lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nnc(-c2cccc(N(C)C)c2)s1
InChIKey: ZFBFXUMZDWANJB-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 234.33, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YXUWZBOASXLGTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.44, ALogP 1.48, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CC(=O)c1cc2c(cc1N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2
InChIKey: TWTOSHQUQJNBIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.36, ALogP 4.44, HBA 6, HBD 1, PSA 94.06, QED 0.32
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4ccccn4)s3)cn2c1
InChIKey: ASIDWQRBJZUTNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.38, ALogP 4.43, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)CC(c3ccc(Cl)cc3)CC2=N1
InChIKey: HOAKAIQPXAXYJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.86, ALogP 5.46, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): CC(C)c1ccc(CNc2ncccn2)cc1.O=C(O)C(=O)O
InChIKey: JPONRKCFJICSBO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.31, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: QIPHDQIQTBKYLF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.81, ALogP 4.48, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CN1C(=O)C(=C2CC(c3ccc(Cl)cc3)NN2)C(=O)N(C)C1=O
InChIKey: DCUZLMUDNWZWNW-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.76, ALogP 1.18, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): COCCN=C(S)Nc1ccc([N+](=O)[O-])cc1C
InChIKey: QZBQBCNBLPFBTN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 269.33, ALogP 2.25, HBA 4, HBD 2, PSA 76.76, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C)cc3)cc2)CC1
InChIKey: WHSMJXZOCVNHPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.44, ALogP 3.28, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(C)c(Br)c1
InChIKey: NDWDLUKARRMASE-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 353.29, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1csnn1
InChIKey: SGOSSUVDJFJWKC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 332.33, ALogP 2.68, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIKey: RTMPGTFARXUPKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.31, ALogP 0.91, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccccc3)CC2)cc1
InChIKey: GHAVFMKTIBQKIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.56, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(CN1CCN(CCO)CC1)c(O)c1ccccc12
InChIKey: BWBOHXRTCMDHDI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.49, ALogP 2.89, HBA 7, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): Sc1nc(COc2ccccc2)nc2ccccc12
InChIKey: TZOMPXUDVNAVPY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.34, ALogP 3.5, HBA 4, HBD 1, PSA 35.01, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: SQJIQUBOKHTGAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.52, ALogP 0.91, HBA 9, HBD 0, PSA 74.29, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: LGCFWGTVYCAQDI-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 479.56, ALogP 3.26, HBA 8, HBD 0, PSA 116.49, QED 0.55
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)c(C)c1
InChIKey: ULLRVEMBHHDARC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 340.81, ALogP 3.42, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Clc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIKey: CBXALSNVJWVFMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIKey: FDCCMUKSOCWHDA-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 453.55, ALogP 4.44, HBA 6, HBD 0, PSA 71.45, QED 0.44
Compound (SMILES): Cc1cc(N2CCCC2)c(F)cc1/C=C\[N+](=O)[O-]
InChIKey: CTHWWNOHSNCVQW-DAXSKMNVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.27, ALogP 2.98, HBA 3, HBD 0, PSA 46.38, QED 0.61
Compound (SMILES): CCn1c(/C=C2\C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O
InChIKey: ZNQHVVWVCLWIKI-LGMDPLHJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.71, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1CC
InChIKey: OICGZWLPKLHAQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 3.5, HBA 4, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1
InChIKey: NJRVLHZCELMEAH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.31, ALogP 3.47, HBA 3, HBD 2, PSA 66.09, QED 0.75
Compound (SMILES): COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: IBLBYMOMDRCDFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.5, ALogP 3.85, HBA 5, HBD 2, PSA 85.89, QED 0.54
Compound (SMILES): Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: CTKZTWNBAHUHSD-LSCVHKIXSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.43, ALogP 4.43, HBA 5, HBD 3, PSA 132, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC
InChIKey: AJCIAZYERIEJDY-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 434.51, ALogP 2.76, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F
InChIKey: WTICICLYJYFKSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.35, ALogP 4.91, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccsc1
InChIKey: JCAVTXHQMGZXCV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.37, ALogP 2.78, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2
InChIKey: YPPNEVCIYYSJIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.5, ALogP 2.02, HBA 9, HBD 3, PSA 142.06, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: DYGIFBZMIRJBQJ-FOCLMDBBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.52, ALogP 3.9, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): c1ccc2c(C3=NN=C(NC4CCCCC4)SC3)c[nH]c2c1
InChIKey: IQWGIMHBVXZEGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.44, ALogP 3.9, HBA 4, HBD 2, PSA 52.54, QED 0.88
Compound (SMILES): O=C(CCc1nnc(CCC2CCCCC2)o1)N(CCO)Cc1cccs1
InChIKey: ODALNEBOQALUEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.54, ALogP 3.6, HBA 6, HBD 1, PSA 79.46, QED 0.67
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1
InChIKey: UMYKLUUYYCEWGR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.3, ALogP 3.75, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccc5)CC4)c3c2c1
InChIKey: PZTPBVOGCCEJPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 2.8, HBA 6, HBD 0, PSA 71.58, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: WZOQNISXDPKCLN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.54, ALogP 2.66, HBA 5, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(C)cc1
InChIKey: GFURRXDWVJZLMS-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 359.43, ALogP 4.23, HBA 4, HBD 0, PSA 55.73, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=S)N2c3ccccc3CC2C)cc1
InChIKey: WXVWLXPREXKLLL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.44, ALogP 4.23, HBA 2, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ncc(C)s1
InChIKey: JVGPYGLXQIAIRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.48, ALogP 2.17, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1sc(NC(=O)c2cccnc2)nc1-c1ccccc1
InChIKey: SRNJCTRFTUVKGW-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 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIKey: PQJWDNCGZBQHRJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.32, ALogP 2.46, HBA 2, HBD 3, PSA 65.12, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cn(-c3ccccc3)c(S)n2)cc1
InChIKey: ZCEPBEJOXQFEHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.34, ALogP 3.74, HBA 5, HBD 1, PSA 60.96, QED 0.45
Compound (SMILES): Cc1ccccc1N=C(S)NCCSc1ccc(Cl)cc1
InChIKey: JDWJAJQDBOFSCS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.91, ALogP 4.95, HBA 2, HBD 2, PSA 24.39, QED 0.27
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CC1
InChIKey: DSMSJVCZCGZUPO-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 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.51, ALogP 3.33, HBA 8, HBD 0, PSA 89.98, QED 0.47
Compound (SMILES): O=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIKey: KGEHIKOXSFFTHC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.28, ALogP 3.41, HBA 4, HBD 0, PSA 65.14, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JKLWSQGLASTMPO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.43, ALogP 1.4, HBA 6, HBD 3, PSA 130.44, QED 0.4
Compound (SMILES): O=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: WOAXPFPTVKBPAC-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 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)ccc3O)n2)cc1
InChIKey: IBAFKLIUWAJKPP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.48, ALogP 5.31, HBA 6, HBD 2, PSA 84.34, QED 0.28
Compound (SMILES): COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1O
InChIKey: XRCMUSIEUHHRFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.52, ALogP 2.13, HBA 6, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)Cc1nc3ccccc3nc1-2
InChIKey: QRXUDQZDUGFKRO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 232.29, ALogP 3.51, HBA 2, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): CCCc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: HSLJEUDTPXNFIE-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 397.52, ALogP 6.15, HBA 3, HBD 1, PSA 49.66, QED 0.67
Compound (SMILES): Oc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2ccccc2)c(O)c1
InChIKey: YNCLRQFKIQTLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.27, ALogP 4.17, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: ISXAJNSKJCNCPK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.51, ALogP 4.11, HBA 6, HBD 2, PSA 96.74, QED 0.41
Compound (SMILES): Fc1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIKey: JQVMGSLZINJSQX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.41, ALogP 5.24, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1
InChIKey: NEKXJGRLUPALBO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.54, ALogP 4.31, HBA 6, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): Cc1cnc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1
InChIKey: HUFKNJSBWFUDIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.36, ALogP 1.98, HBA 7, HBD 0, PSA 84.76, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCc2ccccc21
InChIKey: NVHUTMPMECINIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 3.78, HBA 5, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): CCc1nc2ccccc2c2nc3ccccc3n12
InChIKey: WKUBCDANAQGKKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 3.6, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2c(SCc3cc(C)ccc3C)nc3ccncc32)c(OC)c1OC
InChIKey: RSSFLLIZMOIBNF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.6, ALogP 5, HBA 8, HBD 1, PSA 87.5, QED 0.33
Compound (SMILES): COc1ccc(C(CNC(=O)CN2C(=O)NC3(CC(C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1
InChIKey: RTMFVFGGPFQUMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.61, ALogP 2.32, HBA 6, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1nnc(S)n1-c1ccccc1Cl
InChIKey: AVIUBFYZEGCWIQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.85, ALogP 4.84, HBA 6, HBD 1, PSA 56.74, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc1
InChIKey: BZBYTVLRORICHI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.39, ALogP 4.64, HBA 4, HBD 0, PSA 48.15, QED 0.69
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccc(F)cc1
InChIKey: NKTZYZIGUIPBOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.37, ALogP 4.57, HBA 5, HBD 1, PSA 76.74, QED 0.51
Compound (SMILES): Oc1ccc(CN2CCCc3ccccc32)c2cccnc12
InChIKey: XFWZCGBSXBBLDJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 3.89, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIKey: HHUKDEWVWCKDBD-UHFFFAOYSA-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 = 14469 nM (pChEMBL 4.840000152587891)
Descriptors: MW 480.03, ALogP 3.45, HBA 6, HBD 3, PSA 131.41, QED 0.53
Compound (SMILES): O=C(CSCc1cccc(F)c1)N1CCN(c2ccccc2)CC1
InChIKey: IFGGFZJNRYBPEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.45, ALogP 3.41, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: ITOYKQTZAVAVNX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 464.54, ALogP 2.88, HBA 7, HBD 1, PSA 122.84, QED 0.42
Compound (SMILES): COc1ccc(CN(C(=O)c2ccccc2OC)C2CCS(=O)(=O)C2)cc1
InChIKey: PBRXRDHAQNDLFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.47, ALogP 2.53, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): Cc1ccc(NCCNc2ccc(C)cc2)cc1
InChIKey: CSFJHJLPCWAQHC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.35, ALogP 3.83, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1
InChIKey: MTTNNOVEJRYSDP-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 316.36, ALogP 4.18, HBA 5, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): Clc1ccc(-c2noc(COc3ccccc3)n2)cc1
InChIKey: LRBFWOJCUCINJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.72, ALogP 3.97, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: YBLHNMOQCHKZDK-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.4, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): CC(=O)CCc1c(C)nc2ccc(C(=O)O)cc2c1Cl
InChIKey: CRIDWQRCAMWXSF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.73, ALogP 3.42, HBA 3, HBD 1, PSA 67.26, QED 0.94
Compound (SMILES): COCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIKey: ZLUHERWQZSAXIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.22, ALogP 1.89, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cc1nc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)nc2c1CCCC2
InChIKey: VKLVUOYTJOZIEC-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.44, ALogP 3, HBA 7, HBD 0, PSA 106.3, QED 0.34
Compound (SMILES): CCc1nc(NCc2ccccn2)c2oc3ccccc3c2n1.Cl
InChIKey: FOCGFUWIIUPOKH-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 304.35, ALogP 3.95, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccs2)n1
InChIKey: JBYLXXPLZBHCAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.32, ALogP 4.43, HBA 5, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIKey: AJNJADCNHQHEFK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.25, ALogP 5.21, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(F)cc2)c1
InChIKey: GTPYQFHGQXCNNG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.28, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(C)CCn2cccn2)CC1
InChIKey: GAYAYPTVFXGIKO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.51, ALogP 4.57, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): COCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OC.O=C(O)C(=O)O
InChIKey: ZIFUOMVTDUVICF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 1.72, HBA 6, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(CC(C)C)on1
InChIKey: SHQQIBNGLRBJNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.39, ALogP 3.85, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: ANKYHZQJUFXGGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.51, ALogP 4.92, HBA 4, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): Oc1nc2ccc(Br)cc2c(-c2ccccc2)c1CN1CCOCC1
InChIKey: MFMXUKBZTRUKOS-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 399.29, ALogP 4.2, HBA 4, HBD 1, PSA 45.59, QED 0.72
Compound (SMILES): CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2OC)cc1
InChIKey: LGKKGZHVTNMLOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.58, ALogP 4.31, HBA 10, HBD 2, PSA 116.33, QED 0.29
Compound (SMILES): COc1ccc(-n2cnc3cc(NCc4ccco4)ccc32)cc1
InChIKey: JLKSRLWXOIXKNK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.36, ALogP 4.24, HBA 5, HBD 1, PSA 52.22, QED 0.6
Compound (SMILES): Cc1ccc(Nc2ccc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)nn2)cc1
InChIKey: IZTSYNURCKHDBU-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 418.46, ALogP 3.4, HBA 7, HBD 1, PSA 104.5, QED 0.5