lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: GNQPUMLOPMZMFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.99, ALogP 4.49, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: YOTGUBMIVSMJKC-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 315.42, ALogP 3.19, HBA 5, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RCOKBEURIJNQKG-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 413.81, ALogP 4.11, HBA 7, HBD 0, PSA 87.86, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(OC)cc1
InChIKey: MBBXYEPIGVZHCE-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 416.46, ALogP 2.58, HBA 8, HBD 0, PSA 94.5, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)o1
InChIKey: IBJOXTYIUAUWKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP 3.27, HBA 5, HBD 1, PSA 81.01, QED 0.81
Compound (SMILES): Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIKey: JBCYGVPTPDCNBG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.19, ALogP 2.95, HBA 4, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIKey: QPLJTZAKSXGXRZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.42, ALogP 2.93, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cc(OCCCC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)ccc1Cl
InChIKey: IPTVFJDTJWLJDV-UYRXBGFRSA-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 459.96, ALogP 4.06, HBA 6, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): CCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: FZZPPNDZDASHOG-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 321.42, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cccnc12
InChIKey: GDDHEFDRFQSXFK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.44, ALogP 3.1, HBA 6, HBD 1, PSA 77.11, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: LZCHHXOIDKQXJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.84, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): N#Cc1c(O)nc(-c2ccco2)c2c1CCCC2
InChIKey: RLIFBXXCDPXVTL-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 240.26, ALogP 2.8, HBA 4, HBD 1, PSA 70.05, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1
InChIKey: RVMYNLFGNQOCMX-LFIBNONCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.46, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCCC#N)n2C2CCCC2)cc1
InChIKey: BRJHWFYMRHVVEW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.52, ALogP 5.36, HBA 5, HBD 0, PSA 54.5, QED 0.54
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3
InChIKey: CMRUEJARHUJPGR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.36, HBA 9, HBD 1, PSA 98.42, QED 0.46
Compound (SMILES): N#Cc1cc(C(=O)c2ccccc2O)cn(-c2nccs2)c1=O
InChIKey: ZFTRCKXDSNNHLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.33, ALogP 2.1, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CCCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: SDUFNQLUEPNXKB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.61, ALogP 5.07, HBA 7, HBD 1, PSA 80.91, QED 0.3
Compound (SMILES): CN(C)/C=C/C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CNGBILRLACOBKO-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.23, ALogP 1.85, HBA 4, HBD 0, PSA 63.45, QED 0.34
Compound (SMILES): Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: MYNKYKFAAVZKFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.88, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1Cl
InChIKey: ILQVFUKWRUSVKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.72, ALogP 3.74, HBA 2, HBD 1, PSA 42.09, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: PEEFUIRDRGRJSG-INIZCTEOSA-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 473.55, ALogP 2.27, HBA 6, HBD 2, PSA 114.04, QED 0.67
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C
InChIKey: FGHQJHHABHZJAJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.39, ALogP 3.57, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): NNC(=O)c1nn(-c2ccccc2)cc1O
InChIKey: CCQUGXAZKAPLKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.22, ALogP 0.18, HBA 5, HBD 3, PSA 93.17, QED 0.38
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: UWKFXMULYPFETC-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 498.61, ALogP 2.14, HBA 9, HBD 1, PSA 94.92, QED 0.26
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1cccc(Br)c1
InChIKey: GVYXRCAFHSOYCC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.18, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Br)cc1
InChIKey: LZZLUTHZLPINEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.34, ALogP 3.75, HBA 8, HBD 0, PSA 78.49, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1
InChIKey: RKNXSRZNFGBGMM-UDWIEESQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462.48, ALogP 4.63, HBA 6, HBD 2, PSA 116.92, QED 0.51
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CCC(C)=NO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: DGDRGFZSXJAFLE-DPHPUKFVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 755.77, ALogP 3.94, HBA 16, HBD 0, PSA 190.01, QED 0.08
Compound (SMILES): Cc1occc1-c1nc(-c2ccncc2)no1
InChIKey: ZEMIGSGWYISPKG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.22, ALogP 2.7, HBA 5, HBD 0, PSA 64.95, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RXEOOKWGGUSHKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.37, ALogP 2.95, HBA 5, HBD 0, PSA 94.35, QED 0.46
Compound (SMILES): Cc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCc2ccccc2-3)c(C)c1.[Br-]
InChIKey: MWAVYZYZJBLCAU-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.47, ALogP 5.14, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIKey: SLSWTOBWTIMVKK-VMPITWQZSA-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 409.52, ALogP 1.45, HBA 6, HBD 5, PSA 137.17, QED 0.22
Compound (SMILES): O=C(O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: IMDNLTIPPDPPCJ-YVLHZVERSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.41, ALogP 3.97, HBA 5, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: ZNRLYGWSTRSOLN-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 482.61, ALogP 2.33, HBA 8, HBD 1, PSA 85.69, QED 0.27
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21
InChIKey: ILBQVXOEHJKWHN-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 322.32, ALogP 2.07, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): CCOc1cc(/C=C2\SC(=N)N(c3nonc3N)C2=O)ccc1OCCN1CCOCC1
InChIKey: GHNKMKWEKXBOFY-JVHNBCIUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.52, ALogP 1.82, HBA 11, HBD 2, PSA 140.03, QED 0.56
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3)c(OC)c2)cc1
InChIKey: GCICNIFHNOZQPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.48, ALogP 3.54, HBA 6, HBD 2, PSA 106.62, QED 0.57
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc(OC)c1OC
InChIKey: XSOJSWOJCVCGQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.48, ALogP 2.23, HBA 10, HBD 0, PSA 106.06, QED 0.36
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(OC)c1OC
InChIKey: QXJLEZHDRYBRPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.45, ALogP 3.57, HBA 11, HBD 2, PSA 137.28, QED 0.24
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)OCCO4)sc2c1.Cl
InChIKey: QGWQVCSLSKFFEH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.55, ALogP 4.23, HBA 6, HBD 0, PSA 54.9, QED 0.57
Compound (SMILES): C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)o2)c(OC)c1
InChIKey: LZQGEFIFTGUGOD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 420.47, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.49
Compound (SMILES): N#CC(C#N)=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21
InChIKey: PILCGZCFXRDLSJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.41, ALogP 0.81, HBA 6, HBD 2, PSA 167.9, QED 0.62
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4ccncc4)c32)cc([N+](=O)[O-])c1O
InChIKey: CKSPWZPAXMIEMS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.39, ALogP 2.7, HBA 9, HBD 3, PSA 173.21, QED 0.41
Compound (SMILES): Nc1ccc2ncccc2c1N
InChIKey: NQVVFKIVIFJKLA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 159.19, ALogP 1.4, HBA 3, HBD 2, PSA 64.93, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2
InChIKey: VBQCZZTXBGVUNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.39, ALogP 2.33, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)NCc3cccs3)nc12
InChIKey: YKQOKTLRDVWYNB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.47, ALogP 3.88, HBA 5, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCCN(Cc2ccc(F)cc2)C1
InChIKey: QYDJBFWYHJOIEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.92, ALogP 4.87, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: DRXDZLLFMAQSLE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  7620 nM (pChEMBL 5.118000030517578)
Descriptors: MW 341.44, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1
InChIKey: KFHNWZAHXVOPRQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.32, ALogP 2.31, HBA 5, HBD 2, PSA 103.79, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1
InChIKey: NYNCEPBHHBFHEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489, ALogP 4.02, HBA 6, HBD 1, PSA 95.75, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c2ccccc2n1
InChIKey: NHQSEMBQYAMMIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 5.24, HBA 4, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1
InChIKey: MUSDKGOTOVMEHM-QOAJVQELSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 523.6, ALogP 3.33, HBA 11, HBD 1, PSA 134.6, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: WWXYMIPQPXOWRH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94088 nM (pChEMBL 4.026000022888184)
Descriptors: MW 365.39, ALogP 3.41, HBA 4, HBD 4, PSA 99.69, QED 0.53
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: BXSFJQWVBAZTMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.59, ALogP 3.99, HBA 7, HBD 2, PSA 98.14, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)cc1)c1nccn12
InChIKey: UYMZHMLAYWPWIC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.34, ALogP 3.87, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCO2
InChIKey: ACAWTTZRNVKZPZ-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 309.33, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): CCc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: ZKYIZYXZIIAICY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.39, ALogP 4.69, HBA 5, HBD 0, PSA 77.9, QED 0.39
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3ccncc3)c(O)nc12
InChIKey: UIIYUPPDWRPNCQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.41, ALogP 4.08, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: ZAWOBFAEHBELNW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 2.63, HBA 8, HBD 3, PSA 141.95, QED 0.49
Compound (SMILES): CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1
InChIKey: UVONKHXLLMIBGD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1601.44 nM (pChEMBL 5.795000076293945)
Descriptors: MW 415.54, ALogP 4.62, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: GFWJFUAUJKMTEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.31, ALogP 2.14, HBA 5, HBD 0, PSA 69.28, QED 0.72
Compound (SMILES): CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: IZEBNQYWTYVWLB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.35, ALogP 2.82, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCOCc1c(C(=O)NC2=C(C(=O)OCC)C(CC)=Nc3ccccc3N2)oc2ccccc12
InChIKey: ALBGZIDOKVEHKC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.52, ALogP 5.08, HBA 7, HBD 2, PSA 102.16, QED 0.45
Compound (SMILES): NNC(=O)c1cc(-c2ccc(N)cc2)nc2ccc(Br)cc12
InChIKey: ADOVMKXWNWCKIX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.21, ALogP 2.85, HBA 4, HBD 3, PSA 94.03, QED 0.28
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIKey: JPDQZAMQLNEPLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.47, ALogP 2.34, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccc(F)cc1
InChIKey: NTQGEZJOMVFLMK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.49, ALogP 5.47, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: XMYRNOBSKJPAFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.35, ALogP 2.09, HBA 6, HBD 1, PSA 81.18, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
InChIKey: COLPEPUIHDKUNM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 3.9, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): CCCCCCSc1nsc(NC(C)=O)n1
InChIKey: HJAMEJFVWZULLF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.4, ALogP 3.17, HBA 5, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccco2)c1C
InChIKey: KJNSYIJUFMQZSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 3.17, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: BKXBPDYEGUNCRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.51, ALogP 2.27, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KBERZXIVNFGCHJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11957 nM (pChEMBL 4.921999931335449)
Descriptors: MW 391.41, ALogP 1.87, HBA 6, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: SHZKKQCJIMGABE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.48, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): Cn1nc(NC(=O)C(F)(F)F)c2ncc(-c3ccc(Cl)cc3)nc21
InChIKey: UWAQKWINEYOBDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.71, ALogP 3.18, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: YHDRLXIFSCDXAE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.78, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)NC(=O)NCc1ccco1
InChIKey: UTVMHCKGKVDOOL-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 313.36, ALogP 2.06, HBA 4, HBD 2, PSA 74.58, QED 0.91
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(Br)c2ccccc12
InChIKey: GBZVAFHGNJOCMQ-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 322.2, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1CSc1nsc(/C=C/N(C)C)c1C#N
InChIKey: INTYVQYOLVFKDX-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 359.48, ALogP 3.63, HBA 7, HBD 0, PSA 66.22, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1
InChIKey: IDHGEPCDBZJWTM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.86, ALogP 4.54, HBA 2, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): COc1cccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)c1
InChIKey: QRHWBNDQGIHIGO-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.43, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)CCC2
InChIKey: TVHHNFFWBDXLLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.45, ALogP 2.44, HBA 3, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=S(=O)(/C(=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-XSFVSMFZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1.O=C(O)C(=O)O
InChIKey: YYYDKSZISGDHJO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.48, ALogP 4.8, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C)ccc1C
InChIKey: VYIDVPHOMWRATL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.37, ALogP 2.89, HBA 5, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): C/[N+]([O-])=C1\Cc2ccccc2C1=O
InChIKey: RNLIIFJCSRVMAO-LUAWRHEFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 175.19, ALogP 1.01, HBA 2, HBD 0, PSA 43.14, QED 0.34
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)CCC2CCCCC2)cc1
InChIKey: JXSLCOKYDDWWPE-NSOVKSMOSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.7, ALogP 4.68, HBA 5, HBD 1, PSA 57.17, QED 0.48
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: AEWGPQMCYWKKAB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.43, ALogP 3.81, HBA 5, HBD 0, PSA 89.75, QED 0.58
Compound (SMILES): O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: LDPNMAIEXWXDEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.49, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3cccc(OC)c3OC)c2cc1OC.Cl
InChIKey: SUPQCSULECJYRD-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 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): O=C1C2CSCN2c2ccc(C(F)(F)F)cc2N1Cc1cccc(F)c1
InChIKey: JOELMWWFAVZBNM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.73