lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1
InChIKey: FJNIGWRORKFIJR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.4, ALogP 3.27, HBA 6, HBD 1, PSA 74.66, QED 0.53
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2c1C
InChIKey: OLZPSAROTDJSNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 418.52, ALogP 4.91, HBA 5, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3ncsc3c2)c1C
InChIKey: ZOILMRVXTXARLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.47, ALogP 3.96, HBA 7, HBD 0, PSA 70.42, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: MNOASTLHTGPZOE-VBKFSLOCSA-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 323.35, ALogP 3.55, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1
InChIKey: LXTJEWSZGJHDLH-SJKOYZFVSA-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 376.84, ALogP 3.55, HBA 4, HBD 2, PSA 71.03, QED 0.86
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: CNZKCAOEYCTGLC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.38, ALogP 4.28, HBA 5, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: NFWSXQWSKKNVNL-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 282.37, ALogP 3.79, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIKey: SQQJLZJKJMLQJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.66, ALogP 2.75, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1nc2nc(COc3ccccc3)nn2c(O)c1Cc1ccccc1
InChIKey: QQRPUYZTDFHEBY-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 346.39, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: FORSWFXEYBBUPH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.49, ALogP 1.94, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CSc1nnc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)s1
InChIKey: CXPQGAMNMXVDKT-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 347.42, ALogP 3.24, HBA 7, HBD 1, PSA 85.09, QED 0.58
Compound (SMILES): Oc1[nH]c2ccccc2c1C1=NCCCCC1
InChIKey: SCIAMDMLNUMNAD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.29, ALogP 3.24, HBA 2, HBD 2, PSA 48.38, QED 0.77
Compound (SMILES): O=C(Nn1c(Cc2cccs2)nc2ccccc2c1=O)c1cccs1
InChIKey: FCBIYVMKAMUMGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.45, ALogP 3.49, HBA 6, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIKey: HYLFWCNHNCDAPV-ACCUITESSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.65, ALogP 4.41, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): CC1CCN(c2ccc(N)cc2Cl)CC1
InChIKey: KDGRQSQBUKTTMH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.74, ALogP 3.16, HBA 2, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/Nc1ccc(Oc2ccccc2)cc1
InChIKey: GTSBCSSTRUOSQJ-WUKNDPDISA-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 482.49, ALogP 5.55, HBA 7, HBD 2, PSA 106.87, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)C(c1ccccc1)OC2=O
InChIKey: LDNVHPNRWHQLFG-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 254.24, ALogP 2.64, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): O=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1
InChIKey: GTNBBLKXMBLSLW-WEVVVXLNSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2831.6 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.22, ALogP 4.67, HBA 4, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1
InChIKey: ZBGBOCNSIIODOZ-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 315.3, ALogP 2.58, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): CCN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1
InChIKey: CKVCZLKVWCAEAR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): Cc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: WHGCQPQZQBCMTM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 252.34, ALogP 4.18, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: IDVIIEKCBYGBGJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 519.6, ALogP 6.15, HBA 6, HBD 2, PSA 89.55, QED 0.29
Compound (SMILES): Cc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1
InChIKey: YUXVGZXVJRJTPT-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 432.57, ALogP 5.98, HBA 2, HBD 2, PSA 44.28, QED 0.22
Compound (SMILES): CC(C)CNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
InChIKey: HKSVXVWWJWILJJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.5, ALogP 3.27, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): CCCCOCC1CN(c2ccccc2)C(=O)CS1
InChIKey: PIQGPUBCFQPQIT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.41, ALogP 2.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1
InChIKey: KYCRXTCGRFHPML-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.38, ALogP 2.16, HBA 5, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: QUKWEGYBVDQTAW-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 365.21, ALogP 6.04, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: XRQNZEZLCWALPB-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 229.24, ALogP 2.73, HBA 3, HBD 1, PSA 59.31, QED 0.82
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2cccc(Cl)c2)n1
InChIKey: YPVPPLBJYTVEKJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.78, ALogP 2.43, HBA 6, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nc4ccc(F)cc4s3)CC2=O)c(OC)c1
InChIKey: AURMEYVPCZQMNV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3692 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.45, ALogP 3.44, HBA 6, HBD 1, PSA 80.76, QED 0.69
Compound (SMILES): Cn1cc(Br)c(C(=O)NC(=S)N2CCN(c3ccccn3)CC2)n1
InChIKey: RVARBCZSZGAFRY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.31, ALogP 1.41, HBA 6, HBD 1, PSA 66.29, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1NSc1ccccc1[N+](=O)[O-]
InChIKey: FWTUVJGMKKXNEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.3, ALogP 3.41, HBA 5, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1
InChIKey: FNTCWPJIMZGGJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 2.27, HBA 5, HBD 2, PSA 90.73, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIKey: IOUWKAKVBRGSFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.35, ALogP 1.19, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NC3CCCCC3)o2)c1
InChIKey: TYTDSPILSLNYIV-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 281.36, ALogP 4.27, HBA 4, HBD 1, PSA 61.85, QED 0.91
Compound (SMILES): CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIKey: FESXEPQLEPYLGZ-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 318.35, ALogP 0.48, HBA 5, HBD 1, PSA 61.34, QED 0.89
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ncccc3[N+](=O)[O-])ccc12
InChIKey: LRBXMCYCGCTWGI-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 298.25, ALogP 3.2, HBA 6, HBD 0, PSA 95.47, QED 0.42
Compound (SMILES): CCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(OCC)c1OCC
InChIKey: NEAFICRHTJPPJP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.43, ALogP 3.54, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIKey: JKYGCAADRXKLDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.52, ALogP 4.91, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): CC(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: WJLXAGMSMSQUKX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.51, ALogP 1.63, HBA 7, HBD 2, PSA 105.04, QED 0.57
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2)ccc1N1CCOCC1
InChIKey: NNOVHZRJNQMRRP-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 312.37, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=NC#N)SCC)cc1
InChIKey: HBIGVILDVPQBLW-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 249.34, ALogP 3.09, HBA 4, HBD 1, PSA 57.41, QED 0.51
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cc(NC(C)=O)ccc4OC)sc3n2)cc1
InChIKey: QJNKZTORCNXNKK-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 450.52, ALogP 4.6, HBA 7, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IACJPEKDDUMOQJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 473.56, ALogP 3.08, HBA 6, HBD 0, PSA 88.4, QED 0.44
Compound (SMILES): CCN(c1ccc(NC(=O)CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1)C(C)C
InChIKey: GZOIKKYCWRAYHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.51, ALogP 3.09, HBA 5, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): NC(=Nc1ccccc1)Nc1nc(O)cc(CSc2nnnn2-c2ccccc2)n1
InChIKey: REBKNJAARCSCLL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.47, ALogP 2.51, HBA 9, HBD 3, PSA 140.02, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccnc1
InChIKey: STMYBOBBWOZTMD-VMPITWQZSA-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 283.29, ALogP 2.32, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)Nc1ccc(OC)cc1
InChIKey: HAVBGMQWNLAZNW-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 508.6, ALogP 4.23, HBA 7, HBD 2, PSA 120.76, QED 0.4
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1
InChIKey: WLSZNQHAOUDXGQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): CC(NC(=O)c1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1
InChIKey: DHSOLVBFSVPKOY-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 362.41, ALogP 1.6, HBA 5, HBD 2, PSA 107.72, QED 0.86
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])n1)c1ccccc1[N+](=O)[O-]
InChIKey: IBRNTSDETLHNMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.34, ALogP 3.4, HBA 7, HBD 2, PSA 157.37, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2F)no1
InChIKey: OXVSTMMEONNUHW-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 295.29, ALogP 3.89, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: YZISKQQWJKSNFF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 412.56, ALogP 3.94, HBA 5, HBD 1, PSA 75.19, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)NC(C)(C)C
InChIKey: AKBZYCFHKJFGED-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 385.44, ALogP 3.66, HBA 5, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): COc1ccc(Cl)c2c3n[nH]c(SCc4ccccn4)nc-3nc12
InChIKey: LZMWMIABIFUNNA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.83, ALogP 3.81, HBA 6, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC
InChIKey: PSYDMQMBDOLEEN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.27, ALogP 2.53, HBA 6, HBD 0, PSA 74.97, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIKey: JEHYFTCANSFZOE-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 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 77.4, QED 0.48
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCC1
InChIKey: KEKFMLJGZAMCHA-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 398.28, ALogP 3.25, HBA 4, HBD 0, PSA 67.59, QED 0.79
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCOc1ccc(F)cc1
InChIKey: WBJOIZVEWRCILF-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 321.33, ALogP 2.05, HBA 4, HBD 0, PSA 63.68, QED 0.86
Compound (SMILES): CCSC1=C(C#N)C(c2ccc(OC)c(OC)c2)CC(=O)N1
InChIKey: VRHRTIGJQZCFEL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.4, ALogP 2.8, HBA 5, HBD 1, PSA 71.35, QED 0.9
Compound (SMILES): Cc1ccc(C)n1C1CCS(=O)(=O)C1
InChIKey: AMFAYDHXZJMHDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.3, ALogP 1.46, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1ccccc1O
InChIKey: SGTBLOLIOXEEQZ-LGMDPLHJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.47, ALogP 2.67, HBA 6, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): Cc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1
InChIKey: BBTWRJXZHONWPO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.42, ALogP 3.75, HBA 6, HBD 2, PSA 71.31, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)c1OC
InChIKey: PDMOJCQFZLCIMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.45, ALogP 3.53, HBA 7, HBD 1, PSA 82.45, QED 0.55
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: KGZIICYCZKVZOP-IJVOEZGUSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.5, ALogP 4.09, HBA 3, HBD 0, PSA 41.26, QED 0.37
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCc2ccc(CC)o2)sc(C)c1C
InChIKey: PDKNDDNVRANJIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.45, ALogP 4.27, HBA 5, HBD 1, PSA 68.54, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1Cl)CS2
InChIKey: JOJFFPDDUBHMPN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.36, ALogP 5.28, HBA 5, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12
InChIKey: WNACGRHPAGFFFN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.44, ALogP 3.21, HBA 8, HBD 0, PSA 102.28, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)Sc1cccc(Cl)c1
InChIKey: FVRLBBZGPIELNK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.78, ALogP 3.8, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): CCN1C(=O)/C(=C/N(C)c2ccccc2)OC1=S
InChIKey: XGSVSNJXIXEAEW-LUAWRHEFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.33, ALogP 2.13, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cc(Cl)cc(Cl)c1
InChIKey: BMTOLXITXSRTDZ-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 471.75, ALogP 4.77, HBA 5, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): COc1ccc(Nc2oc(COc3ccccc3F)nc2C#N)cc1
InChIKey: LFFYJHLAMKAZAV-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 339.33, ALogP 4.02, HBA 6, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N
InChIKey: DJNLNKIEZTVUNU-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 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.86, ALogP 3.2, HBA 6, HBD 1, PSA 90.35, QED 0.75
Compound (SMILES): CCn1c(/C=C/c2c[nH]c3ccccc23)nc2ccccc2c1=O
InChIKey: AFPHGMQLKVAJDU-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 315.38, ALogP 4.07, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIKey: YCMKRSHXYCDEOQ-KPKJPENVSA-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 354.41, ALogP 4.73, HBA 4, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCCN4CCOCC4)cc3C2=O)cc1
InChIKey: YYMUPFGGMPRRFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.44, ALogP 1.86, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): NC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCCC2
InChIKey: BTSDDJSLAJOCKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.47, ALogP 3.76, HBA 3, HBD 3, PSA 67.48, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)sc2nc(-c3ccccc3)cn12
InChIKey: ILGFXCZXYYSBMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIKey: RBOXCOILKAXHQI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.54, ALogP 2.34, HBA 9, HBD 1, PSA 99.75, QED 0.42
Compound (SMILES): COc1cc(C(=O)CCN2CCC(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIKey: MMNICKFKXZDTEL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.46, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): Cc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1Cl
InChIKey: XTEBXYNKCIMAIG-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 519.01, ALogP 5.29, HBA 5, HBD 2, PSA 73.91, QED 0.41
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1
InChIKey: SMQQJKWZAAYCDV-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 306.33, ALogP 3.43, HBA 2, HBD 0, PSA 6.48, QED 0.86
Compound (SMILES): N=C(NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccnc1
InChIKey: RUMKQARJATWYTO-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 331.38, ALogP 3.36, HBA 4, HBD 2, PSA 75.07, QED 0.44
Compound (SMILES): OCCNc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: BOAWPGVFGGCCON-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.36, ALogP 0.48, HBA 7, HBD 2, PSA 77.41, QED 0.81
Compound (SMILES): CSCCC(N/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O)C(=O)OC(C)(C)C
InChIKey: INDSEMYXMYTXGY-SDNWHVSQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.95, ALogP 2.86, HBA 7, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: SOVNTVIZRJLVLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 1.54, HBA 5, HBD 1, PSA 84.3, QED 0.92
Compound (SMILES): OCC#CC[N+]1(CC#Cc2ccccc2)CCCC1.[Br-]
InChIKey: UFUFNGQYLZGVSW-UHFFFAOYSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.35, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIKey: CSJDSJQKLZFJQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 449.57, ALogP 3.48, HBA 6, HBD 1, PSA 89.87, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIKey: FSXJUGIZWSLCGH-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 396.42, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(c1nc2ccccn2c1CNCCCn1ncc2ccccc21)N1CCOCC1
InChIKey: IPRDWGAGGQDKRS-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 418.5, ALogP 2.34, HBA 7, HBD 1, PSA 76.69, QED 0.47