lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S+]([O-])C2
InChIKey: MNUUPLFXXFHXEW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 2.12, HBA 4, HBD 1, PSA 69.98, QED 0.88
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1
InChIKey: DXJQZGMBYLJRDI-FQEVSTJZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.48, ALogP 3.71, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: BTKXGVWUFXEHKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.48, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Clc1cccc(Cl)c1OCCCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: OGYAKXVPMZOJFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.25, ALogP 4.64, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
InChIKey: JCLPGYGJSIWNCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.44, ALogP 1.32, HBA 5, HBD 0, PSA 78, QED 0.77
Compound (SMILES): O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F
InChIKey: GUFZRZRCDBQRIO-BKUYFWCQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.46, ALogP 3.63, HBA 5, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC(NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)C1CC1
InChIKey: YFHWHLUTMNBAPL-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 373.88, ALogP 4.04, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: WAFNFDBBIUDSAK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.43, ALogP 1.61, HBA 8, HBD 2, PSA 114.62, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)cc2CC1C
InChIKey: OGBLVZQTIRDRAX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.66, ALogP 4.32, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C2C(=O)c3ccccc3C2=O)c1
InChIKey: DJVVAHHXAXAZIW-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 250.3, ALogP 3.47, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIKey: RYBOOAJYQLHVPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.21, ALogP 1.14, HBA 5, HBD 1, PSA 84.82, QED 0.84
Compound (SMILES): CCCCCc1ccc(-c2ccc(Br)cc2)nc1
InChIKey: BZTGYWFOKJWBPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 304.23, ALogP 5.24, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NN)c(C)c1N1CCCC1=O
InChIKey: KRNJJUQCNCTPLO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.35, ALogP 0.58, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccc(OC)c(OC)c4)c3nc2c1
InChIKey: BBPQMQITIPMJNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.39, ALogP 2.88, HBA 8, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: BONXKLIWVLZFBR-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 406.53, ALogP 2.66, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): Cc1c(C(=O)Oc2cc(N)n(S(C)(=O)=O)n2)cccc1[N+](=O)[O-]
InChIKey: YHIUZIQTRFFLOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.32, ALogP 0.71, HBA 9, HBD 1, PSA 147.42, QED 0.49
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)Nc2cc(F)ccc2F)c1C(=O)OCC
InChIKey: SRFOQHYBXQXGCN-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 382.32, ALogP 1.55, HBA 8, HBD 1, PSA 112.41, QED 0.72
Compound (SMILES): CS(=O)(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IMIKNCFPHJZMGM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.29, ALogP 0.46, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: BJRKOTLNYXDXHI-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 298.35, ALogP 1.17, HBA 7, HBD 0, PSA 86.22, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc1
InChIKey: YLPKKQNRKMWICA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)CC2c1ccccc1F
InChIKey: TVVRPFGMXGBTRE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.36, ALogP 2.8, HBA 5, HBD 1, PSA 68.4, QED 0.57
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cnc(N2CCCCC2)c2ccccc12
InChIKey: DJRVFGCRTYDFBA-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 409.92, ALogP 5.45, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2-c2ccccc2)cc1
InChIKey: LHWRHTLIOVOKOB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 4.65, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F
InChIKey: LPKLGOCTNJJASZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.46, ALogP 2.31, HBA 8, HBD 3, PSA 126.49, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIKey: AGYGOBAYOHPWLH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.84, ALogP 1.78, HBA 6, HBD 1, PSA 105.67, QED 0.59
Compound (SMILES): COc1ccc(C2CC(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc3S2)cc1
InChIKey: HOPUJXDOQJJSIA-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 446.57, ALogP 5.52, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3cccc4ccccc34)nc(=O)n2c1
InChIKey: CFRVRGUSHRYBSS-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 376.44, ALogP 3.28, HBA 6, HBD 1, PSA 76.36, QED 0.55
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIKey: JHLGMFGCMBZSSD-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.53, ALogP 2.21, HBA 7, HBD 1, PSA 97.41, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIKey: CJTWGWLHPACOGM-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 335.34, ALogP 1.8, HBA 5, HBD 2, PSA 132.4, QED 0.63
Compound (SMILES): N#CC(C#SN)=C1CCCCC1
InChIKey: QYUBDLFGIHUQRW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 180.28, ALogP 2.34, HBA 2, HBD 1, PSA 49.81, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: IVIMJYKGZQNGAI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.53, ALogP 4.18, HBA 8, HBD 1, PSA 105.09, QED 0.35
Compound (SMILES): CCCOc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1
InChIKey: BVABOOLDYCROFJ-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 441.56, ALogP 2.78, HBA 8, HBD 1, PSA 88.83, QED 0.61
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1nc[nH]n1)C2
InChIKey: OOAAWTVQHQTEBG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 0.98, HBA 5, HBD 1, PSA 80.34, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1
InChIKey: LCUXFGFBCCVQAO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.54, ALogP 5.97, HBA 5, HBD 1, PSA 75.01, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1[N+](=O)[O-]
InChIKey: GDMNVBQAXAWFRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.46, ALogP 2.43, HBA 9, HBD 1, PSA 155.05, QED 0.21
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: GKPFGNOTIVMMAU-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 458.5, ALogP 1.35, HBA 10, HBD 0, PSA 115.82, QED 0.48
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1
InChIKey: UBEVYNFUARKSRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.36, ALogP 3.36, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccccc1O
InChIKey: MRBSNCWFEALXNY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.34, ALogP 3.23, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CP(=O)(Nc1ccc(Cl)cc1Cl)Oc1ccccc1
InChIKey: KQVIOBLPRZPNTQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.12, ALogP 5.31, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CC(C)n1c(S)nnc1-c1ccncc1
InChIKey: JCEBCTLZJBGPKG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.3, ALogP 2.21, HBA 5, HBD 1, PSA 43.6, QED 0.79
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n(C)c2)CC1
InChIKey: FHMXNHMQBHUBEB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.56, ALogP 2.55, HBA 5, HBD 0, PSA 65.86, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC(S)=NNC(=O)c2ccco2)c1
InChIKey: SLXRVNRFDKWRML-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.34, ALogP 2.52, HBA 4, HBD 3, PSA 83.7, QED 0.27
Compound (SMILES): COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VOLQHIMUSFKTJG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 5365 nM (pChEMBL 5.269999980926514)
Descriptors: MW 487.61, ALogP 2.69, HBA 8, HBD 1, PSA 120.41, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN(C)C)s1
InChIKey: RSMAXNWRENMLMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.61, ALogP 2.44, HBA 8, HBD 1, PSA 96.44, QED 0.61
Compound (SMILES): CCNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: OCWKTPDVKATNGS-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 395.42, ALogP 1.48, HBA 10, HBD 1, PSA 107.29, QED 0.66
Compound (SMILES): O=CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CPLVUJRNGJJTLA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 263.25, ALogP 0.51, HBA 4, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=CO
InChIKey: UVAVGXBRXKPRIC-NHLIVSNZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: AGVQYXIXWDQINK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.5, ALogP 3.52, HBA 7, HBD 1, PSA 82.45, QED 0.36
Compound (SMILES): COc1ccc(N=C(S)N2CCN(Cc3cccc(F)c3)CC2)c(OC)c1
InChIKey: BYTHAPLFRSVSKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.5, ALogP 3.58, HBA 4, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccccc1
InChIKey: PPDAPIGWGRMZTM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 395.26, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)NC(=O)c1ccccc1
InChIKey: LBONNRVEROSTMN-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 270.29, ALogP 2.66, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)cnc3ccccc32)cc1OCC
InChIKey: GKURGXWVNJYEOE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.48, ALogP 2.29, HBA 7, HBD 1, PSA 102.76, QED 0.55
Compound (SMILES): Cc1ccc(OCCn2ccnc2)c([N+](=O)[O-])c1
InChIKey: PANVGCXRYUEUGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.25, ALogP 2.18, HBA 5, HBD 0, PSA 70.19, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c1C
InChIKey: YEPRFCYZAGDDIX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.35, ALogP 2.44, HBA 5, HBD 3, PSA 122.6, QED 0.56
Compound (SMILES): O=C(COc1ncnc2ccccc12)NCCc1ccc(F)cc1
InChIKey: PBCSUFCMKZQQDO-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 325.34, ALogP 2.51, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Cc1c(C2(O)C(=O)Nc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C
InChIKey: NCPPLSMWMMYJBL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.35, ALogP 1.81, HBA 5, HBD 2, PSA 76.26, QED 0.74
Compound (SMILES): COc1ccc(CSc2nncn2C)cc1[N+](=O)[O-]
InChIKey: FZVTUDGJLOHFEJ-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 280.31, ALogP 2.02, HBA 7, HBD 0, PSA 83.08, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncccn1
InChIKey: ZECAFRDASZWFTH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.33, ALogP 2.12, HBA 7, HBD 1, PSA 107.25, QED 0.38
Compound (SMILES): O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccc(F)cc1
InChIKey: DDOJUZFSPWVBJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.41, ALogP 4.74, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1CCOC
InChIKey: AICLWEZNBWIVQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 1.3, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc2Cl)s1
InChIKey: LCQIWZOSPILEIE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.97, ALogP 3.84, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1
InChIKey: NDWUDPBTVDMKOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.5, ALogP 1.33, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): COC(=O)CNC(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
InChIKey: OKSDTORCCDZDON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.38, ALogP 0.45, HBA 7, HBD 2, PSA 123.94, QED 0.6
Compound (SMILES): CC(C)C1NC2(C(=O)c3ccccc3C2=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIKey: WNJRJDCMWAWMBB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.41, ALogP 2.38, HBA 5, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2c(F)c(F)c(COC(=O)c3ccccc3)c(F)c2F)n1
InChIKey: GPMKTBOSVOYLTF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.33, ALogP 4.4, HBA 4, HBD 0, PSA 44.12, QED 0.38
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1cccs1
InChIKey: YDOJTXAAUPLPGZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.34, ALogP 1.88, HBA 5, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): C[N+]1(CCCCSc2ccc(O)cc2)CCCCC1.[I-]
InChIKey: BEBFPEFWUMSUMB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.46, ALogP 3.9, HBA 2, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1
InChIKey: XYVCBJCWCZMBGD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.58, ALogP 5.49, HBA 6, HBD 1, PSA 59.29, QED 0.43
Compound (SMILES): CC(NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: FOVDGTFIMUAIAD-CHHVJCJISA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 427.37, ALogP 1.68, HBA 7, HBD 3, PSA 157.1, QED 0.34
Compound (SMILES): CC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C
InChIKey: VKHAHZOOUSRJNA-MKNNCVFRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)NC(=O)NC1=O)OCO2
InChIKey: UDMCBZSWIQMBOA-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 420.45, ALogP 0.15, HBA 7, HBD 3, PSA 118.23, QED 0.35
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=N)N2O1
InChIKey: DUUDZJFLZHXQIR-OTHHCBNDSA-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 364.38, ALogP 3.68, HBA 4, HBD 1, PSA 70.68, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccco1
InChIKey: JFPQEWHDJJTEEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 2.51, HBA 5, HBD 2, PSA 84.48, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1
InChIKey: WDNKTQFPWGJRGF-WEVVVXLNSA-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 382.26, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
InChIKey: FEXYXIQWLPTMBY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.39, ALogP 2.87, HBA 5, HBD 1, PSA 88.85, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1
InChIKey: NNPHQHBXJYJPBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.68, ALogP 2.72, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): O=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: XYKKADDSCIPBOO-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 259.31, ALogP 2.67, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CCCN1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIKey: IYDJWXARYBWKNH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.55, ALogP 2.53, HBA 10, HBD 1, PSA 101.66, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1
InChIKey: IAPZEVVXHHFINT-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 373.41, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: SKLFTRLLMYAIBH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.77, ALogP 3.23, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccncc1)n1cncn1
InChIKey: RWGVZBKPILHLAJ-WQLSENKSSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 256.31, ALogP 2.29, HBA 5, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIKey: RTLZOBRZHORAJW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.72, ALogP 3.57, HBA 5, HBD 2, PSA 84.63, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIKey: ASDHFEIMNBBHQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.55, ALogP 3.66, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21
InChIKey: XBFFYIMXJLNKGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.87, ALogP 3.9, HBA 6, HBD 0, PSA 81.87, QED 0.64
Compound (SMILES): C[N+]1(CC2COC(c3ccco3)O2)CCCCC1.[I-]
InChIKey: CAKKISJRDRJMQM-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 252.33, ALogP 2.32, HBA 3, HBD 0, PSA 31.6, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1
InChIKey: DGHDZMDRDHVEDQ-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 473.55, ALogP 4.23, HBA 8, HBD 1, PSA 108, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2nc(C)n3ccnc3c2=O)cc1
InChIKey: VADJKSLUYMINRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 339.4, ALogP 1.6, HBA 6, HBD 1, PSA 81.29, QED 0.74