lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C(\C(=O)O)C(C(=O)O)=C2CCCCC2)c2ccccc21
InChIKey: VFWPAHUMBGIQIX-WJDWOHSUSA-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 339.39, ALogP 3.99, HBA 3, HBD 2, PSA 79.53, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: RUPYJJDFNZWYFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.43, ALogP 2.81, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1cccc2c(-c3ccccc3)cc(O)nc12
InChIKey: SVACTKZQDNRSIM-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCN(Cc1ccncc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ROYIPJRWVNZVBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.38, ALogP 4.31, HBA 4, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): Cc1nnc2c3ccccc3c(Cl)nn12
InChIKey: KBOSDDNHLXFFIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.65, ALogP 2.24, HBA 4, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): CSc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1
InChIKey: XFRKHGDKNCRELF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.55, ALogP 4.38, HBA 7, HBD 1, PSA 80.24, QED 0.44
Compound (SMILES): CCOc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIKey: HRABQUZHNFLJEK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.58, ALogP 4, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): O=C(CSc1nc(-c2ccccc2O)n[nH]1)N1CCCc2ccccc21
InChIKey: LCVTUJSVPBFKAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.45, ALogP 3.25, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(C2=NNC(=O)CC2C)cc1[N+](=O)[O-]
InChIKey: YOSSKNZHADPXJX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.35, ALogP 2.3, HBA 5, HBD 1, PSA 87.84, QED 0.67
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIKey: ZCOGISCLRFAOTF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.55, ALogP 4.44, HBA 6, HBD 1, PSA 118.85, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: DWUXNTNPZFMOAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.38, ALogP 3.65, HBA 3, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): Cc1nnc(SCc2ccccc2CSc2nnc(C)s2)s1
InChIKey: RCCVYJHLDSADMV-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 366.56, ALogP 4.59, HBA 8, HBD 0, PSA 51.56, QED 0.59
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)N1CC(O)CC1C(=O)O
InChIKey: SKAZUZUAPBSAJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.34, ALogP 0.35, HBA 5, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1cncc(Br)c1
InChIKey: VDSMXLIOVPBSOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: HVJHNSJQOKNDHU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.29, ALogP 2.53, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCCc1nc2[nH]nc(N)c2c2c1CCCC2
InChIKey: ILRBNIWYTJOMCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 2.37, HBA 3, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc12
InChIKey: SXQQDDNXVSOHCY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 422.5, ALogP 2.59, HBA 10, HBD 0, PSA 86.56, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: RZNRKXGAJMGLIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.68, ALogP 5.71, HBA 6, HBD 0, PSA 77.05, QED 0.09
Compound (SMILES): O=C(Nc1nccs1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: NTLLMIRIELGOBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 2.36, HBA 6, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(CC(=O)O)cc2)n1
InChIKey: OKUOKTLNLXNPKM-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 373.42, ALogP 3.8, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: LHLMRDAASBJJEP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.44, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.67
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: LERMIPDQTUVJBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: KJHSZKFNWAMUIB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 399.29, ALogP 4.39, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIKey: LQKYZSYRLWUYET-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 282.68, ALogP 2.47, HBA 4, HBD 1, PSA 76.74, QED 0.87
Compound (SMILES): Cc1csc2nc(COc3ccc(NC(=O)COc4ccc(F)cc4)cc3)cc(=O)n12
InChIKey: AQAXHKSIPWZVAS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 439.47, ALogP 3.8, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C32C(=O)c2ccco2)cc1
InChIKey: FVJCTUJDQHORGG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.3, ALogP 5.13, HBA 5, HBD 0, PSA 73.58, QED 0.23
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: MSYCTQCXKWCEQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.62, ALogP 2.78, HBA 7, HBD 2, PSA 118.8, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: PELRDEHUTROUKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): COc1ccc(-c2nc3c(-c4ccc(F)cc4)cnn3cc2C)cc1F
InChIKey: RJWCZBUEDNDZOK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.36, ALogP 4.66, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N3CCCCC3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: ZHTZWVMZNGEMCV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.55, ALogP 4.21, HBA 5, HBD 0, PSA 68.31, QED 0.66
Compound (SMILES): Nc1ccc2cc(Br)ccc2c1
InChIKey: UBLKHAWYJFEPDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.09, ALogP 3.18, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NC(=O)C(NS(=O)(=O)c3cccc4nsnc34)C(C)C)sc2c1
InChIKey: SVLXQEGZXIWOFB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.62, ALogP 3.64, HBA 9, HBD 2, PSA 123.17, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: UJAWMMNHHGSXBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.37, ALogP 2.26, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
InChIKey: HLHMBDWIDANGKA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 442.49, ALogP 1.67, HBA 6, HBD 2, PSA 128.7, QED 0.54
Compound (SMILES): CCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: XOZDECPIZZEJAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.35, ALogP 1.2, HBA 5, HBD 1, PSA 117.7, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1
InChIKey: NNAFYLNFERFHRI-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 257.29, ALogP 2.23, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(N(C)c3ccccc3)C2=O)ccc1O
InChIKey: PZDVAWAKSMKKFS-WJDWOHSUSA-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 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.47, ALogP 3.65, HBA 6, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c1
InChIKey: NLMQJLGRHRCODM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.46, ALogP 3.45, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1ccccc1
InChIKey: VSMZQQACFYBHGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.46, ALogP 6.82, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CCCn1c(=O)nc(NCCc2ccccc2)[nH]c1=O
InChIKey: RHVKWARGCVAOEM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1, HBA 5, HBD 2, PSA 79.78, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2oc3c(Cl)cccc3c2C)no1
InChIKey: AHBKOWJGXUOIDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.74, ALogP 3.49, HBA 6, HBD 1, PSA 94.57, QED 0.73
Compound (SMILES): CCN=C(S)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HEIXMYRJXZDATB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.33, ALogP 1.41, HBA 3, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1nc(NC2CCNCC2)c2ccccc2n1
InChIKey: HAWOKEVKGSUIFQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.4, ALogP 3.07, HBA 6, HBD 2, PSA 75.87, QED 0.77
Compound (SMILES): CCC(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: LQYHNBQEVDGJMB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.33, ALogP 3.54, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1
InChIKey: NPJCZPMYQRFMMB-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 308.36, ALogP 4.41, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: SSCLNLFSZHICJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 262.29, ALogP 2.32, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2cccc(Cl)c2)=C(O)C(=O)N1c1ccccc1
InChIKey: OMKNGPROZOYFFI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(CCc1ccccc1)C2
InChIKey: YIAPVCLCADJYMX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.45, ALogP 3.11, HBA 5, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2
InChIKey: LBAULEARMSNHGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.61, ALogP 2.19, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1
InChIKey: XDBFATBUZYCXKI-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 443.55, ALogP 4.12, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): Cc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIKey: JEPYAPVRRWCWJU-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 339.83, ALogP 3.97, HBA 5, HBD 2, PSA 68.76, QED 0.74
Compound (SMILES): CCCCNC(=O)CSc1nc2[nH]nc(C)c2c(=N)n1-c1ccccc1CC
InChIKey: YORKFQZJKJKZHV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.54, ALogP 3.11, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1
InChIKey: QLQTUIQLQJOHIK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.4, ALogP 2.7, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IWTRKGZVNLYZNB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.37, ALogP 2.97, HBA 6, HBD 0, PSA 80.06, QED 0.47
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: VAEVVOVFCIBMLC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.43, ALogP 3.89, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CCOC(=O)C(Nc1ccc2ccccc2c1)C(=O)OCC
InChIKey: ACVAPXTZJANMHB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.34, ALogP 2.75, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HIKDTXVJPVLUEL-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 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(O)nc12
InChIKey: RYCAEYBFASCZEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.5, ALogP 3.2, HBA 9, HBD 1, PSA 98.42, QED 0.5
Compound (SMILES): O=C(O)c1sccc1Oc1ccccc1[N+](=O)[O-]
InChIKey: FQWOAQAKZKIBTM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 9923.14 nM (pChEMBL 5)
Descriptors: MW 265.25, ALogP 3.15, HBA 5, HBD 1, PSA 89.67, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
InChIKey: QNFRISZMPUBHNG-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 312.39, ALogP 2.94, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: AHWOJHBDLBHYEK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.42, ALogP 2.62, HBA 5, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)c(OC)c1
InChIKey: FYOUKHQCBXQJHK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.47, ALogP 4.03, HBA 7, HBD 1, PSA 111.91, QED 0.33
Compound (SMILES): O=S1(=O)NC2c3ccccc3CC2O1
InChIKey: RAKVELNBJSGEJZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 211.24, ALogP 0.52, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1ccc(C)c(OCCN2C(=O)NC3(CCc4ccccc4C3)C2=O)c1
InChIKey: ICINVIVMVNCSQJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.45, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: UBEQSJGKEFGGBH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(C)n3nc(C)n4c(cc5occc54)c3=O)CC2)c1C
InChIKey: ZVPHWYCMLIEDTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.51, ALogP 3.08, HBA 7, HBD 0, PSA 75.99, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(COCC(F)(F)F)cc1
InChIKey: JHTPUCDQDKQOKN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.28, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)o3)c2C#N)CO1
InChIKey: FTRZPOPUBMWRNY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.25, ALogP 4.08, HBA 5, HBD 1, PSA 75.26, QED 0.85
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: LTPINRNTFDJTRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.5, ALogP 3.75, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)c(C)n(Cc2cccc(OC)c2OC)c1C
InChIKey: NAHYPOAQMMZWAG-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 331.41, ALogP 3.66, HBA 5, HBD 0, PSA 49.69, QED 0.76
Compound (SMILES): CC1CCCCC1N1CN=C(Nc2nc3ccccc3s2)NC1
InChIKey: FDWGGRWUHUOODU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.47, ALogP 3.46, HBA 6, HBD 2, PSA 52.55, QED 0.89
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1
InChIKey: IBSDVMKZHPOWHM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.88, ALogP 4.45, HBA 3, HBD 1, PSA 65.3, QED 0.59
Compound (SMILES): COc1cc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc(OC)c1OC
InChIKey: AWAFLGFJOALIQZ-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 394.39, ALogP 2.91, HBA 8, HBD 2, PSA 128.55, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1cccc(OC)c1
InChIKey: YURVRHGMFLLXSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.57, ALogP 5.52, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cccs3)on2)cc1
InChIKey: VMIXDUCQLATRIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: OQTYOPJBECVUEO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.23, ALogP 2.46, HBA 6, HBD 2, PSA 135.61, QED 0.51
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIKey: XHGCKIZWLPNVLG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 3.03, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCN1C(=O)/C(=C\NC2CCCC(C)C2C)SC1=S
InChIKey: FAFFKIDFHMLNIM-XYOKQWHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.48, ALogP 3.12, HBA 4, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIKey: SRENXCUQVFCUHT-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 431.9, ALogP 4.44, HBA 4, HBD 1, PSA 83.91, QED 0.6
Compound (SMILES): CCN(CC)CCCSc1nc2ccccc2s1.O=C(O)C(=O)O
InChIKey: DFCUYAUMWSSAGH-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 280.46, ALogP 4.12, HBA 4, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: RCVCXRNSPZXFGQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.55, ALogP 1.52, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cc3ccccc3o2)cc1
InChIKey: NGCWNEMAMBVVRY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.41, ALogP 4.47, HBA 6, HBD 1, PSA 93.08, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(Nc2c(-c3cccc(O)c3)nc3[nH]cnn23)cc1
InChIKey: WINKSFJEZAOHDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.38, ALogP 3.35, HBA 7, HBD 3, PSA 104.54, QED 0.47
Compound (SMILES): CC(C)(O)/C=C1/Oc2ccccc2C1N1CCCCC1
InChIKey: VZSSZJYATKYRAM-NTCAYCPXSA-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 273.38, ALogP 3.26, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: HHEGUMZQSJGBHY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1cccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)c1
InChIKey: PECYTDMSIWTWMO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6798.55 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.37, ALogP 3.77, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): O=C1CCCN1CN(C(=O)c1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIKey: AIFWOVDKLXJKBN-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 372.81, ALogP 3.3, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): Cn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3n2C)c(Cl)c1=O
InChIKey: ZGPISPVTYMYSHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.75, ALogP 1.88, HBA 8, HBD 0, PSA 119.64, QED 0.52
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccccc2F)CC1
InChIKey: CNFXXPMDQPWCNF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.82, ALogP 3.92, HBA 2, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
InChIKey: MGWXXGDGVOMGNW-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 368.42, ALogP 2.74, HBA 8, HBD 1, PSA 122.02, QED 0.61