lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NCc1ccc2c(c1)OCO2
InChIKey: DAXYWNLPFOMPRH-SFQUDFHCSA-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 415.41, ALogP 2.83, HBA 6, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nc(C(C)C)nc3ccccc23)cc1
InChIKey: JOLWOBRENLKKFU-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 410.5, ALogP 3.32, HBA 6, HBD 2, PSA 93.21, QED 0.37
Compound (SMILES): CCNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C
InChIKey: YIOOSVKFCXHRLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.47, ALogP 3.71, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)C2CC2)c1
InChIKey: USMAMDKJSMYYBV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.32, ALogP 2.22, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1
InChIKey: IUECAPLVLKFDHW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.31, ALogP 2.73, HBA 8, HBD 0, PSA 107.84, QED 0.4
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: IDPZGGRFLGRPLQ-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 409.82, ALogP 3.41, HBA 7, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(C)cc3c2CCCC3=O)cc1
InChIKey: RWILEQZAPCYZJL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.32, ALogP 3.61, HBA 2, HBD 0, PSA 22, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC(C)C2
InChIKey: UNPNJTZSQAKLIL-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 444.98, ALogP 6.3, HBA 5, HBD 2, PSA 63.5, QED 0.47
Compound (SMILES): COc1ccc(CCN=C(S)Nc2cc(C)ccc2C)cc1
InChIKey: RVBPHIDPWDOIMV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.45, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccccc3)C2)cc1C
InChIKey: QSMNODBAPCUVLT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1ccc(C)c(C)c1
InChIKey: QPOGVXKFQYTXBE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.47, ALogP 4.1, HBA 5, HBD 0, PSA 72.64, QED 0.66
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: CSBBRAKMXKUUOF-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 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): COCCN=C(S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIKey: LOZAOUWOPFKXQD-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 353.56, ALogP 3.16, HBA 4, HBD 2, PSA 36.86, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1
InChIKey: XPESJHPOIMBMOL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.38, ALogP 1.38, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: UQEIUWWFOMHILX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.52, ALogP 3.87, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3ccccc23)co1
InChIKey: GYXAEQNRKWUOIK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 251.29, ALogP 3.99, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2c(Cl)c(C)nn2C)cc1
InChIKey: TZTXGYKHZAKELD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.84, ALogP 2.73, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: CWEAIPPFMSOZDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.94, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)no1
InChIKey: WJLRYFFGIIVKOX-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 363.37, ALogP 2.55, HBA 5, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1
InChIKey: SYKXZQRJPPFXRR-KAMYIIQDSA-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 270.33, ALogP 2.85, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)c(OC)n1
InChIKey: CHIBIAOORUSWBM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.49, ALogP 3.94, HBA 5, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(C)c2=O)cc1
InChIKey: OFSGHJYTCKYCFM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.3, ALogP 1.41, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1
InChIKey: XBSOYTNZFPBSHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.23, ALogP 3.63, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: HBHOMQMKSWUBEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.43, ALogP 2.08, HBA 7, HBD 0, PSA 91.37, QED 0.63
Compound (SMILES): CC(C)OC(=O)n1c(=S)oc2ccccc21
InChIKey: TYEMYKVWRNVECJ-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 237.28, ALogP 3.36, HBA 5, HBD 0, PSA 44.37, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c([N+](=O)[O-])c1
InChIKey: VJYWONMCFNDWOF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.38, ALogP 2.73, HBA 7, HBD 1, PSA 127.05, QED 0.44
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: KMCNXHIJVRQTTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.34, ALogP 3.02, HBA 6, HBD 1, PSA 99.93, QED 0.58
Compound (SMILES): CC[n+]1c(C)sc2cc(C)ccc21.[I-]
InChIKey: LKTNFBVQAYVDIX-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192.31, ALogP 2.83, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UXAGAJDADIQWTG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.43, ALogP 1.22, HBA 7, HBD 2, PSA 101.48, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIKey: RMKCKRIEOFMFOH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.5, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: KXEZXMLNPHRVHA-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 3.05, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): CCN(CC)c1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1.[Cl-]
InChIKey: MOVNSGGBTSIUGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 4.09, HBA 3, HBD 1, PSA 46.03, QED 0.34
Compound (SMILES): SC1=NC2(CCCC2)Nc2ccccc21
InChIKey: CVKBGNGVPMPNQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.32, ALogP 3.06, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): CC(C)N(Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)Cc1nccn1C
InChIKey: ATLFDMCREQQYDN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.52, ALogP 4.89, HBA 4, HBD 1, PSA 49.74, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1C
InChIKey: LYGABTPJDFCLOW-WJDWOHSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.77, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCC2)cc1
InChIKey: SPDSHJYEPLYGQT-NBVRZTHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.37, HBA 3, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NCC1CCCO1
InChIKey: MWZJSHFKQVQABK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.27, ALogP 1.51, HBA 4, HBD 1, PSA 56.15, QED 0.91
Compound (SMILES): Cc1ccc2nc(-c3c[nH]c4ccccc34)c(Nc3ccccc3C)n2c1
InChIKey: COTHDXXUXZOABE-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 352.44, ALogP 5.84, HBA 3, HBD 2, PSA 45.12, QED 0.43
Compound (SMILES): COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)c(C)c4)n3)c2C)cc1Cl
InChIKey: UZJZFBWKNJMCFM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 454.94, ALogP 4.63, HBA 8, HBD 1, PSA 94.82, QED 0.47
Compound (SMILES): O=C(O)CNc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: FIRWCGITIPXVQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.3, ALogP 2.7, HBA 6, HBD 2, PSA 118.25, QED 0.55
Compound (SMILES): O=C(/C=C\c1ccco1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: ASXSYAMGCXIAFO-SEYXRHQNSA-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 401.47, ALogP 3.89, HBA 4, HBD 1, PSA 65.79, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: POEFHTKGXYIDPN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 29494 nM (pChEMBL 4.53000020980835)
Descriptors: MW 446.46, ALogP 3.58, HBA 6, HBD 1, PSA 115.61, QED 0.23
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: MDPFODKLLZCWFT-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 310.42, ALogP 1.28, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc2ccccc2c1)CC3
InChIKey: AXTWTHAKJDGTSI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.39, ALogP 4.89, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(O)n(C3CCCCC3)nc21
InChIKey: FUXGDWUNQXAEDA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 4.02, HBA 5, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)C12CCOCC2
InChIKey: DXWDJLXTBNYQHI-KUNBBXKYSA-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 324.42, ALogP 3.23, HBA 4, HBD 0, PSA 73.88, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1
InChIKey: ODRYVXFRRSPCKE-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 350.47, ALogP 3.09, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3[C@H](O)[C@H]2O)c1
InChIKey: DDCXNFVHFBINJH-BBWFWOEESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.33, ALogP 2.23, HBA 5, HBD 2, PSA 68.15, QED 0.91
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccoc1C
InChIKey: AEPPYNMMJCRZLG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.29, ALogP 2.69, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CC1Oc2ccccc2NC1=O
InChIKey: WMRCTKGGRVYHDS-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 330.77, ALogP 3.38, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): c1ccc(Cc2c[nH]c3ccccc23)cc1
InChIKey: HNUYRDWMYRCVNO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 207.28, ALogP 3.76, HBA 0, HBD 1, PSA 15.79, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cn1
InChIKey: JRTSXXIIJPIQOB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.33, ALogP 3.91, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1
InChIKey: BLOSJGIASYGKLE-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 470.6, ALogP 2.62, HBA 9, HBD 1, PSA 118.56, QED 0.36
Compound (SMILES): CC(C)N1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIKey: MTXGZVVJWPJPOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.59, ALogP 2.44, HBA 4, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)o1
InChIKey: JEBVPCDMZSKJRC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.57, ALogP 3.65, HBA 5, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): COc1ccc2nc(O)c(CN(c3ccccc3OC)S(=O)(=O)c3ccccc3)cc2c1
InChIKey: HYXKCNFZWKECKW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.52, ALogP 4.35, HBA 6, HBD 1, PSA 88.96, QED 0.45
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Oc1cccnc1
InChIKey: JTUKUPPGKXAFGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 3.26, HBA 5, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: OEPQOSURCWPFOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.23, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1
InChIKey: MIMRZZJOCKTXKZ-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 443.84, ALogP 3.03, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1CCOC
InChIKey: YXZAJELCKFSPLT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.48, ALogP 2.38, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): CNCc1c(OCc2ccccc2)ccc2ccccc12.Cl
InChIKey: PDRSISMVRLDHMW-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 277.37, ALogP 4.14, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C1CCC(C(=O)Nc2ccc(OC(F)F)cc2)N1
InChIKey: SPFUUUFEICBXSK-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 270.24, ALogP 1.51, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)Nc2ccccc2F)cc1
InChIKey: LNZCJNUEANFGNY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.37, ALogP 2.73, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CN(Cc1nc(Cc2ccccc2F)no1)Cc1cccc2ncccc12
InChIKey: DLIBLGUAUHCCQC-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.41, ALogP 3.98, HBA 5, HBD 0, PSA 55.05, QED 0.52
Compound (SMILES): O=C(NCCCCc1ccccc1)c1nn(-c2ccccc2)nc1CO
InChIKey: PMHUXCZIYCKGNF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 2.51, HBA 5, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)O)cc2)o1
InChIKey: FKSLNBYCLBTOCK-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 337.38, ALogP 3.72, HBA 3, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(Cl)ccc4oc3=O)[nH]c2c1
InChIKey: ANRVLLLFKHCZLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.72, ALogP 3.69, HBA 4, HBD 2, PSA 96.19, QED 0.54
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12
InChIKey: KTEBGPBKVLYRPI-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 433.86, ALogP 3.56, HBA 8, HBD 0, PSA 102.28, QED 0.46
Compound (SMILES): COC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIKey: NQCYJGRFCMPELE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.33, ALogP 2.13, HBA 8, HBD 1, PSA 105.15, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccco2)cc1
InChIKey: KRUIGCCBHKYYDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.43, ALogP 3.05, HBA 5, HBD 2, PSA 91.65, QED 0.72
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(CC3CC3)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: HMVAFXCVNWYSPC-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 405.45, ALogP 3.73, HBA 6, HBD 0, PSA 76.82, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIKey: VOAQUNUCMXTYOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.45, ALogP 4.69, HBA 4, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccco2)n1C
InChIKey: OQDNANJLFUCYQB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.89, ALogP 2.92, HBA 7, HBD 1, PSA 93.26, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1
InChIKey: MMAMQUBQHDKYBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 2.92, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CN2CCOCC2)cc1
InChIKey: DYSMXLACOKDEDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.42, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1nccs1
InChIKey: VJVFUOJOSLODMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.41, ALogP 2.84, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCCCN(C)C1CCN(C(S)=Nc2ccc(OC)cc2)CC1
InChIKey: VDHODBWYTMUNNU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.52, ALogP 3.81, HBA 3, HBD 1, PSA 28.07, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1Cl
InChIKey: IDHZFBCVTSODJE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.91, ALogP 2.07, HBA 7, HBD 2, PSA 111.55, QED 0.55
Compound (SMILES): CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3cccc(C)c3)nn21
InChIKey: VZISQKSUAKNLMV-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 389.46, ALogP 3.43, HBA 6, HBD 2, PSA 95.06, QED 0.7
Compound (SMILES): CC1(C)CC(NC(=O)c2ccncc2)CC(C)(C)N1O.Cl
InChIKey: WSCAUMYNIFURCG-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 277.37, ALogP 2.22, HBA 4, HBD 2, PSA 65.46, QED 0.87
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1noc2c1CCCC2
InChIKey: JURKZJCWAUOORJ-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 274.29, ALogP 2.62, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1ccc(CNc2oc(Cc3cccc4ccccc34)nc2C#N)cc1
InChIKey: XDXNKFFVZUPJII-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 369.42, ALogP 4.91, HBA 5, HBD 1, PSA 71.08, QED 0.52
Compound (SMILES): CCc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1
InChIKey: OOESLWXGLWKSKM-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 481.66, ALogP 5.49, HBA 5, HBD 1, PSA 50.11, QED 0.41
Compound (SMILES): COc1cccc(C2Cc3ccccc3C(=O)O2)c1
InChIKey: LSDOXZVQSCOELV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)NCCc2ccccc2)c1
InChIKey: KYXIZYGHAYDNQQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.45, ALogP 2.12, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(Cl)cc1)c1nc(O)c2c(C)c(C)sc2n1
InChIKey: JRZRJUSSVQJRTF-ZROIWOOFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.88, ALogP 4.77, HBA 6, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): COc1cccc(C(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1
InChIKey: GXODBJWILLCLPC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.6, ALogP 2.36, HBA 6, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N(C)CCCC2CCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: NTJUDVWAFJXVSH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12035.4 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.61, ALogP 4.99, HBA 4, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCSCC2)no1
InChIKey: ARZGQWAGFARCSG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.47, ALogP 3.16, HBA 6, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc32)s1
InChIKey: ZEXONMLNHPQCBG-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 415.54, ALogP 5.99, HBA 5, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): Cc1ccc(-c2cccc(NC(=O)C3C(C(=O)O)[C@@H]4C=C[C@H]3C4)c2)o1
InChIKey: VAMWDEDFRKPIHI-BULQSVBWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 3.72, HBA 3, HBD 2, PSA 79.54, QED 0.83