lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: GCTNPABZZBIDGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.42, ALogP 1.24, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): Cc1cccc(Cn2nc(-n3cccc3)c3c(C)cc(C)nc32)c1
InChIKey: GBPWUFJZUMIZHY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.41, ALogP 4.2, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2ccccn2)c1
InChIKey: WSUXVNCFGYZMBV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.57, ALogP 4.19, HBA 6, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccco3)CC2)cc1.O=C(O)C(=O)O
InChIKey: NXDWBZNQYGTCNN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 0, PSA 19.62, QED 0.85
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: CGOOKUDEQSWKAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.38, ALogP 4.48, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC(C)CC(=O)Nc1cccc(C(C)O)c1
InChIKey: PDBKPJJINJEZOL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COC(=O)COc1ccsc1C(=O)OC
InChIKey: WJSARGZAIWIRTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.24, ALogP 1.09, HBA 6, HBD 0, PSA 61.83, QED 0.72
Compound (SMILES): Cc1cc(N/C=C/C(=O)c2cccs2)ccc1F
InChIKey: SUWLAZDQRODVAH-VOTSOKGWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 261.32, ALogP 4, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)C1.Cl
InChIKey: AZQMDDPEYHSLIP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.54, ALogP 1.29, HBA 5, HBD 1, PSA 72.96, QED 0.81
Compound (SMILES): O=c1cc(CNc2cc(Cl)ccc2Cl)nc2sccn12
InChIKey: NSIBEILIUCWIFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.21, ALogP 3.67, HBA 5, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIKey: OHZRFPJQOHWDNK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.29, ALogP 0.89, HBA 4, HBD 2, PSA 100.54, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MYHJITBWKPPXFW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.51, ALogP 3.73, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CN(C)CCn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: CYWNIHMXSVQWBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.51, ALogP 2.7, HBA 7, HBD 0, PSA 60.38, QED 0.63
Compound (SMILES): CCc1cc2cc(C)cc(C)c2nc1SCC(=O)N1CCCC1
InChIKey: DQUBFPGOBOSQEV-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 328.48, ALogP 4.13, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1
InChIKey: WRLOLBARJIHHTO-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 435.92, ALogP 3.23, HBA 6, HBD 1, PSA 81.81, QED 0.5
Compound (SMILES): CN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)C1CCS(=O)(=O)C1
InChIKey: CAODKIXGRNUWPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.58, ALogP 3.1, HBA 7, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIKey: XYEVXHKHHRCOPM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.36, ALogP 1.89, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): Cc1ccccc1CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SXERFIJKQYDJTR-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 473.94, ALogP 4.39, HBA 5, HBD 1, PSA 109.62, QED 0.39
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1ccc(F)cc1)CCCC3
InChIKey: JRXRAZYVFADAOF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.33, ALogP 3.43, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCOc1ccccc1OC
InChIKey: IEJUGUUJHQJCKC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 403.43, ALogP 3.01, HBA 7, HBD 1, PSA 103.92, QED 0.48
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1
InChIKey: QYKYLFJKDRCVPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.91, ALogP 4.71, HBA 7, HBD 0, PSA 64.7, QED 0.45
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(c2ccccc2)CCCC1
InChIKey: USCWFBVSLYTGIS-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.45, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: WWWCBHIAKSFMSN-VQHVLOKHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.25, ALogP 4.89, HBA 4, HBD 1, PSA 51.58, QED 0.69
Compound (SMILES): N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc2n(c1=O)CCS2
InChIKey: XLOGJOFBSDHENQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 300.3, ALogP 1.8, HBA 7, HBD 0, PSA 101.82, QED 0.48
Compound (SMILES): CSc1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIKey: GXXAGJDWRRSTNF-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 302.36, ALogP 3.5, HBA 4, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3ccncc3)o2)cc1
InChIKey: SYEZDYUELVTJSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 4.52, HBA 5, HBD 1, PSA 74.74, QED 0.76
Compound (SMILES): COc1ccc(N(C2=NCCCS2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: RYLOZVJIGLVQRH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.58, ALogP 4.68, HBA 5, HBD 0, PSA 58.97, QED 0.72
Compound (SMILES): CSc1nnc(NC(=O)c2ccco2)s1
InChIKey: OEGYSMUYNKDGCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.3, ALogP 2.11, HBA 6, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): COc1cc(C2Nc3ccccc3N=C3CC(c4ccc(OC)c(OC)c4)CC(O)=C32)ccc1O
InChIKey: VCSGKWVLYQCGBU-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 472.54, ALogP 6.05, HBA 7, HBD 3, PSA 92.54, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)c1nc2ccccn2c1CN(C)Cc1csc(C)n1
InChIKey: YQYRJPKMXMGMGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.54, ALogP 3.6, HBA 6, HBD 0, PSA 53.74, QED 0.59
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(Cl)cc1F
InChIKey: RVBWWQGFUCGILO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.83, ALogP 3.01, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: PZPKMTOAGVEFPI-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 365.41, ALogP 3.05, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CC(C)CC(CO)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: RSXCENTWUYMKHO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.41, ALogP 2.79, HBA 3, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1
InChIKey: RDZLYBIWGCNYEI-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 392.44, ALogP 3.42, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): S=C(NCCCc1ccccc1)NCc1ccccc1
InChIKey: JILFWKMHJYDGCW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.43, ALogP 3.28, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)c1
InChIKey: URVBIUMJAYRDIX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.6, ALogP 1.5, HBA 5, HBD 1, PSA 103.86, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccccc3Cl)nnc12
InChIKey: LRNLNRXQRFUEAW-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 356.84, ALogP 3.72, HBA 6, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O
InChIKey: BQHJPIXMSPWLEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.39, ALogP 2.09, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc3c(c2)CCC3)cc1
InChIKey: RAWWPZYUDWOAFW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.43, ALogP 2.82, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O
InChIKey: LLECMGGNFBKPRH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 269.3, ALogP 3.25, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1
InChIKey: BJZYXACHNCPIJY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 18563 nM (pChEMBL 4.730999946594238)
Descriptors: MW 475.62, ALogP 3.71, HBA 8, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SZVLDNPIFWWHCP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 441.58, ALogP 3.97, HBA 3, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1
InChIKey: DKHMNEPZGQTSSO-VAWYXSNFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.57, ALogP 4.84, HBA 5, HBD 1, PSA 45.47, QED 0.45
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: MJVQXSAJYOHJMA-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 388.51, ALogP 4.75, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): CC(C)COC(=O)c1cc(O)nc2ccccc12
InChIKey: CXQBGRCKZAIJLA-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 245.28, ALogP 2.75, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)c1ncnc2sccc12
InChIKey: QWQBHFLKAUHQCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.27, ALogP 3.53, HBA 5, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1
InChIKey: VTMCMJHJQNPXPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.44, ALogP 4.32, HBA 6, HBD 1, PSA 83.1, QED 0.73
Compound (SMILES): CCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: ASHPLLYTBYJWQS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 202.26, ALogP 2.1, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1
InChIKey: ZKQIHNKRKSTFGD-BUHFOSPRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.51, ALogP 4.34, HBA 6, HBD 1, PSA 71.53, QED 0.44
Compound (SMILES): Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1
InChIKey: ZOJKBVMOYZKEKF-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 335.34, ALogP 2.69, HBA 5, HBD 0, PSA 56.89, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccs1
InChIKey: SDRTXISWLXORQK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.37, ALogP 3.04, HBA 3, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O
InChIKey: LIBKMDVNZGYJCT-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 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1OCC(=O)O
InChIKey: XRRNYHPMYTYJSC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.39, ALogP 4.96, HBA 5, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): COc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1F
InChIKey: DRJGLNJUJMRVJJ-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 320.35, ALogP 2.73, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCn1c(S)nnc1C(C)NC(=O)c1ccccc1C
InChIKey: FUMMVBFCSVUKLJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.39, ALogP 2.39, HBA 5, HBD 2, PSA 59.81, QED 0.85
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1cc(F)ccc1F
InChIKey: BHCJOUWRPOQYOF-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 326.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: BJBQTAONDZBSCV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.38, ALogP 2.23, HBA 4, HBD 2, PSA 92.5, QED 0.9
Compound (SMILES): CCC1(C)OCC(Cn2c3ccccc3c3ccccc32)O1
InChIKey: VFEYGBMPYOIKSU-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 295.38, ALogP 4.34, HBA 3, HBD 0, PSA 23.39, QED 0.72
Compound (SMILES): C=CCN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: DDKRKSKODPLKCC-LUAWRHEFSA-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 276.39, ALogP 2.99, HBA 4, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
InChIKey: MMOUYBCDJMEUFG-DUXPYHPUSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 335.11, ALogP 4.68, HBA 3, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: WVXGCNGRUURGFL-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 439.54, ALogP 3.67, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): O=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1
InChIKey: MUDNYRRFIRMCOC-RMKNXTFCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.28, ALogP 3.5, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCCCCN(C(=O)CCC(=O)OCc1ccccc1C(F)(F)F)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: FVUKOFXKNDQQEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 526.56, ALogP 3.98, HBA 7, HBD 2, PSA 127.49, QED 0.3
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1
InChIKey: GZJHVLGALLRCGC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.26, ALogP 1.79, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccco2)n1
InChIKey: YQFGYUZICLDCGN-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 251.27, ALogP 1.51, HBA 6, HBD 1, PSA 85.09, QED 0.89
Compound (SMILES): COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)o1
InChIKey: INPJTTABEPILMO-MDKPJZGXSA-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 367.45, ALogP 2.76, HBA 5, HBD 0, PSA 58.81, QED 0.81
Compound (SMILES): CCOC(CNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1)OCC
InChIKey: TVTAANJZCZACEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 3.42, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1.Cl
InChIKey: NOTRAZIGGCZEKQ-KCBDSCKRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 916.06, ALogP -1.36, HBA 20, HBD 5, PSA 291.77, QED 0.02
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C2)cc1OC
InChIKey: DEEJEYDLDHHKGK-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 407.51, ALogP 4.52, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PDVUQZUQFIWMBC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 3.17, HBA 4, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): CCn1c(CNC(=O)C2CCCCC2)cc2ccccc21
InChIKey: MMBHQTPYOGMGNE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CC1CN(CCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIKey: SCEDLDDATSUBJH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.42, ALogP 3.97, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1C
InChIKey: FVKPWPFAGBBOKO-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 392.48, ALogP 4.83, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VVEBVGLNPDSKSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.51, ALogP 1.61, HBA 8, HBD 1, PSA 124.13, QED 0.59
Compound (SMILES): Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)o1
InChIKey: UNFDCRIDJOHUHP-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 337.77, ALogP 3.82, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): C/C(=C\c1cccc(Cl)c1)C(=O)c1c(C)cc(C)nc1O
InChIKey: BOGUWQXDWBBZGJ-DHZHZOJOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.77, ALogP 4.34, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: IQKKQHJAKCHTLJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.47, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1
InChIKey: BRFNPBLHPREYPR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2nc[nH]n2)cc1
InChIKey: KJDXNWBNELPEAI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.25, ALogP 1.62, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC2CCCO2)c(OC)c1
InChIKey: KODKWSVVLQRTKH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.54, ALogP 3.27, HBA 9, HBD 1, PSA 100.39, QED 0.49
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O
InChIKey: SBQKJBGWLVSPSJ-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 309.37, ALogP 1.66, HBA 6, HBD 1, PSA 86.25, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc[nH]3)C2=O)cc1
InChIKey: XAERTESKPLXJJF-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 353.42, ALogP 2.96, HBA 3, HBD 2, PSA 82.27, QED 0.65
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(C#N)cc1
InChIKey: ONAHQOHAYDWYIL-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 244.34, ALogP 3.71, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CN1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2ccco2)CC1
InChIKey: NQSKNYFVSUYBNR-OWBHPGMISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.42, ALogP 1.89, HBA 5, HBD 1, PSA 65.79, QED 0.86
Compound (SMILES): COC(=O)c1cnn2c1C(=O)N(Cc1cccs1)CC2
InChIKey: WMPSUVOUUKAXLJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.33, ALogP 1.39, HBA 6, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1C
InChIKey: ACSYCUNAUJGSEE-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 358.45, ALogP 4.11, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c12
InChIKey: PKAFMNGRPDYQKC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.48, ALogP 2.72, HBA 6, HBD 2, PSA 128.7, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)C1c1cccs1
InChIKey: JMXFVENWHKJJRD-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 560.66, ALogP 5.16, HBA 8, HBD 4, PSA 140.55, QED 0.28