lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1/C(=C\C(=O)c2cncc(Br)c2)C(C)(C)c2ccccc21
InChIKey: WZUHUXBSVHVWKK-MFOYZWKCSA-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 357.25, ALogP 4.34, HBA 3, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): CCOC(=O)C(CC)(CCC(=O)O)c1csc(N)n1
InChIKey: WKUDDFASHAJETJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.35, ALogP 1.8, HBA 6, HBD 2, PSA 102.51, QED 0.74
Compound (SMILES): COc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: FBUGFMMNAPVTGX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.6, ALogP 3.55, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1CCCO
InChIKey: WEEOENRUEASLAA-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 189.26, ALogP 2.4, HBA 1, HBD 2, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C)c(C)n1
InChIKey: XFMGYJMLWYDEQY-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 349.37, ALogP 2.14, HBA 8, HBD 1, PSA 120.14, QED 0.48
Compound (SMILES): CCOC(=O)N1CCc2c(sc3ncnc(O)c23)C1
InChIKey: UMHJGGWSNGIQLO-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 279.32, ALogP 1.91, HBA 6, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IYAYRFZLEPKOJW-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 382.4, ALogP 3.36, HBA 5, HBD 3, PSA 116.59, QED 0.56
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C
InChIKey: KQJHXCOUIPHCRV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.49, ALogP 3.9, HBA 6, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: RCLVMXFRPRHIAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.37, ALogP 3.56, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1
InChIKey: CKIUSQPTSWLTGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.54, ALogP 5.44, HBA 5, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
InChIKey: SLUCLDMBSGIFHY-WJDWOHSUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): N#CC(C(=O)Nc1ccccc1)=C1CCCCC1
InChIKey: NMTYYPKUZCOLFB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.31, ALogP 3.41, HBA 2, HBD 1, PSA 52.89, QED 0.64
Compound (SMILES): Cn1c(CNC(=O)CSc2nnc(-c3ccccc3)[nH]2)nc2ccccc21
InChIKey: QMHMZJNLWWKIKV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.46, ALogP 2.77, HBA 6, HBD 2, PSA 88.49, QED 0.5
Compound (SMILES): COC1CC2CCC(C)[C@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC(C)/C=C\C=C/C=C\1C
InChIKey: QFJCIRLUMZQUOT-YHTQGCQCSA-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 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIKey: BDYMFWUYTSNJLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.45, ALogP 3.65, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3nc(C)c[nH]3)no2)cc1
InChIKey: OSPAGLLCPZLIGV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.39, ALogP 2.76, HBA 6, HBD 1, PSA 101.32, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2)nn1
InChIKey: UNSXXPMXJXDSCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.42, ALogP 3.17, HBA 7, HBD 1, PSA 124.32, QED 0.5
Compound (SMILES): O=C(O)COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21
InChIKey: DUIXFEGMIVJRMF-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.16, ALogP 3.52, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): Cc1c(C(=O)c2no[n+]([O-])c2C(=O)c2cnn(C)c2C)cnn1C
InChIKey: DOHFCELXUGKQMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.3, ALogP -0.15, HBA 9, HBD 0, PSA 122.75, QED 0.48
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1
InChIKey: DMAOOBMCJLXTSH-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 382.51, ALogP 2.2, HBA 6, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): O=[As](O)(c1ccccc1)c1ccc(O)cc1
InChIKey: KDOZRXVAUNLEMJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 278.14
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nnc(-c4ccccc4)o3)nn12
InChIKey: VTYRSXDDIDGVJF-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 321.3, ALogP 1.74, HBA 8, HBD 1, PSA 111.1, QED 0.61
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccncc1
InChIKey: SKVYQQGGXSNAQW-GVEAZFNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.45, ALogP 3.18, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): N#Cc1cc(Cl)c(N2CCOCC2)cc1C#N
InChIKey: VPWNQSVHOJKQAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.69, ALogP 1.92, HBA 4, HBD 0, PSA 60.05, QED 0.76
Compound (SMILES): COc1ccc(C(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NUFVDXGHFPLDKE-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 346.38, ALogP 4.48, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COc1ccc(OCC(=O)NCCCn2ccnc2)cc1.Cl
InChIKey: NMNLYQZZLOQNBO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.34, ALogP 1.48, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1CCCCNc2c(F)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1
InChIKey: ZMBUHKATSDSLDK-KKUMJFAQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 554.49, ALogP -0.78, HBA 9, HBD 7, PSA 260.16, QED 0.16
Compound (SMILES): CCCc1cc(O)n2nc(NCc3cccs3)nc2n1
InChIKey: UJPDSOXNCCGZEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 2.46, HBA 7, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: JMYSLURJHBHAHM-PGMHBOJBSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.46, ALogP 3.27, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CNCCc1ccccn1.Cl.Cl
InChIKey: XVDFMHARQUBJRE-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 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: BXTQLHNATRRNIF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.51, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(COc3ccc(C)nc3)on2)C1
InChIKey: VNCUVWPWEAQHPX-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 373.41, ALogP 2.37, HBA 7, HBD 0, PSA 94.76, QED 0.72
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: OOWPMRNPEHSELQ-WJDWOHSUSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2641 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.94, ALogP 4.27, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: JKDYARDQOBEQKD-YANBTOMASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 608.78, ALogP 4.63, HBA 10, HBD 1, PSA 145.19, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIKey: ZMTQKGYVJIDJGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.4, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIKey: PZMPQJYYQCUALP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.35, ALogP 1.75, HBA 5, HBD 5, PSA 137.17, QED 0.27
Compound (SMILES): COc1ccc2cnn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1OC
InChIKey: QXHCJFGJONZHCS-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 366.3, ALogP 3.3, HBA 6, HBD 0, PSA 62.58, QED 0.71
Compound (SMILES): COc1ccc(Cn2nnnc2C(C(C)C)N2CCc3ccccc32)cc1
InChIKey: QGRIWVZFWPEALM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.47, ALogP 3.49, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): c1ccc(CCNCCCOc2cccc3ccccc23)cc1
InChIKey: KFGUBVRIRRHYLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 305.42, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZBDXOXRGSAYHNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.47, ALogP 3.82, HBA 7, HBD 0, PSA 123.89, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIKey: NZNOMCAXYCFZRC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: HCNNGNFXRJMRQN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 299.26, ALogP 3.37, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIKey: SCOPOHGXBHMNOC-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.53, ALogP 3.54, HBA 8, HBD 0, PSA 74.83, QED 0.44
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: ZIOBIMXRJTUPLD-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 542.46, ALogP 3.63, HBA 5, HBD 1, PSA 86.79, QED 0.46
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NCC1CCCO1
InChIKey: MFDNJQAWWSCLEL-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 402.45, ALogP 1.89, HBA 7, HBD 1, PSA 78.15, QED 0.67
Compound (SMILES): O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1
InChIKey: IFALSHIZRKGWLP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.01, ALogP 4.05, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: PNRVFMCIFSAMPZ-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 377.46, ALogP 2.85, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(C#N)c3)c2)on1
InChIKey: QYMOWZDALIUNHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.4, ALogP 3.63, HBA 5, HBD 1, PSA 95.99, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)CC1
InChIKey: XBABLFRUKSAOAW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 0.93, HBA 8, HBD 0, PSA 107.28, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C
InChIKey: BZGDLNJWQCXTOE-MOSHPQCFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 4.65, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): CN(CC(=O)NC(c1ccccc1)c1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: IEMQWGJKYNVGQR-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 412.49, ALogP 3.67, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: FRUDEVOUVZSFAH-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 442.92, ALogP 3.88, HBA 4, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): COc1ccc(Oc2ccc(N/C=C3/CCCC3=O)cc2)cc1
InChIKey: FDEKAHRUVFUIMH-YPKPFQOOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 4.54, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CC12CCC(C(=O)n3c1nc1ccccc13)C2(C)C
InChIKey: KJGIYMUICIHMEL-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 254.33, ALogP 3.38, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(CCNC(=O)C(=O)Nc3c(C)cccc3C)cs2)cc1
InChIKey: MSLCPDNTUOHEDX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.51, ALogP 4.03, HBA 4, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1ccccc1
InChIKey: TUWPIHZQSUQKOI-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 367.45, ALogP 2.16, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CN(c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O
InChIKey: JBKFUAQXAUKTKI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.24, HBA 5, HBD 1, PSA 109.62, QED 0.66
Compound (SMILES): CCOC(=O)C(C(C)=O)=C1SC2CS(=O)(=O)CC2S1
InChIKey: VWGSDBZZSMXQEZ-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 322.43, ALogP 1, HBA 7, HBD 0, PSA 77.51, QED 0.33
Compound (SMILES): COc1ccc(CC(C)NCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: JBDNRLFNOXESPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.51, ALogP 5.44, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: CJZVWJUNNJTTOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.66, ALogP 4.99, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): CCCOP(=O)(O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].Cc1ccc(N)cc1
InChIKey: VVRHGOVQDQWLCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.32
Compound (SMILES): O=C(Nc1ccccc1)N1CCSCC1
InChIKey: KEZCCMZQRAUQIU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.31, ALogP 2.27, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCN(CC)C(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIKey: XDXYRVBSZIHPPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.41, ALogP 1.53, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: XFXWYSGIQALCQZ-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 384.43, ALogP 2.43, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1
InChIKey: WRGKPHUICCMMAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.38, ALogP 1.92, HBA 7, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccc(Cl)s2)o1
InChIKey: KXHZJFLJENXRHA-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 335.77, ALogP 3.47, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c(C)c1
InChIKey: MLBJLSZKKAXPTE-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 311.4, ALogP 2.24, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): CCCCn1c(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: XQCCJVGGZQFWTD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.79, ALogP 2.54, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(Cl)c(Cl)c2)=C(C(C)=O)S3)cc1
InChIKey: SFZCFVXTCUENFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 475.36, ALogP 4.81, HBA 7, HBD 0, PSA 77.32, QED 0.54
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: CSBIIVPTPGDRIX-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 344.42, ALogP 2.79, HBA 8, HBD 1, PSA 112.79, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O
InChIKey: MISCNZVMUHLRDQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.74, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1Cl
InChIKey: YQNVTWRFEXZXPQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.14, ALogP 3.88, HBA 3, HBD 0, PSA 46.67, QED 0.59
Compound (SMILES): CCCN(C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12)c1ccc(CC)cc1
InChIKey: MBYYKHCMHUHMOU-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 408.5, ALogP 4.17, HBA 5, HBD 0, PSA 60.77, QED 0.59
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1
InChIKey: HXEUQGOKNYEZTG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 73.06, QED 0.32
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4Cl)C3)sc2n1
InChIKey: XBRYGMXSQGRYJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.92, ALogP 2.65, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3coc4ccc(C)cc34)CC2)cc1
InChIKey: PBIHDPGHMDNWFT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.45, ALogP 3.64, HBA 4, HBD 0, PSA 45.92, QED 0.71
Compound (SMILES): COc1ccc(CCn2nnc(-c3ccc(NC(C)=O)c(Cl)c3)n2)cc1
InChIKey: WNWXZTLFNLJCJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.83, ALogP 3.2, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: KVYJZFCTFZNOHA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.44, ALogP 3.42, HBA 6, HBD 2, PSA 110.53, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C)ccc3n2)cc1
InChIKey: PIYPHXAZHGDCAI-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 376.46, ALogP 4.13, HBA 4, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): CC12CCC(C(=O)N(c3ccc(Cl)cc3)C1=O)C2(C)C
InChIKey: BNGNZTGCDXEUGM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.78, ALogP 3.66, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1
InChIKey: WNKMXLKJTWDUMZ-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 298.4, ALogP 3.51, HBA 6, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): Cn1nnc(NC(=O)CSc2nc[nH]n2)n1
InChIKey: CJFGBXMXPYURQX-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. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 240.25, ALogP -0.94, HBA 8, HBD 2, PSA 114.27, QED 0.66
Compound (SMILES): CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1C
InChIKey: PCDJOTPRYJFJOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 42090 nM (pChEMBL 4.380000114440918)
Descriptors: MW 265.31, ALogP 3.12, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1cc(Cl)cc(C(=O)O)c1OCC(=O)O
InChIKey: FSBSHZFWBIJTEA-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 260.63, ALogP 1.51, HBA 4, HBD 2, PSA 93.06, QED 0.83
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2NC1(C)C
InChIKey: AJZPQEJUQVWTMK-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 577.7, ALogP 4.3, HBA 12, HBD 1, PSA 117.23, QED 0.41
Compound (SMILES): Cc1ccn2c(CNCC3OCCc4ccccc43)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: OZNRBUQKSDONLU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 432.57, ALogP 4.06, HBA 5, HBD 1, PSA 58.87, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc3nc4cc(C(N)=O)ccc4c(=O)n23)cc1
InChIKey: BQHMKUHKKQPGKA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.39, ALogP 2.98, HBA 5, HBD 1, PSA 77.46, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCC(c2nc3cc(C)ccc3[nH]2)CC1
InChIKey: OHTQDJDDVMPIJI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 3.38, HBA 6, HBD 1, PSA 75.52, QED 0.75
Compound (SMILES): COc1cc(NC(=O)CC(c2ccc(C)cc2)N2Cc3ccccc3C2=O)cc(OC)c1
InChIKey: FXJGSNNVFDHFEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.5, ALogP 4.74, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): Cc1c(C(c2ccc(Br)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: GDNYJRREGQZZHQ-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 543.47, ALogP 5.22, HBA 6, HBD 0, PSA 53.86, QED 0.31