lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=NN(c2cccc3ccccc23)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: MVWMIPNHUXMCRQ-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 429.43, ALogP 2.76, HBA 7, HBD 0, PSA 88.51, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)OC(C)CN2CCOCC2)cc1.Cl
InChIKey: YJLIFHDVINGGQE-HAAWTFQLSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.37, ALogP 1.97, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): CC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: KVAVXZOHBLBWEN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.23, ALogP 2.99, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): CCc1c(C2(O)CCCCC2)[nH]c2cc(C(=O)OC)ccc12
InChIKey: AZIWWPVDAUVIKZ-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 301.39, ALogP 3.67, HBA 3, HBD 2, PSA 62.32, QED 0.85
Compound (SMILES): COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: MMXBJNREMODJCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 358.47, ALogP 1.59, HBA 8, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): Cc1cc(O)nc2cc(Cl)ccc12
InChIKey: AMAMIEIWDWLEKT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 193.63, ALogP 2.9, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)C(C)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIKey: STCMQSNIKJBFMS-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 395.5, ALogP 2.72, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1ccc(O)c(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: UBZZGWOAOGPOFX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.88, ALogP 1.14, HBA 6, HBD 3, PSA 125.04, QED 0.61
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RCICRGQUFFWLGT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.39, ALogP 1.32, HBA 6, HBD 3, PSA 147.51, QED 0.46
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCCc2nc(C)c3c(n2)CCC3)cc1
InChIKey: HVVGLTOJUXKOGN-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 451.57, ALogP 1.72, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc(C)cc2)cc1
InChIKey: VNMHORFIZRKRSK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.91, HBA 4, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccco1
InChIKey: IXFAXMLZEWUMEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.74, ALogP 4.89, HBA 5, HBD 1, PSA 94.61, QED 0.52
Compound (SMILES): CCCCN=C(S)NC1CCCC1
InChIKey: XRDGYGHZLJGCFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 200.35, ALogP 2.6, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): Nc1c(-c2nc(-c3ccccc3)no2)nnn1CC(=O)Nc1ccccc1
InChIKey: BPAJCDWSWHIBLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.37, ALogP 2.22, HBA 8, HBD 2, PSA 124.75, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)COc4ccc(F)cc4)ccc3o2)cc1
InChIKey: CVTSEDLEVUKQPF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.39, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1onc2c1CCCC2
InChIKey: HZTHLNSSPBRDRX-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 292.34, ALogP 3.96, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): c1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: VZTALPISVQFMIG-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 366.4, ALogP 3.28, HBA 8, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCC(C)C
InChIKey: UTPWLHSMTVVZMD-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 253.26, ALogP 2.88, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIKey: DPFKIHTXPNGFQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.46, ALogP 2.45, HBA 7, HBD 1, PSA 107.16, QED 0.41
Compound (SMILES): CN=C(S)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: PDAGOZUXRAONKQ-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 319.43, ALogP 3.95, HBA 3, HBD 1, PSA 27.96, QED 0.51
Compound (SMILES): CC(CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)n1ccnc1
InChIKey: FBXNSPKGKHSUHD-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 367.38, ALogP 2.6, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)cc1
InChIKey: SPSKHDONTUOSKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.99, ALogP 2.17, HBA 6, HBD 0, PSA 79.39, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCCOc2cc(C)ccc2C(C)C)cc(OC)c1OC
InChIKey: LPDJALNJCBVSCB-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 387.48, ALogP 3.95, HBA 5, HBD 1, PSA 66.02, QED 0.66
Compound (SMILES): Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: ZSHCLQJTSSSARQ-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 421.53, ALogP 5.89, HBA 5, HBD 1, PSA 70.29, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C23CC2(C(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C3)cc1
InChIKey: NDNWTFXUTFHCEG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.54, ALogP 5.76, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(N2CCC3(CC2)OCCO3)c2nonc12
InChIKey: UGCGKDBVRZGHFY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.35, ALogP 0.88, HBA 10, HBD 2, PSA 136.02, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1OC
InChIKey: DWJXTZHTHXULTA-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 329.31, ALogP 2.91, HBA 7, HBD 1, PSA 99.62, QED 0.77
Compound (SMILES): C/C=C/c1ccc(OCCCCNCc2ccco2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YGRTYFHEMXDJDS-CDQVLDCRSA-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 315.41, ALogP 4.27, HBA 4, HBD 1, PSA 43.63, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1
InChIKey: SLADHNDVHKCEFU-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 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CNC(=O)N1CCN(C(=O)NC)CC1
InChIKey: NOZDEWMEJBGAKZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.24, ALogP -0.72, HBA 2, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FALJHYMLTKUNGE-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 428.5, ALogP 2.46, HBA 7, HBD 0, PSA 85.91, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YQWAJVATCVZWSS-NFBKMPQASA-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 548.05, ALogP 6.12, HBA 6, HBD 1, PSA 80.12, QED 0.29
Compound (SMILES): CCc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1
InChIKey: GWAYDLSQKDWOGU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.63, ALogP 4.84, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1
InChIKey: AFHPWODMQGXJFV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.33, ALogP 1.39, HBA 6, HBD 1, PSA 74.22, QED 0.85
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2nccnc2c1
InChIKey: ASTVVEAVFHNUSH-ONEGZZNKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.22, ALogP 1.21, HBA 4, HBD 2, PSA 92.18, QED 0.79
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: VSLXTEWLHTXWQV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.3, ALogP 4.47, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: BUCOFPLQJZFKOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.28, ALogP 2.81, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIKey: TZNPQGWBXPPFNV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.5, ALogP 3.3, HBA 8, HBD 1, PSA 95.34, QED 0.41
Compound (SMILES): CCC1ON(C(C)C)C2c3nc4ccccc4n3CC12
InChIKey: VVNHNVPAMXLJOR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.36, ALogP 3.14, HBA 4, HBD 0, PSA 30.29, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cn1
InChIKey: QPMRBHKRPFKUIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 1.91, HBA 8, HBD 2, PSA 106.34, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIKey: NTGQFHCHAWQBQW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.45, ALogP 1.47, HBA 6, HBD 1, PSA 93.53, QED 0.85
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GJVAQJXAVRUOQT-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 534.64, ALogP 3.49, HBA 5, HBD 2, PSA 115.89, QED 0.46
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2ccc(Br)cc2)cc(OC)c1OC
InChIKey: UVBWPRXXJKRCLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.3, ALogP 4.01, HBA 7, HBD 1, PSA 58.4, QED 0.63
Compound (SMILES): CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1.O=C(O)C(=O)O
InChIKey: OCSSJNFHFWIGJB-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 351.47, ALogP 1.8, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2c(C)ccc21.[Br-]
InChIKey: CUDODGHEYVNTNS-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.41, ALogP 3.21, HBA 2, HBD 0, PSA 25.01, QED 0.63
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C)n1
InChIKey: UXOURNRCZOQONH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.42, ALogP 1.58, HBA 10, HBD 2, PSA 120.32, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1
InChIKey: NKRDQTJLILLQRY-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 394.35, ALogP 3.2, HBA 5, HBD 1, PSA 71.36, QED 0.86
Compound (SMILES): COC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C
InChIKey: JTOVNYSEYGCFRK-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 274.32, ALogP 0.8, HBA 6, HBD 0, PSA 69.46, QED 0.74
Compound (SMILES): COc1ccc2c(c1)cc(CNc1ccc(OC)c(OC)c1)c(=O)n2CC(=O)Nc1ccccc1C
InChIKey: KVLFNWQTIPYYIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.56, ALogP 4.59, HBA 7, HBD 2, PSA 90.82, QED 0.36
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC
InChIKey: ULIGHJUTGRUJAK-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 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1cccs1
InChIKey: LRRXSJOFELCMRT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.46, ALogP 3.46, HBA 6, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)n1
InChIKey: UUJYHBSJIHQNEH-HWKANZROSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.31, ALogP 3.03, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): COc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1
InChIKey: OMHXOARBWUURCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 3.35, HBA 5, HBD 2, PSA 72.06, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c(OC)c1
InChIKey: ITMREHFWGWPHTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.57, ALogP 4.25, HBA 8, HBD 1, PSA 82.45, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc(O)nc1C.Cl
InChIKey: UDMQDYQSAQEVTL-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 182.18, ALogP 0.67, HBA 5, HBD 1, PSA 72.31, QED 0.68
Compound (SMILES): O=C(CNc1ccccc1)NNC1=NCCC1
InChIKey: XTNZCJYQMATSAZ-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 232.29, ALogP 0.91, HBA 4, HBD 3, PSA 65.52, QED 0.68
Compound (SMILES): CC(C)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: QFZDFYNGWHOVTP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.77, ALogP 2.55, HBA 4, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): COc1cc(-n2nnnc2SC)c(OC)cc1Cl
InChIKey: MLUMFCVPBMHUEY-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.74, ALogP 2.05, HBA 7, HBD 0, PSA 62.06, QED 0.8
Compound (SMILES): CC(=O)N1CCN(C(=O)COc2ccccc2C(=O)Nc2ccccc2)CC1
InChIKey: CNMTVJOQASWBJD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 2.01, HBA 4, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): CCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1
InChIKey: PNCLBVVAKLFMRH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.37, ALogP 2.35, HBA 7, HBD 1, PSA 103.8, QED 0.82
Compound (SMILES): CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1
InChIKey: UOSBKQGYONISLU-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 445.56, ALogP 4.45, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)cc1
InChIKey: NTOOYOYOYFKTIH-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 401.81, ALogP 3.02, HBA 7, HBD 1, PSA 103.55, QED 0.61
Compound (SMILES): O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCc2ccccc21
InChIKey: VMMFCQPGOLBILX-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 379.46, ALogP 4.35, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): O=c1ccn(-c2ccccc2)[nH]1
InChIKey: MKMDCEXRIPLNGJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 160.18, ALogP 1.17, HBA 2, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(OC(F)F)cc2)C(C)C)cc1
InChIKey: VSKJMXVEIMUIPE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.8, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): Fc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1
InChIKey: ATKFQPJQNPDUPH-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 374.46, ALogP 4.54, HBA 3, HBD 1, PSA 36.85, QED 0.56
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: HSJCLUDQCDKMOW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.44, ALogP 5.45, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc(N)nc(N)n2)cc1
InChIKey: FCDAGJPZMQQGGM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.29, ALogP 1.03, HBA 6, HBD 2, PSA 99.94, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: GMOXWRNLGTXKHN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.46, ALogP 3.95, HBA 6, HBD 1, PSA 65.38, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1cc(C2CC2)nn1-c1ccccc1
InChIKey: AYXLTKNGRHZVGY-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 309.41, ALogP 3.81, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)NCC1CCCO1
InChIKey: IOMHPQPJPZJZHI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 369.45, ALogP 2.2, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc2nsnc12
InChIKey: NZHCIBGJINLBQA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: ANNBLPMBHNUPDK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.45, ALogP 4.18, HBA 5, HBD 2, PSA 80.95, QED 0.53
Compound (SMILES): CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1
InChIKey: XMBWMCVSJJIICZ-NRFANRHFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.54, ALogP 5.55, HBA 3, HBD 1, PSA 27.63, QED 0.7
Compound (SMILES): CCC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccco1
InChIKey: CVOQWNSBXBOAPA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.41, ALogP 3.08, HBA 6, HBD 1, PSA 73.47, QED 0.7
Compound (SMILES): COCCNc1nnc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)s1
InChIKey: NPCOOMBSTRDZSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 466.59, ALogP 4.18, HBA 9, HBD 2, PSA 93.96, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: IDMAYYUSJVLGBC-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 415.58, ALogP 5.17, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIKey: RMLWMIFCPNWELL-LFIBNONCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.51, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1
InChIKey: AHJHRBOTDGSVSL-BJKOFHAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.63, ALogP 5.4, HBA 3, HBD 3, PSA 36.09, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UWYNGJTYLRVULU-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 447.72, ALogP 5.07, HBA 3, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): CCOc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: QFPVPSVXDPDUOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.38, ALogP 3.9, HBA 4, HBD 0, PSA 48.3, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1oc(C)nc1C
InChIKey: QDTHQOSTOYYFHN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.71, ALogP 3.21, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ZKWNOZIFVDDCHO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 6895 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.45, ALogP 4.57, HBA 4, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(C(=O)CN(c3cc(C)cc(C)c3)S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIKey: NVIAWYHGYPKGKU-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 512.63, ALogP 3.46, HBA 7, HBD 0, PSA 96.19, QED 0.48
Compound (SMILES): COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C2CC(=O)N(c3ccccc3)C2=O)cc1OC
InChIKey: IHGRDDAMHPPGJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.57, ALogP 4, HBA 7, HBD 0, PSA 77.54, QED 0.45
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2)cc1Cl
InChIKey: IRUNHOGJRPZECO-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 306.82, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(C)cc4)C3)sc2c1
InChIKey: JHQSDRWALJHEOF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.58, ALogP 4.58, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)cc1
InChIKey: KKOXXKHZBQIPJF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccc(C)c4)nc4ccccc4n23)cc1
InChIKey: XJDDVUWRGSKVDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 476.54, ALogP 4.69, HBA 7, HBD 0, PSA 70.53, QED 0.37