lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2CCN(CC#Cc3ccccc3)CC2CCO)c1
InChIKey: UWPXKPVLKYGNGE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 2.62, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: SEQARRPLSYHGNJ-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 1.88, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: CGMNBLFZPSMRIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.53, ALogP 3.68, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCNc1nc(SCCOc2ccc(Br)cc2)nc(N(C)C)n1
InChIKey: FTBFESJHTHZNKN-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 398.33, ALogP 3.3, HBA 7, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): Cc1cc(OC(C)C(=O)Nc2ccncc2)ccc1Cl
InChIKey: MSWODYVDCZBCIH-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 290.75, ALogP 3.45, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CC(C(=O)Nc1cccnc1)C1Sc2ccccc2NC1=O
InChIKey: PJBJAPUBMBSHQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.38, ALogP 2.77, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: YMXQZUFOOHITBV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.45, ALogP 2.53, HBA 3, HBD 1, PSA 69.72, QED 0.92
Compound (SMILES): O=C(Cc1cccc2ccccc12)NCCC1=CCCCC1
InChIKey: VYGXZADOGIBEAM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.41, ALogP 4.39, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=Cc1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIKey: HZVNCLOGBOUPGY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.72, ALogP 4.29, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CN(C)c1nc2n(c(=O)n1)C(C#N)CS2
InChIKey: CTKCFEGFSSLCND-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 223.26, ALogP -0.13, HBA 7, HBD 0, PSA 74.81, QED 0.66
Compound (SMILES): NNC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: ROKLCALOHFBIDA-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 233.3, ALogP 1.6, HBA 4, HBD 3, PSA 81.14, QED 0.42
Compound (SMILES): CCC(CC)C1=NN2C(=N)/C(=C\c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: DWEBGJGPYGHZNF-UWRFPUSRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.46, ALogP 4.22, HBA 4, HBD 2, PSA 84.67, QED 0.8
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: ZGTGMZKWYRSUAN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.83, ALogP 2.5, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccco2)c1
InChIKey: UJCJNUHKFKHZKD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.32, ALogP 3.12, HBA 5, HBD 1, PSA 43.85, QED 0.72
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1
InChIKey: RQOHWYYMMAZHPG-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 440.55, ALogP 4.34, HBA 9, HBD 1, PSA 98.73, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: AYUAUOZBIOAQTG-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 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: ZYTCICJMXGACNY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.2, ALogP 2.83, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: NTWYNVZAEAJJPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 4.49, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccs2)c1C
InChIKey: VOHDIEKXAIWLGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.51, ALogP 2.62, HBA 7, HBD 2, PSA 102.94, QED 0.52
Compound (SMILES): COC(=O)c1ccncc1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: VLQGVVQCFABUGM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.79, ALogP 4.98, HBA 6, HBD 1, PSA 90.41, QED 0.55
Compound (SMILES): O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCC1)c1cccs1
InChIKey: GVKIMCPEOHCVMJ-QINSGFPZSA-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 405.32, ALogP 3.9, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIKey: KVMLWPAFEHLPIR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.97, ALogP 3.48, HBA 7, HBD 0, PSA 59.31, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: YJHPWQMUVUCTOJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.28, ALogP 2.57, HBA 6, HBD 1, PSA 102.95, QED 0.59
Compound (SMILES): CC(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: MJWFBVJELFJTHE-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 318.76, ALogP 4.38, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): CC1CCN(C2(O)C(=O)Nc3ccc(Br)cc32)CC1
InChIKey: BZHRVIKIKHFHDG-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 325.21, ALogP 2.28, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccco2)cc1
InChIKey: UZRCQEQGIUBUTL-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 314.39, ALogP 2.74, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1N
InChIKey: NALIHXRXHZSHRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.5, ALogP 3.46, HBA 9, HBD 2, PSA 117.43, QED 0.33
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC
InChIKey: QTSWYXAUIYHYQI-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 408.48, ALogP 2.14, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCN(c2ccccc2F)CC1
InChIKey: OPSSRDBGRZEICH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.61, ALogP 4.56, HBA 5, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): C=CCn1c(SCC(C)=O)nnc1-c1cc(-c2ccccc2)sc1N
InChIKey: ZHVRLSHWWLMJIC-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 370.5, ALogP 4.12, HBA 7, HBD 1, PSA 73.8, QED 0.5
Compound (SMILES): CCCC(C)NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIKey: OQIHLLRAULPNPA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.13, ALogP 3.73, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCCNC(=O)NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: PEJUFIYQSVULMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 2.84, HBA 4, HBD 2, PSA 91.22, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: QRMYJEJRSMZDHA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.58, ALogP 2.44, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc1OC
InChIKey: JQZKXICLIRYLEL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 457.57, ALogP 5.08, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2
InChIKey: GXETZCPEKGYDMN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.29, ALogP -1.07, HBA 7, HBD 0, PSA 77.95, QED 0.6
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1
InChIKey: IYMMCHFENGXCHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.45, ALogP 3, HBA 7, HBD 1, PSA 86.11, QED 0.52
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc2ccccc2c1
InChIKey: SPMUZUSJYBJFOE-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 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): Cn1c(CN2CCCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIKey: PFVDHCWWFPTQMQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.89, ALogP 3.84, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MXBQGDKDOBKSAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.55, ALogP 2.26, HBA 9, HBD 2, PSA 132.84, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: GSHUNNBOUJENFF-MDZDMXLPSA-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 340.34, ALogP 3.42, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2cccc(C)c2)oc1C
InChIKey: GYSMPVUKLBHXHN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.47, ALogP 3.12, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCN(C2CCCCC2)CC1
InChIKey: XFCMEMPXJFWQLZ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 3.61, HBA 3, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ncc(Cl)cc1Cl
InChIKey: SNBAMDJCPAKVRN-ONEGZZNKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.15, ALogP 3.18, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2ccc(-n3cccc3)cc2)c2ccccc21
InChIKey: LVQDZYAAKWUOTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.41, ALogP 3.3, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): O=S(=O)(NC1=NCCCCC1)c1cccs1
InChIKey: NGMSBBDQDHLART-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.37, ALogP 2, HBA 4, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCS3
InChIKey: DRSMBNVOEVCLIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.48, ALogP 3.2, HBA 6, HBD 1, PSA 47.02, QED 0.69
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1
InChIKey: WOGIJYPGSUYDOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.6, ALogP 5.42, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): CC(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1
InChIKey: PGJVREKOFMVHCC-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 356.47, ALogP 2.68, HBA 5, HBD 1, PSA 93.61, QED 0.79
Compound (SMILES): COc1cccc(NC(S)=NCc2ccncc2)c1
InChIKey: RYEFXNWLXRIATB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.36, ALogP 2.99, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIKey: DONOYQSOADMEAJ-YDAXCOIMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 845.96, ALogP 6.17, HBA 14, HBD 2, PSA 199.89, QED 0.11
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ZZHGDKJYLRVRFX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.95, ALogP 1.75, HBA 6, HBD 1, PSA 85.85, QED 0.74
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)o1
InChIKey: KUFFIEBVYHIWTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.25, ALogP 0, HBA 5, HBD 1, PSA 97.05, QED 0.82
Compound (SMILES): Clc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: ROYBUECMVNTZLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.68, ALogP 3.65, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCC1
InChIKey: JVLIILGHFUXKGB-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 368.46, ALogP 1.84, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1
InChIKey: YQFFHNMKUZBDAQ-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 390.47, ALogP 2.05, HBA 7, HBD 0, PSA 88.77, QED 0.7
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn(CC(C)C)c(=N)c32)cc1
InChIKey: YGZSEDXWMNIVHF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.44, ALogP 4.02, HBA 6, HBD 2, PSA 80.36, QED 0.56
Compound (SMILES): Cc1csc2nc(=O)c(-c3ccccc3)nn12
InChIKey: WJOWAWSKAUYOOO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.29, ALogP 2.13, HBA 5, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)NC(CC(C)C)C1=O
InChIKey: LZFUHSUXBGFMRM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.36, ALogP 1.6, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1C
InChIKey: YBWBHMHFULEDON-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 400.53, ALogP 4.72, HBA 4, HBD 1, PSA 46.08, QED 0.51
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: BDQGSETWRBLKGX-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 489.86, ALogP 5.97, HBA 4, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1
InChIKey: YQTLZEIXXIGGDH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.81, ALogP 3.68, HBA 4, HBD 0, PSA 63.41, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1
InChIKey: OPYCQEAYDIBYAD-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 299.76, ALogP 4.3, HBA 2, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): COCC(=O)N(Cc1nc(O)c2c(C)c(C)sc2n1)C1CCCCC1
InChIKey: FUTHFTNTSQLYPM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.48, ALogP 3.32, HBA 6, HBD 1, PSA 75.55, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N(C)C)ccc2[PH](=O)O)cc1
InChIKey: CVWCTGMPMUFEII-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.31, ALogP 2.41, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12
InChIKey: PXWQEPOPSFZYOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.38, ALogP 3.74, HBA 6, HBD 1, PSA 102.3, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
InChIKey: MUMAQJNXACBHGM-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 349.48, ALogP 4.6, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1
InChIKey: RDUWJGPIUSVVRO-AUWJEWJLSA-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 338.36, ALogP 1.74, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): COc1ccccc1N=C(S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIKey: PODYNAKGCGXXAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.67, ALogP 4.88, HBA 3, HBD 3, PSA 65.96, QED 0.34
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2ccncc2)cc1
InChIKey: PDPFAKWKYVVSRQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 3.22, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: HHARDSCYHOOPOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.42, ALogP 1.52, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIKey: VGPOSDJHPBLWOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.32, ALogP 2.11, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1
InChIKey: SFTZIJQGQNTMBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.4, ALogP 2.59, HBA 5, HBD 2, PSA 80.56, QED 0.75
Compound (SMILES): CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIKey: CKOMTIXKMWULCV-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 392.26, ALogP 2.06, HBA 6, HBD 2, PSA 84.71, QED 0.7
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2ccccc2F)cc1Cl
InChIKey: ORNDBZDPUWSXEW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.91, ALogP 4.02, HBA 5, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NCCc3ccc(C)cc3)cc2CC1C
InChIKey: WRNIEPYAXBWDLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.57, ALogP 2.32, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): COC(=O)Cc1cccc2c(=O)c3ccccc3oc12
InChIKey: VCXVDQUZLYYWHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.27, ALogP 2.66, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)cc1
InChIKey: LXAGNLWNNGMHRN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.54, ALogP 3.24, HBA 7, HBD 1, PSA 105.88, QED 0.46
Compound (SMILES): Cl.Fc1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: KUKDIYPUDSZUPD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.25, ALogP 3.51, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1cc2cccc(C)c2nc1SCC(=O)NCC1CCCO1
InChIKey: VXNWTBAIUMLLEA-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 330.45, ALogP 3.24, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: KXCUORFRYALYLF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 3.16, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCOCC1
InChIKey: GNULJADOIUUPJE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.44, ALogP 1.4, HBA 7, HBD 0, PSA 63.49, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)c(O)n2)cc1C
InChIKey: VEXXFTVDMSKWJA-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 304.38, ALogP 2.23, HBA 6, HBD 2, PSA 88, QED 0.84
Compound (SMILES): CCC(C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S
InChIKey: JJUQHRUOILKLQQ-WDZFZDKYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.42, ALogP 0.97, HBA 6, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1
InChIKey: VLAVXCXXCHOCFH-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 335.43, ALogP 3.88, HBA 5, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)ccc1O
InChIKey: JTFJZVAGCAHSDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 3.4, HBA 6, HBD 3, PSA 117.18, QED 0.64
Compound (SMILES): Clc1cccc(C2CCN(Cc3nc(CC4CC4)no3)C2)c1
InChIKey: UXVWSAFMTDXLKB-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 317.82, ALogP 3.67, HBA 4, HBD 0, PSA 42.16, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)c2cnccn2)cc1
InChIKey: UEABDZQLALJTGR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.29, ALogP 0.49, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: ZWAZNHIXOQTPLA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.95, ALogP 2.04, HBA 5, HBD 0, PSA 87.23, QED 0.71
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2
InChIKey: GLKTZOULNLJVHO-FNORWQNLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.34, ALogP 2.2, HBA 7, HBD 1, PSA 117, QED 0.34
Compound (SMILES): CC(C)c1cc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)no1
InChIKey: QBCBRBWLHLFTMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.56, ALogP 3.17, HBA 6, HBD 0, PSA 82.78, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)o1
InChIKey: BMCZLYTXJWDJQK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 379.39, ALogP 1.64, HBA 6, HBD 0, PSA 113.97, QED 0.59
Compound (SMILES): CC1=N/C(=C/c2cccnc2)C(=O)O1
InChIKey: MONMGLBZOWLFBG-WEVVVXLNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 188.19, ALogP 1.4, HBA 4, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): CCc1ccc2ncc(C(=O)N3CCCCCC3)c(O)c2c1
InChIKey: GCDHXVYJASWEPD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.39, ALogP 3.52, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccncc1
InChIKey: UQVOTJYRANFENB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 1.74, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1OC
InChIKey: MISRQWGVOKKNJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 3.66, HBA 7, HBD 1, PSA 99.62, QED 0.5