lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)n(-c2ccccc2)n1
InChIKey: ZXJLDEQXBAUXKZ-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 485.54, ALogP 3.62, HBA 8, HBD 1, PSA 108.11, QED 0.43
Compound (SMILES): CCOc1c(Br)cc(CNc2nc[nH]n2)cc1OC
InChIKey: VSNAMNLZLTYXEV-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 22710 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.18, ALogP 2.59, HBA 5, HBD 2, PSA 72.06, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N(C)C)c1C
InChIKey: CTHCFZVMGUABNT-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 238.29, ALogP 1.51, HBA 3, HBD 1, PSA 62.4, QED 0.81
Compound (SMILES): CONC=NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl
InChIKey: PYQRKWRWWDEMTM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 326.66, ALogP 2.07, HBA 4, HBD 2, PSA 84.84, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C(C)=O)c3)C2)cc1
InChIKey: PRNNXPYODRYKQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.5, ALogP 2.94, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: HVQXYFCWFOLXHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.51, ALogP 1.58, HBA 5, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): Cc1cc2c3c(c1)C1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)CC2C
InChIKey: YGRBMKXOAUNPHR-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 410.51, ALogP 4.7, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccccc1
InChIKey: KXWFEIFDFQEWGI-MDZDMXLPSA-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 311.29, ALogP 3.03, HBA 5, HBD 0, PSA 86.51, QED 0.27
Compound (SMILES): O=C(Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)CCCC3)NCCO
InChIKey: ZRTHRAOVSNJGEX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.5, ALogP 1.26, HBA 7, HBD 2, PSA 93.33, QED 0.64
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1
InChIKey: QXWSOGBVWAZXJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.43, ALogP 2.63, HBA 5, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): CC1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1
InChIKey: AMDPZJLNUGMMFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.24, ALogP 1.76, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cnccn1
InChIKey: WANGWJXDHKVCRI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.28, ALogP 2.68, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: GJTJFBHITMENPA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.77, ALogP 2.55, HBA 6, HBD 0, PSA 95.1, QED 0.63
Compound (SMILES): Nc1c(C(=O)N2CCCCC2)sc(=S)n1-c1ccccc1
InChIKey: FFZVWPDQPLTXDJ-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 319.46, ALogP 3.48, HBA 5, HBD 1, PSA 51.26, QED 0.86
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)nn2C)cc1
InChIKey: HULDDUFSSRZWGW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.56, HBA 3, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCOCC1
InChIKey: KYCCUOPBWDJDOE-ONEGZZNKSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.3, ALogP 1.62, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)N2CCc3ccccc32)cc(OC)c1OC
InChIKey: KYLWVZUGUJOMAL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.44, ALogP 2.78, HBA 6, HBD 0, PSA 74.3, QED 0.64
Compound (SMILES): Cc1ccccc1OC1CCN(C(=O)C2CCC(=O)N(C3CCCC3)C2)CC1
InChIKey: PXXPJQBCQZONGT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.52, ALogP 3.55, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCn2ccc3ccccc32)c(C)c1
InChIKey: UBIQXUAVZWXDQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.46, ALogP 3.55, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COC(=O)C1CCCN1C(=O)c1cccs1
InChIKey: YUXRIDLDZUUCFX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 239.3, ALogP 1.53, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(=O)NCCOc1ccc(Cl)cc1
InChIKey: IRDKRZAGSPPJNP-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 346.81, ALogP 3.09, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCn1nnc(NC(c2ccc(F)cc2)P(=O)(OCC(C)C)OCC(C)C)n1
InChIKey: UXARWDLACNCLAC-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 413.43, ALogP 4.48, HBA 8, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: BGEQGFOOAUWVAQ-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 377.44, ALogP 3.79, HBA 5, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): O=C1NCCN1C(=O)c1ccco1
InChIKey: FLRAONWLUWVZBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 180.16, ALogP 0.45, HBA 3, HBD 1, PSA 62.55, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1
InChIKey: RARWVNSGJROXDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.44, ALogP 3.23, HBA 4, HBD 1, PSA 76.38, QED 0.9
Compound (SMILES): O=C1C(c2ccccc2)NC(=S)N1C1CCCCC1
InChIKey: WOHNFMZEOMNSIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.39, ALogP 2.78, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCCC1
InChIKey: MXSCVUVDBBOKTI-INIZCTEOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 1.27, HBA 3, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1Cl
InChIKey: JVSXICJXNNWWSM-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 384.86, ALogP 3, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): COc1cc(C(=O)N2CCC(C(=O)Nc3cccc(C(C)=O)c3)CC2)cc(OC)c1OC
InChIKey: FHZPMYYMGDAUCX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.5, ALogP 3.41, HBA 6, HBD 1, PSA 94.17, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: CFKINQCPTBKGJX-ZHACJKMWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.46, ALogP 4.92, HBA 5, HBD 2, PSA 80.3, QED 0.37
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCCC4)CCCCC2
InChIKey: GMZKPSNHHJCDHS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.44, ALogP 4.42, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC1(C)Cc2ccccc2C2CC(O)C(=O)N21
InChIKey: JARCDROXSKEJGZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 231.29, ALogP 1.66, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.O=C1CN(C(=O)CNCc2ccccc2Cl)c2ccccc2N1
InChIKey: RHKNVVQIKDCLOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.79, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LBPCDLCIQRHHJQ-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 456.52, ALogP 3.54, HBA 6, HBD 1, PSA 98.08, QED 0.61
Compound (SMILES): CCC(CC)C(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl
InChIKey: VPHNHGQLHMIFMM-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 372.9, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N
InChIKey: GXQHRZXTQVNQKU-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 266.3, ALogP 2.22, HBA 4, HBD 0, PSA 62.86, QED 0.8
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BZDDXTOKGQGPSH-LFYBBSHMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.35, ALogP 4.04, HBA 4, HBD 1, PSA 81.47, QED 0.47
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIKey: FFRDYDWGMYQFCR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.78, ALogP 5.02, HBA 4, HBD 2, PSA 67.43, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Cl
InChIKey: UFEJMYCXGCVANI-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 469.91, ALogP 0.19, HBA 10, HBD 0, PSA 125.5, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: KIXFSRRVHIUAEC-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 339.42, ALogP 3.45, HBA 5, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCc2ccccc2)cc1
InChIKey: VNIWVCNRRUOGDM-ZHZULCJRSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 404.42, ALogP 3.29, HBA 5, HBD 2, PSA 97.64, QED 0.36
Compound (SMILES): CCN(CC(=O)NCc1cccs1)c1nnnn1-c1ccccc1
InChIKey: BSPQNKRCKDVPEP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.43, ALogP 1.87, HBA 7, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): CC(C)N1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIKey: YNBWUGMUZNEUAX-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 425.51, ALogP 1.89, HBA 8, HBD 1, PSA 117.38, QED 0.55
Compound (SMILES): O=Cc1ccc(-c2ccc(F)cc2)o1
InChIKey: CKQKBILGSICMPT-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 190.17, ALogP 2.9, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): COc1cc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc(OC)c1
InChIKey: UCEDCCXFNGZLEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.45, ALogP 3.29, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)C)c1C
InChIKey: GVIQCAFUCFOAID-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 1.08, HBA 4, HBD 1, PSA 79.47, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VLDWGCXFGSTSMO-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 404.49, ALogP 4.34, HBA 3, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): CNC(=O)c1sc(N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)nc1C
InChIKey: FCHAMQYISDHWJM-CAPFRKAQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.59, ALogP 5.61, HBA 5, HBD 1, PSA 57.59, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)C(=O)N1CCCCC1
InChIKey: NSTFNUWWMSNXQS-PKNBQFBNSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 229.28, ALogP 1.93, HBA 2, HBD 1, PSA 59.89, QED 0.62
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: DRKFQECFSGWQNN-GQCTYLIASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.38, ALogP 1.61, HBA 9, HBD 0, PSA 92.54, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2C
InChIKey: YDCKBKLRILOLRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2484 nM (pChEMBL 5.610000133514404)
Descriptors: MW 333.39, ALogP 3.14, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): COCC1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QSUZWQYEUYKDTP-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 451.57, ALogP 3.05, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): CC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12
InChIKey: WCDMVXUKXWWMQA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.32, ALogP 3.76, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c2ccccn2c1CCc1ccccn1
InChIKey: RICWGIYHIOZHHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 4.66, HBA 3, HBD 0, PSA 34.37, QED 0.5
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1Cl
InChIKey: GKOXPOJLFCAQSH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.75, ALogP 2.25, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): CC1Oc2ccccc2C(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O
InChIKey: GINKILKVQXJDMA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.36, ALogP 2.09, HBA 6, HBD 0, PSA 82.14, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)c(C)c1
InChIKey: LAXBIVGMLMZOEB-HZHRSRAPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 499.57, ALogP 5, HBA 7, HBD 1, PSA 113.43, QED 0.22
Compound (SMILES): COc1ccc(CCNc2nc(-c3cccnc3)cs2)cc1OC
InChIKey: QIVUIUGLQSYZDH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.44, ALogP 3.88, HBA 6, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1
InChIKey: MFTFMXXRCSLQAZ-MDZDMXLPSA-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 286.33, ALogP 2.22, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)N3CCCC(C)C3)nnc12
InChIKey: RCYYEBDCLOMNBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.48, ALogP 1.93, HBA 7, HBD 1, PSA 89.41, QED 0.85
Compound (SMILES): Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: FTZOLYIYBDDYHP-HHHXNRCGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.64, ALogP 5.61, HBA 3, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): O=C1c2cnc3ncnn3c2CC2c3ccccc3CCN12
InChIKey: SERSOAJNGUIFSO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.31, ALogP 1.42, HBA 5, HBD 0, PSA 63.39, QED 0.63
Compound (SMILES): CCC(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1ccccc1
InChIKey: IDGBKWRYHNQVFJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.39, ALogP 2.35, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2cscn2)c(O)c1
InChIKey: GKWZJPNBVLSHSV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.32, ALogP 2.91, HBA 5, HBD 2, PSA 71.03, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CSc2n[nH]c(C(C)C)n2)c([N+](=O)[O-])c1
InChIKey: LNPYFWSNRQFUAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.39, ALogP 2.58, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)NCCN1CCOC1=O
InChIKey: CBAWYGADIAMTKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.43, ALogP 1.75, HBA 6, HBD 1, PSA 97.56, QED 0.68
Compound (SMILES): O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2
InChIKey: XFEZRQQBQVBVEF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.51, ALogP 1.22, HBA 9, HBD 1, PSA 120.47, QED 0.6
Compound (SMILES): C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(NC(C)=O)cc1.[Br-]
InChIKey: JFWFMFTUYLDEMP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.49, ALogP 4.9, HBA 3, HBD 2, PSA 45.01, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: FIQJDBIRRVQTJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.31, ALogP 3.27, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)c1cccc(F)c1
InChIKey: ZMQCXBZWEHNPFY-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 406.43, ALogP 4.16, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: ARDXTNYXOIAXHF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.41, ALogP 4.13, HBA 5, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1
InChIKey: QLCGWLJTNLXECA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.51, ALogP 1.44, HBA 8, HBD 1, PSA 98.58, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1cc2ccccc2oc1=O
InChIKey: PJHOOTWTPOXUKR-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 454.87, ALogP 5.09, HBA 6, HBD 0, PSA 82.17, QED 0.27
Compound (SMILES): CCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-]
InChIKey: OXQMLLNIKRQKNQ-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 252.27, ALogP 2.59, HBA 5, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): Cc1cc(=S)n(-c2ccccc2)n1C
InChIKey: BKHQZVDOSQVERW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 204.3, ALogP 2.85, HBA 3, HBD 0, PSA 9.86, QED 0.65
Compound (SMILES): CC(C)[N+](C)(C)CC(O)CN(c1ccccc1)c1ccccc1.[I-]
InChIKey: UOXQHIMSSMLDDW-UHFFFAOYSA-M
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 313.47, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1
InChIKey: OLPFGCVSORUDCT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.57, ALogP 4.19, HBA 6, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccccc1N1CCOCC1
InChIKey: KHJZEBCUAPRHDL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCC(=O)CCC(=O)c1ccc2ccccc2c1
InChIKey: HVJXZZHMSDQQCF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.3, ALogP 3.78, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1F
InChIKey: ZTSYYNKGZDDRHR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.4, ALogP 3.28, HBA 7, HBD 1, PSA 119.27, QED 0.51
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1
InChIKey: IPGXEAFLHBNKPX-QHCPKHFHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 453.49, ALogP 3.62, HBA 7, HBD 1, PSA 104.07, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1
InChIKey: UVXSQEMYMDQATO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 2.91, HBA 6, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): O=C(O)CSCC(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: GMXUSFPEGALAPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.29, ALogP 2.14, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCCCc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: BZOWTHDKSOAMDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.41, ALogP 3.05, HBA 6, HBD 1, PSA 73.34, QED 0.82
Compound (SMILES): COCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
InChIKey: LZLRVFOGIDQBOC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.49, ALogP 2.14, HBA 10, HBD 2, PSA 149.76, QED 0.25
Compound (SMILES): O=C1CC(=O)CC(c2ccco2)C1
InChIKey: FYLTVHCMIYGVPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.19, ALogP 1.69, HBA 3, HBD 0, PSA 47.28, QED 0.61
Compound (SMILES): O=C1c2ccccc2C2C3=C(O)CC(c4ccco4)CC3=Nc3ccccc3N12
InChIKey: ITUQMZDHPCNKEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 5.46, HBA 4, HBD 1, PSA 66.04, QED 0.61
Compound (SMILES): CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIKey: ATCOJFWZWDWNDM-BJMVGYQFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 2.44, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): CCCOc1ccc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc1OCC
InChIKey: JYIXTFKPEWDRJT-FNORWQNLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.35, ALogP 3.15, HBA 8, HBD 2, PSA 127.84, QED 0.54
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1
InChIKey: DMVZUYVZIZNHHB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 409.5, ALogP 5.16, HBA 4, HBD 1, PSA 39.72, QED 0.47
Compound (SMILES): O=C(/C=C/c1cc2c(cc1Br)OCO2)NCc1ccc(F)cc1
InChIKey: FLPSLWVDXQANLL-ZZXKWVIFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.2, ALogP 3.65, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: KVGANTODEZYGKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.39, ALogP 5.34, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CN1/C(=C/C(=O)C2CC2)C(C)(C)c2ccccc21
InChIKey: LMRHSOASWKBFFS-XNTDXEJSSA-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 241.33, ALogP 3.28, HBA 2, HBD 0, PSA 20.31, QED 0.74