lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: JIWBGOCXZDYWLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.36, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)NC(C)C)cc3s2)CC1
InChIKey: ALPGUBLHGOXHDQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.46, ALogP 3.67, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cc2nc(C3CCCN(C(=O)NCc4ccccc4)C3)[nH]c2cc1C
InChIKey: ZIKFGGUCAYDDAI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.48, ALogP 4.27, HBA 2, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1C
InChIKey: TZBQVZUKPBMPCA-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 271.32, ALogP 2.57, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): NC1=NC[C@H](Cc2ccccc2)N1CCc1cccc(F)c1
InChIKey: COZUHJPAVUUVEA-KRWDZBQOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 2.61, HBA 3, HBD 1, PSA 41.62, QED 0.92
Compound (SMILES): CCS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: CHTSOWAARCPADO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.8, ALogP 1.72, HBA 5, HBD 0, PSA 83.76, QED 0.62
Compound (SMILES): Cc1cccc2c1N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2
InChIKey: LCOZIFBZBLFWNM-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.61, ALogP 5.39, HBA 6, HBD 0, PSA 57.69, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1
InChIKey: OLIYNBKALVJYIK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.55, ALogP 1.99, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(N4CCc5ccccc54)nc3C2)cc1OC
InChIKey: KADZOBOGDRCVPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.47, ALogP 4.1, HBA 6, HBD 0, PSA 64.55, QED 0.66
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(CC)[C@H]2C1=O
InChIKey: SJZAGFZTRQQPIP-KYCQWFEFSA-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 510.39, ALogP 4.05, HBA 4, HBD 0, PSA 78, QED 0.46
Compound (SMILES): COCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O
InChIKey: DRWGNUCXSCSECM-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 338.35, ALogP 0.82, HBA 8, HBD 2, PSA 133.25, QED 0.59
Compound (SMILES): O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1
InChIKey: LCNADOUVNLWSDQ-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 258.25, ALogP 2.99, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CCCCN1C(=O)N(C)C2NC(=O)NC21
InChIKey: QWJZZOQDBRKPPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 0.12, HBA 2, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: MWOPUGWCFZSPMR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 422.31, ALogP 3.98, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(Cl)sc1Cl
InChIKey: KFBAGTHGYGTOLK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.25, ALogP 5.03, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccccc1F
InChIKey: HDUAAFYMMMHQCX-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 279.29, ALogP 2.93, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12
InChIKey: QKWZBKHWRZAOLL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 376.42, ALogP 3.73, HBA 7, HBD 1, PSA 92.26, QED 0.53
Compound (SMILES): CCCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: IONTWAIDPPMSMW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.45, ALogP 3.72, HBA 6, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): CCc1ccc(-n2c(SCC(=O)N3Cc4ccccc4CC3C(=O)O)nnc2-c2ccncc2)cc1
InChIKey: NAKDZRXRWZAXSD-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 499.6, ALogP 4.02, HBA 7, HBD 1, PSA 101.21, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1
InChIKey: JFULGGXVZRMEMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 3.31, HBA 4, HBD 2, PSA 88.41, QED 0.77
Compound (SMILES): Cc1ccc(-c2noc(CCC(N)=O)n2)cc1
InChIKey: PQMSUELGQATRIZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.25, ALogP 1.46, HBA 4, HBD 1, PSA 82.01, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3cc(C)ccc3n2C)cc1
InChIKey: JMKZDQWZIIJQIF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.73, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: ZMGPDWHTUMUFPT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.53, ALogP 4.69, HBA 10, HBD 0, PSA 100.98, QED 0.3
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O
InChIKey: HAYWVCJSYICJRF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.62, ALogP 2.09, HBA 10, HBD 2, PSA 149.61, QED 0.27
Compound (SMILES): COCCN=C(S)c1ccc(OC)cc1
InChIKey: CRTXZHBDXTZBTD-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 225.31, ALogP 2.02, HBA 3, HBD 1, PSA 30.82, QED 0.36
Compound (SMILES): CCc1ccc(OCCOCC(O)CNC(C)(C)C)cc1.Cl
InChIKey: LCUDSMAQPNGGRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.42, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): COC(OC)c1nc(SCC(=O)Nc2cccc(Cl)c2)ncc1C(=O)O
InChIKey: MRIMVJIYNRHMCB-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 397.84, ALogP 2.85, HBA 7, HBD 2, PSA 110.64, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc(N)c(C(=O)c3ccc(F)cc3)s2)cc1
InChIKey: UYMYXMSOUXVNLA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.38, ALogP 3.85, HBA 6, HBD 2, PSA 77.24, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)N1CCOCC1
InChIKey: OMVNGNJHJTXMGY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.42, ALogP 1.43, HBA 7, HBD 2, PSA 95.78, QED 0.61
Compound (SMILES): CCC(=O)c1ccccc1OCCCn1cncn1
InChIKey: BLWNJPIINVSCNA-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 259.31, ALogP 2.34, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3N3CCN(C)CC3)ccc21
InChIKey: DSFNEINSAHXYHW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 2.15, HBA 5, HBD 1, PSA 72.96, QED 0.83
Compound (SMILES): N=C(NOC(=O)CCCc1ccccc1)c1ccc(Br)cc1
InChIKey: VSBUURBVOWBFJQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.24, ALogP 3.85, HBA 3, HBD 2, PSA 62.18, QED 0.48
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1
InChIKey: BXRLXYZTIQWMED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.41, ALogP 4.16, HBA 6, HBD 1, PSA 94.36, QED 0.49
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccsc1
InChIKey: ZKADYKYFPNCTOK-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 = 5548.57 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.38, ALogP 1.63, HBA 6, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): CCCN1C2=NS(=O)(=O)CCN2c2ccccc21
InChIKey: NKYLXINAWNNWEC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.34, ALogP 1.42, HBA 4, HBD 0, PSA 52.98, QED 0.81
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: SINNOTQNTVKILP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.55, ALogP 4.3, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OC
InChIKey: XDSDRHJVFJQAIG-ZROIWOOFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.35, ALogP 3.06, HBA 6, HBD 0, PSA 66.35, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC
InChIKey: WCJVQFQKEJNDSY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.54, ALogP 3.98, HBA 6, HBD 2, PSA 83.38, QED 0.77
Compound (SMILES): O=C1NC2(CCCCC2)N=C1c1ccccc1
InChIKey: XZKWZMSPSMVVCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.29, ALogP 2.27, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(CC(C)C)C1=O
InChIKey: LRRRHUQGBKJNQD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.55, ALogP 2.23, HBA 7, HBD 2, PSA 109.44, QED 0.51
Compound (SMILES): CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccncc1
InChIKey: IZSSBZQNYOVVOA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.59, ALogP 5.89, HBA 8, HBD 1, PSA 109.63, QED 0.26
Compound (SMILES): CC1CN(O)C2CCc3nonc3C12O
InChIKey: ACCYRWOKRVEHAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.22, ALogP -0.09, HBA 6, HBD 2, PSA 82.62, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2cccc(Cl)c2)cc1
InChIKey: PFIRLQMLQPBDIH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.88, ALogP 5.2, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): CCC(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: BMUMAKCIQYXNTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.26, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: BMGGICQYZJWIEX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 495.65, ALogP 4.21, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: KYCTVSXBJLJHOO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.5, ALogP 1.38, HBA 7, HBD 1, PSA 110.08, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ACFDHRGCMPAHBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.19, ALogP 4.96, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCCCOC)c(C)n1C
InChIKey: USPFBBBKRFCUFV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.37, ALogP 1.58, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1
InChIKey: ZXPAHMQTOTWHBA-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 285.16, ALogP 3.47, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccccc1-2.Cl
InChIKey: WBFJIRSNRMTYJR-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 330.43, ALogP 4.12, HBA 3, HBD 0, PSA 25.24, QED 0.56
Compound (SMILES): COc1ccccc1-c1nnc(C2CCN(C(=O)c3ccc(C)cc3)CC2)o1
InChIKey: JSPFROJXYCGJME-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.44, ALogP 4.07, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): COc1cccc(Cn2cc(-c3cccc(C(F)(F)F)c3)nn2)c1
InChIKey: HUYVLXPODZQLEN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.31, ALogP 4.02, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2NC(=O)c2ccco2)cc1C
InChIKey: ITSCUCMSFOBVLI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.47, ALogP 3.99, HBA 7, HBD 2, PSA 107.62, QED 0.45
Compound (SMILES): COc1cccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c1
InChIKey: CVPTVBGYYWRXAP-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 359.47, ALogP 3.7, HBA 3, HBD 1, PSA 27.74, QED 0.84
Compound (SMILES): O=[N+]([O-])C1=C(Nc2cccc3ccccc23)CS(=O)(=O)C1
InChIKey: JTRALQLNDXRRDX-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 304.33, ALogP 2.17, HBA 5, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl
InChIKey: ZNJPBNVCQVDOJX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 256.91, ALogP 3.57, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: ZCHFTWXEMWUGQG-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 375.38, ALogP 2.56, HBA 5, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): Cc1ccc(CNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1
InChIKey: ALOJHQRZDWXNFE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 3.41, HBA 5, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): Brc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1.Cl
InChIKey: GLZUCKCFONXILL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.29, ALogP 4.71, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1OC
InChIKey: RWMTXQOOBGFOJA-KPKJPENVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.62, ALogP 5.48, HBA 6, HBD 2, PSA 72.48, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIKey: VHBXCJXICHLNIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.54, ALogP 3.68, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): COc1cc(N=C(N)Nc2nc(C)cc(C)n2)c(OC)cc1Cl
InChIKey: NMMLTDOHSCDZGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.8, ALogP 2.82, HBA 5, HBD 2, PSA 94.65, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1CCc1ccc(Cl)cc1
InChIKey: MGRNCNYPMQHCIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.92, ALogP 4.29, HBA 6, HBD 1, PSA 94.19, QED 0.41
Compound (SMILES): CCC1(C)CC2(CCCN(CCC(O)(c3ccccc3)c3ccccc3)C2)CCO1.Cl
InChIKey: KDZUKFMHMYSOQR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.6, ALogP 5.37, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)N2CCCCCC2)S(C)(=O)=O)cc1
InChIKey: ZYUAJIQHNFKTBX-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 368.5, ALogP 2.64, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: HDYVRWWHPKPOGI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.94, ALogP 5.05, HBA 4, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCC1COc2ccccc2O1
InChIKey: JLYHQIXTDZJVNP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 3.06, HBA 3, HBD 2, PSA 63.35, QED 0.75
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: NCGWOFLXLOXRBA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.33, ALogP 3.24, HBA 5, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): CN1CCc2c(n(CC(O)CN3CCN(CCO)CC3)c3ccccc23)C1=O.Cl
InChIKey: CAPKLYQQGHEZMY-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 386.5, ALogP 0.24, HBA 6, HBD 2, PSA 72.18, QED 0.74
Compound (SMILES): CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2F)n1)c1ccc(OC)cc1
InChIKey: UHAUFAKWQHJTPP-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 427.44, ALogP 2.3, HBA 8, HBD 1, PSA 108.23, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1
InChIKey: LILDIUKYSMJPMV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.96, ALogP 2.43, HBA 7, HBD 2, PSA 121.88, QED 0.6
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)sc21
InChIKey: RDOZNRIZFFISQF-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 515.06, ALogP 4.5, HBA 6, HBD 0, PSA 75.51, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: WOMAPTUZABLNAR-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 366.46, ALogP 2.88, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): N=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIKey: VDFPBQFMBWJQQP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.38, ALogP 1.87, HBA 3, HBD 3, PSA 82.05, QED 0.58
Compound (SMILES): COc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
InChIKey: POXCIMKSKKNYEL-JYRVWZFOSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14650 nM (pChEMBL 4.834000110626221)
Descriptors: MW 329.74, ALogP 3.4, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIKey: FVMGAEOZJAGZQU-CCEZHUSRSA-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 419.5, ALogP 5.04, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: RDJUTIGNZIMHJW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.39, ALogP 3.84, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cccc(OC)c3)ccc21
InChIKey: AEHLMDLMPZVIHK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 2.01, HBA 7, HBD 1, PSA 99.4, QED 0.63
Compound (SMILES): CN(Cc1ccc(F)cc1)Cc1nc(CCc2ccccc2)no1
InChIKey: KZXXFEHCKHZZIW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.39, ALogP 3.63, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: YOABRLKROQDGLI-HFZDXXHNSA-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 461.51, ALogP 4.45, HBA 7, HBD 1, PSA 86.99, QED 0.39
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: NKFNUDNFKYQHAW-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 364.49, ALogP 3.56, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)Nc3cccc(OC)c3)n2)cc1OCC
InChIKey: QEVITPSZBNZUJS-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 397.44, ALogP 2.78, HBA 8, HBD 1, PSA 100.39, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ccccn4)C3)C2)cc1
InChIKey: RDBLEXHTOJNYDY-NRFANRHFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): S=C(NC1CCCC1)N1CCN(c2ccccn2)CC1
InChIKey: DIICSVDORAREBL-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 290.44, ALogP 2.02, HBA 3, HBD 1, PSA 31.4, QED 0.84
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3cccc(Cl)c3)c12
InChIKey: FOJXFMOMDPJUPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.86, ALogP 5.68, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): COc1ccccc1CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O
InChIKey: VFONUYMJFOSRHK-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 419.48, ALogP 4.64, HBA 5, HBD 1, PSA 81.68, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: PYBKMJBXGNXTOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.35, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cnc(Cl)c(Cl)c2)nc1C
InChIKey: VTMYLXOYYOGXHY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.2, ALogP 3.61, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): O=C1c2ccccc2-c2onc3c(N4CCN(C5CCCCC5)CC4)cc(NCCO)c1c23
InChIKey: GMEIQPLXSIDXJJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.55, ALogP 3.9, HBA 7, HBD 2, PSA 81.84, QED 0.48
Compound (SMILES): c1ccc(-c2n[nH]cc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: MCKMXWMMMOGMCK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.46, ALogP 3.12, HBA 5, HBD 1, PSA 53.62, QED 0.74