lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1Cl
InChIKey: GZYZOCZLWBDUSO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 361.25, ALogP 3.27, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)cc4)ncn3n2)cc1
InChIKey: GHPVGLNATSQFOH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 407.41, ALogP 2.02, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): COC(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: FYTDNDHPASWBNF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.39, ALogP 2.91, HBA 6, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCN1CN=C(S)N(c2ccccc2C)C1
InChIKey: BSUUVPWYXYJVNG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.38, ALogP 2.73, HBA 3, HBD 1, PSA 18.84, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccn2)cc1
InChIKey: PYVMROCJTRELSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.34, ALogP 1.8, HBA 4, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2C)n(C)c1=O
InChIKey: SCCHKHIPAXLISL-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 325.37, ALogP 0.53, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIKey: JOMRIBVJEUONEL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.4, HBA 6, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: WAMWYWVBJFCLEG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.21, ALogP 3.32, HBA 4, HBD 0, PSA 43.33, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1OC
InChIKey: LOAXXRRRVFAETF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.5, ALogP 0.98, HBA 10, HBD 1, PSA 107.29, QED 0.57
Compound (SMILES): COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC
InChIKey: WREARYJGKONEQS-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 3.09, HBA 9, HBD 0, PSA 97.99, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1
InChIKey: PENRWRLYHZDNEU-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 455.54, ALogP 5.17, HBA 7, HBD 2, PSA 88.39, QED 0.38
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: JVDAHWMLZLAMIO-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 488.41, ALogP 3.35, HBA 6, HBD 1, PSA 74.23, QED 0.56
Compound (SMILES): COCc1cc(C)nc2sc3c(=O)n(-c4ccccc4C(F)(F)F)nnc3c12
InChIKey: XMSJPIXCXPYGAH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.39, ALogP 3.86, HBA 7, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): O=C(NCCCCNC(=O)c1ccccc1F)c1ccccc1F
InChIKey: MRURUIMNAVVCPC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.35, ALogP 2.9, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1nnc2ccccc21
InChIKey: GFTQCVPCMHYAOO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 309.35, ALogP 2.82, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N
InChIKey: VXZJGHPVKBQRGV-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 342.38, ALogP 3, HBA 7, HBD 0, PSA 81.44, QED 0.61
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC(=O)O)c(=O)c23)cc1C
InChIKey: OKXSNOKDSJHQEG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.37, ALogP 2.83, HBA 5, HBD 1, PSA 72.19, QED 0.81
Compound (SMILES): Cc1cc(C)cc(OCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIKey: TZVXEJKFVXRSTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.58, ALogP 2.4, HBA 8, HBD 2, PSA 136.72, QED 0.4
Compound (SMILES): CSCCC(N/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O)C(=O)OC(C)(C)C
InChIKey: DCHVZOHFSKBYSQ-SDNWHVSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.4, ALogP 2.97, HBA 7, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1
InChIKey: OBZCRLPKILOMQY-OZXSUGGESA-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 547.79, ALogP 2.52, HBA 7, HBD 4, PSA 156.55, QED 0.11
Compound (SMILES): CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@@H]12
InChIKey: YHGXHXTZNBXLKF-WNPXVNDRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.63, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CCOC(=O)c1noc2ncnc(N(CCC(=O)OC)c3ccccc3)c12
InChIKey: BGGZCKHZCZSHIO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 370.37, ALogP 2.5, HBA 9, HBD 0, PSA 107.65, QED 0.58
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ncnc2ccccc12
InChIKey: FHTGKGLOPUIEKH-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 368.37, ALogP 2.24, HBA 5, HBD 1, PSA 84.42, QED 0.72
Compound (SMILES): CC(OC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)cn1
InChIKey: WFXAEORENVSJMQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.73, ALogP 2.62, HBA 5, HBD 2, PSA 88.52, QED 0.85
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1Br
InChIKey: GMRXFBJZXZLDTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.32, ALogP 4.53, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(C)c(NC(=O)NNC(=O)c2cc3occc3[nH]2)c1
InChIKey: NYCLAQXSVMCRHR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.33, ALogP 2.84, HBA 3, HBD 4, PSA 99.16, QED 0.55
Compound (SMILES): NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1cccc(F)c1)S2(=O)=O
InChIKey: USIGHDDPNVJJBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.49, ALogP 2.57, HBA 6, HBD 1, PSA 106.25, QED 0.49
Compound (SMILES): Clc1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: BWYOTOAMUYEMBT-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 382.9, ALogP 4.08, HBA 5, HBD 1, PSA 50.28, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cc(C)cc(C)c3)c2c1
InChIKey: UNHQYILZFIUVJF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.42, ALogP 4.16, HBA 2, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): Nc1sc(-c2ccccc2)n[n+]1Cc1cccc2cccnc12.[Br-]
InChIKey: QLZJNBFVFDDECS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.41, ALogP 3.28, HBA 4, HBD 1, PSA 55.68, QED 0.59
Compound (SMILES): COc1ccc(-n2nnc3c(SCC(=O)Nc4ccccc4F)ncnc32)cc1
InChIKey: SJPCBXXLFPAZFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.43, ALogP 3.09, HBA 8, HBD 1, PSA 94.82, QED 0.39
Compound (SMILES): CC(CNC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1)c1ccccc1
InChIKey: GHPIGMGARIKHOQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.64, ALogP 6.44, HBA 5, HBD 1, PSA 59.81, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCCC(C)C)c1
InChIKey: OTLFTLLKAZORPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.45, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2ccccc2OC)sc(C)c1C
InChIKey: YYEOWAPNRSYDNJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.63, ALogP 4.47, HBA 7, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1F
InChIKey: JLQUIXNDPZUYKC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.9, ALogP 3.37, HBA 8, HBD 0, PSA 78.37, QED 0.41
Compound (SMILES): CCCC1(C(=O)OCC)NC(c2ccc(O)cc2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C21
InChIKey: SXLYGBGVPSJFHR-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 480.52, ALogP 2.72, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N1CCC(c2ccccc2)C1
InChIKey: IVKKTHHOCWGGHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.88, ALogP 5.06, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: WAJAIXBXYWLQKZ-CMDGGOBGSA-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 346.41, ALogP 1.83, HBA 4, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCC(C)C)Cc4ccco4)c3c2c1
InChIKey: HJBPGUDGFILGIW-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 407.47, ALogP 4.12, HBA 6, HBD 0, PSA 81.48, QED 0.43
Compound (SMILES): Brc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: AHJWDZVAOCDVBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.26, ALogP 4.44, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1Cc1ccccc1
InChIKey: WACNBAVOQAQCIG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.31, ALogP 2.93, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1
InChIKey: BIJYPYKUSFUYCL-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 414.44, ALogP 2.55, HBA 7, HBD 2, PSA 119.51, QED 0.61
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)C1CCCCC1
InChIKey: NCYJTPXNVDBYAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.54, ALogP 3.78, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: CWBNSEJSGDXUGA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.8, ALogP 4.91, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: XOTZXEBGCSOVNR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.43, QED 0.84
Compound (SMILES): O=C(Nc1nccs1)C1C2CC3OC(=O)C1C3C2
InChIKey: IYGBPWXPTHMPIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.31, ALogP 1.28, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): CCc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)nc2O)cc1
InChIKey: MXFIKEXXELNCBD-ACCUITESSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 4.25, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ncc(CCCl)cn2n1
InChIKey: QBFGOXMRAZAMOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.73, ALogP 3.04, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): [O-][S+]1CCCSC1c1cccnc1
InChIKey: YNCWKPXQJZVUSK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 213.33, ALogP 1.97, HBA 3, HBD 0, PSA 35.95, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)NN1CCCCC1c1cccnc1
InChIKey: ACLMVKSGNIJDKR-DHZHZOJOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.94, ALogP 3.88, HBA 4, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccs3)c2)CC1
InChIKey: PNDAQSVIMKDOCB-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 378.52, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COC(=O)C1=C(C)N=C(S)NC1c1ccco1
InChIKey: RHPHIDDIYSRLDB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 252.29, ALogP 1.66, HBA 5, HBD 2, PSA 63.83, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: MZPJLXYKXAIYEU-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.89, ALogP 2.3, HBA 6, HBD 3, PSA 130.15, QED 0.51
Compound (SMILES): C=C(C)CNC1=C(C(N)=O)C(=N)C(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)S1
InChIKey: PYBLHJVYGYGGOB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.54, ALogP 1.96, HBA 8, HBD 4, PSA 134.37, QED 0.38
Compound (SMILES): COCc1cc(N2CCN(c3ccccc3F)CC2)nc(-c2ccccc2)n1
InChIKey: DWKVFDMUBFCNDS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.45, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(N)c2c1OCCC2=O
InChIKey: XAZZOTVJTNXNJT-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 193.2, ALogP 1.24, HBA 4, HBD 1, PSA 61.55, QED 0.68
Compound (SMILES): CCC(C)N1C(=O)NC(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O
InChIKey: SNEXVRBPNBWPCO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.43, ALogP 2.7, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1Cl
InChIKey: FUJADAGZNZJBJZ-ATVHPVEESA-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 494.43, ALogP 4.44, HBA 5, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: DIDXGEWSXYCXKH-KNQAVFIVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.46, ALogP 3.99, HBA 4, HBD 2, PSA 67.79, QED 0.76
Compound (SMILES): O=c1ncccn1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIKey: RPQZTTQVRYEKCR-SNYGBICDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.2, ALogP -2.15, HBA 7, HBD 3, PSA 104.81, QED 0.53
Compound (SMILES): Nc1ccccc1C(=O)CC(N)C(=O)O
InChIKey: YGPSJZOEDVAXAB-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 208.22, ALogP 0.25, HBA 4, HBD 3, PSA 106.41, QED 0.49
Compound (SMILES): O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2Cl)C1
InChIKey: POTMWLVOWGCTKN-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 17950 nM (pChEMBL 4.75)
Descriptors: MW 324.17, ALogP 2.84, HBA 5, HBD 0, PSA 64.85, QED 0.8
Compound (SMILES): CCN(CC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: SKPMEIVQFRDGDO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.64, ALogP 2.56, HBA 6, HBD 1, PSA 91.72, QED 0.6
Compound (SMILES): CCCCn1nnc(NC(=O)CCC)n1
InChIKey: RFRWPWMIZYCHEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 211.27, ALogP 1.21, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(C)c2c(OC)cccc(=O)c2c1C
InChIKey: LAHHACSRDUMXKV-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 309.37, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.74
Compound (SMILES): CN1CCN(C2CCN(Cc3ccc(O)c4ncccc34)CC2)CC1
InChIKey: AWIDZQPEPWOPKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.47, ALogP 2.15, HBA 5, HBD 1, PSA 42.84, QED 0.93
Compound (SMILES): O=C(OCc1ccccc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: JFOHFZUXUMTDGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.34, ALogP 2.93, HBA 6, HBD 0, PSA 81.91, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c(OC)c1
InChIKey: LVRBRTVQMOYBED-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 431.95, ALogP 4.24, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): CCOc1ccc(CSC2=NCCN2)cc1Cl.Cl
InChIKey: XQOZZCVCSUQXOU-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 270.79, ALogP 2.93, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1Sc1ncnc2onc(C)c12
InChIKey: PICKLOQETIYAEN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.33, ALogP 2.86, HBA 7, HBD 0, PSA 78.11, QED 0.54
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QAHZEFJEHFDTMG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 462.47, ALogP 3.94, HBA 6, HBD 0, PSA 71.58, QED 0.59
Compound (SMILES): C#CCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: NTNZDKLXIBVSQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 214.22, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): O=C(Nc1cc(-c2ccc(F)c(F)c2)no1)c1ccccc1F
InChIKey: OUHWSTOBPOPYTI-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 318.25, ALogP 4.01, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: MPSIHTHUEGTEIM-WIOPSUGQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.54, ALogP 5.16, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O
InChIKey: TXSKTJXLPVVKOR-LFIBNONCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 37590 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.5, ALogP 3.32, HBA 6, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)c1
InChIKey: YCCVVHWQOQMUJW-NTCAYCPXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.5, ALogP 2.15, HBA 6, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)Cc2c(C)c3cc4c(C)coc4cc3oc2=O)c1
InChIKey: QNDBSMDKTQZJKK-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 391.42, ALogP 4.02, HBA 5, HBD 1, PSA 81.68, QED 0.52
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1.O=C(O)C(=O)O
InChIKey: STNQHHCNMOGVLD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: LZVLPEOPUPABRE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.46, ALogP 4.17, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CC(C)CNC(=O)C1CCCN(C(=O)NCc2ccccc2)C1
InChIKey: QXOXVRYPNOBJQX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.43, ALogP 2.38, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2C)C1
InChIKey: FKHYCKSMEFPWDG-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 332.49, ALogP 3.39, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21
InChIKey: MJWGXNQBRLRQBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.47, ALogP 2.68, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CCCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: WCDCZRHOIZIWFB-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 373.46, ALogP 5.62, HBA 5, HBD 0, PSA 53.08, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(C(F)(F)F)cc3)s2)cc1OC
InChIKey: SEKLDHUGIRFKMV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.48, ALogP 5.13, HBA 5, HBD 1, PSA 60.45, QED 0.54
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CSCc2ccc(F)cc2)cc1
InChIKey: FTEJBKCWQOTSRK-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 444.58, ALogP 6.02, HBA 2, HBD 1, PSA 36.1, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c1
InChIKey: YKHGYABGIGXSLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.39, ALogP 2.74, HBA 4, HBD 3, PSA 100.65, QED 0.6