(OC)c1.Cl
InChIKey: WHWDEALJRXHMJQ-UHFFFAOYSA-N
Target: 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 453.61, ALogP 4.82, HBA 6, HBD 1, PSA 65.38, QED 0.4
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: KWURJTBVNPJIGP-UHFFFAOYSA-N
Target: 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 302.72, ALogP 2.87, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCCCC1
InChIKey: UQVKZNBOZFPTFH-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 370.39, ALogP 1.19, HBA 7, HBD 0, PSA 85.91, QED 0.69
Compound (SMILES): Fc1ccc(CN=C(S)NCc2cccc(Cl)c2)cc1
InChIKey: BUMSXNJATSOSKX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.81, ALogP 4.05, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: YRUJFPLDMAFEIS-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 296.28, ALogP 3.02, HBA 5, HBD 0, PSA 65.74, QED 0.42
Compound (SMILES): CC(C)CN1CCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CC1CCO
InChIKey: VABHUPUYJQFQAS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.94, ALogP 3.32, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): Cc1cccc(N=C(S)NCC(C)CSc2ccc(Cl)cc2)c1
InChIKey: LNRBQWHWBGLVER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.97, ALogP 5.58, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): CC(NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1)c1ccccc1
InChIKey: RKPHLGBKPQJMBC-CJLVFECKSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.43, ALogP 5.71, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): CC(C)C(OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)NC(N)=O
InChIKey: REPLBLRIBPSFFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.39, ALogP 0.9, HBA 6, HBD 3, PSA 144.66, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nc2c1
InChIKey: MAGMGMCFVZPRFH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.45, ALogP 3.4, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc3c[nH]nc3c2)c(C)c1
InChIKey: FNXFNQNMGBVWMR-UHFFFAOYSA-N
Target: 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 296.4, ALogP 4.21, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): Cc1cccc(OCC(O)CN2CCN(C3CCCCC3)CC2)c1.Cl
InChIKey: VUOOSVWHOJWQIL-UHFFFAOYSA-N
Target: 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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.49, ALogP 2.69, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: ANDITESYZDMDFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 362.44, ALogP 2.77, HBA 6, HBD 3, PSA 107.97, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cncc(Br)c1
InChIKey: GFBFAPMILNTTGP-UHFFFAOYSA-N
Target: 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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 455.77, ALogP 3.46, HBA 5, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CCOc1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: COYIYFCKAXEYSM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.39, ALogP 1.9, HBA 4, HBD 1, PSA 89.7, QED 0.82
Compound (SMILES): O=C(NN=C1CCCCCC1)c1ccc(Br)o1
InChIKey: LTGPLPDAYODTGM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.17, ALogP 3.48, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LEYFAHXUUFDOGS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.43, ALogP 2.39, HBA 6, HBD 0, PSA 60.47, QED 0.79