lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)C(=O)N1CCOc1ccccc1
InChIKey: JCFHAFVNBTYUIY-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 324.34, ALogP 2.06, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1c(F)cccc1Cl
InChIKey: NFIRPCIIHTUBRP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.77, ALogP 4.39, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)s1
InChIKey: RYVBDPBAMYBOBJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.48, ALogP 4.01, HBA 7, HBD 2, PSA 93.79, QED 0.57
Compound (SMILES): CCN=C(S)NS(=O)(=O)c1ccc(C)cc1
InChIKey: QKXAKHONQHLDJH-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 258.37, ALogP 1.58, HBA 3, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): CCCCN(C)CCC(=O)Nc1ccc2c(c1)CCC2.Cl
InChIKey: STMYCVQALBFRLR-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 274.41, ALogP 3.24, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: RMXWREOWTWCFML-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.45, ALogP 3.2, HBA 2, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c(Cl)c1
InChIKey: RFNGTRVQDKSZKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.09, ALogP 5.18, HBA 6, HBD 0, PSA 56.22, QED 0.45
Compound (SMILES): COc1ccccc1N1C(=O)C2C(C(=O)c3ccccc3)=NN(c3ccc(Br)cc3)C2C1=O
InChIKey: QWPGJRJYLKEKDS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.34, ALogP 4.07, HBA 6, HBD 0, PSA 79.28, QED 0.39
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccco2)c1Br
InChIKey: DTGQBAQCPOUVKP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.25, ALogP 1.8, HBA 5, HBD 3, PSA 84.45, QED 0.33
Compound (SMILES): CCOC(=O)c1cccnc1SCC(=O)N(CC)c1cccc(C)c1
InChIKey: BXWLMAGCMQJQBS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.46, ALogP 3.71, HBA 5, HBD 0, PSA 59.5, QED 0.56
Compound (SMILES): c1cc(CN2CCCC3(CCNCC3)C2)ccn1
InChIKey: XNBDFSLVADLPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.37, ALogP 2.05, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZSVZCYZQFWMTHR-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 360.46, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3[nH]nc(-c4cccs4)c32)cc1
InChIKey: ZIXNZCXDLVFSOB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br
InChIKey: UNNSVJMFOWRDLC-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 395.32, ALogP 3.48, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)no1
InChIKey: DPOVSHJDZRYYNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.28, ALogP 2.78, HBA 5, HBD 1, PSA 92.51, QED 0.83
Compound (SMILES): O=C(NCc1cccs1)c1cc(-c2ccccc2)on1
InChIKey: AHXXLTLLMAKPPS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.34, ALogP 3.33, HBA 4, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): N#C/C(=C(/O)COC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2[nH]1
InChIKey: OIXMPORQBDUEJH-UZYVYHOESA-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 415.47, ALogP 4.84, HBA 6, HBD 2, PSA 99, QED 0.2
Compound (SMILES): CSc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: DOIHFDLFSYKWMQ-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 443.59, ALogP 3.46, HBA 5, HBD 1, PSA 71.41, QED 0.57
Compound (SMILES): CN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIKey: PHLALYHRDFBJBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.04, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCCCC1)Cc1ccc(Cl)cc1
InChIKey: LIDWCBXJROJUDC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.89, ALogP 2.5, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2cccc3ccccc23)CC1
InChIKey: ZMPLXBACRCPNKB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.38, ALogP 3.15, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): Cc1nnc(N(Cc2ccco2)C(=O)c2ccc(C#N)cc2)s1
InChIKey: RHYMBXHNOFPDFG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.37, ALogP 3.16, HBA 6, HBD 0, PSA 83.02, QED 0.74
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccccc2F)[nH]n1
InChIKey: HGLIQONJYMUJHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.16, ALogP 4.35, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(N=C(S)Nc1ccc(F)cc1)C(c1cccs1)N1CCOCC1
InChIKey: BVBLEVQRZNEENQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.53, ALogP 4.05, HBA 4, HBD 2, PSA 36.86, QED 0.47
Compound (SMILES): CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C
InChIKey: YERHCMPYBVWDSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 3.4, HBA 4, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): COC(=O)c1c(SC)nc2ccccc2c1OCc1cc(C)ccc1C
InChIKey: HPMPYLHKZPKFIV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.47, ALogP 4.94, HBA 5, HBD 0, PSA 48.42, QED 0.47
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: QDKWQOVHUQNINE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.49, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F
InChIKey: JLBSSWRLMYEVNP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.31, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OC(C(=O)c1ccccc1)c1ccccc1
InChIKey: RYYROFKYTUUAQI-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 362.38, ALogP 4.04, HBA 5, HBD 0, PSA 73.58, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccco1
InChIKey: IJZQTAGWRHDIKL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.38, ALogP 3.85, HBA 5, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1
InChIKey: PVJRTNMYYNTHKA-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 288.4, ALogP 3.61, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): CC(=O)N1CCC(C2=NNC(=O)C2N=Nc2ccc(F)cc2F)CC1
InChIKey: LHMJRAAQHHRNBB-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 349.34, ALogP 2.16, HBA 5, HBD 1, PSA 86.49, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1
InChIKey: XWHNJLMDIODIDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 3.26, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: ZAIBDIFFTUUPED-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.55, ALogP 2.25, HBA 6, HBD 0, PSA 88.92, QED 0.59
Compound (SMILES): N#CC1=C2C=Cc3ccccc3N2CCCC1=O
InChIKey: CFYYDILZUCNCFM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 236.27, ALogP 2.66, HBA 3, HBD 0, PSA 44.1, QED 0.7
Compound (SMILES): C=CCSc1nc(O)c2c3c(sc2n1)CCC3
InChIKey: MWIUSTWHCNRNMS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.37, ALogP 3.16, HBA 5, HBD 1, PSA 46.01, QED 0.53
Compound (SMILES): CC(=O)c1ccc(Oc2ncnc3sccc23)cc1
InChIKey: CVDPZFCYGXBTPB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.31, ALogP 3.69, HBA 5, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): Cc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIKey: VROJWMAZCIQDLO-KNQAVFIVSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 367.56, ALogP 5.87, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2ccc3cccc(F)c3n2)CC1
InChIKey: HZTLTYCMOOANMG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 370.47, ALogP 4.32, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: NMVCWAXDNJPMHX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.87, ALogP 4.47, HBA 5, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: PGSDZYXDDKPBLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.43, ALogP 1.96, HBA 5, HBD 1, PSA 84.3, QED 0.92
Compound (SMILES): CCN(CCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccccc1
InChIKey: GTLRHHKADLZKOH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.94, ALogP 3.22, HBA 3, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: AHORTLWDDFKGOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.48, ALogP 3.88, HBA 3, HBD 1, PSA 31.5, QED 0.73
Compound (SMILES): Cc1ccc2nc(Nc3ccc(F)cc3)c3nncn3c2c1
InChIKey: KZLXUSJNIVKEHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.31, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CC1=CC(C)(C)N(C)C(=O)N1c1ccc(Cl)cc1
InChIKey: UKKXXDSGJBNREG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 264.76, ALogP 3.89, HBA 1, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(NC(=O)CSc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: RPROVBJKJBDBEV-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 339.38, ALogP 4.67, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C
InChIKey: NTJBOVIYXIHTLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.43, HBA 6, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIKey: LTLRVPJRBQNIGQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.55, ALogP 2.34, HBA 7, HBD 1, PSA 110.85, QED 0.56
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1OC
InChIKey: QEMIHHBBSBWWTC-UXBLZVDNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.41, ALogP 4.35, HBA 5, HBD 1, PSA 90.7, QED 0.42
Compound (SMILES): CCCCOc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: JLJWYGXIOANJBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.65, ALogP 4.89, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: WSNWPVSZDYSUDI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.32, ALogP 4.42, HBA 4, HBD 1, PSA 85.38, QED 0.57
Compound (SMILES): O=C(CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1
InChIKey: RVQNPKQRTQQWOP-HKOYGPOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.51, ALogP 4.24, HBA 4, HBD 2, PSA 84.5, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2
InChIKey: RCLBWEMFYHSVOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.41, ALogP 4.41, HBA 5, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CCc1ccc(OC)c(S(=O)(=O)NCCOc2ccccc2)c1
InChIKey: HIKYLSMKOOWXCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.43, ALogP 2.61, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1
InChIKey: MEOQMRKYBXBAHE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.42, ALogP 3.72, HBA 6, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): c1cc2c3c(cccc3c1)NC(c1ccc3c(c1)OCO3)N2
InChIKey: WEKCDNWFBRTZPK-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 290.32, ALogP 4.1, HBA 4, HBD 2, PSA 42.52, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c(C(=O)O)[nH]c2ccccc12
InChIKey: JKHKOWTVDYDCFZ-SOFGYWHQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.33, ALogP 3.25, HBA 4, HBD 3, PSA 100.65, QED 0.63
Compound (SMILES): CCOc1ccc(Nc2nc(Cl)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: UOAKYFGDTSZLLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.94, ALogP 4, HBA 8, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): Cc1nc2ccc(NC(=O)NCCO)cc2s1
InChIKey: QTVODKSEASSAOB-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 251.31, ALogP 1.72, HBA 4, HBD 3, PSA 74.25, QED 0.78
Compound (SMILES): C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1
InChIKey: UTSJZNBJCSHWQK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.45, ALogP 2.62, HBA 7, HBD 1, PSA 111.91, QED 0.33
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1
InChIKey: VZSANIPPAPURMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC)cc2OC)cc1
InChIKey: LLIYKTCGVGKWSX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.49, ALogP 5.35, HBA 6, HBD 2, PSA 99.03, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZQNFVGKGUPZBEW-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 358.38, ALogP 2.68, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=C1c2ccccc2NC(c2cccnc2)N1c1ccccc1F
InChIKey: HYKSADLCCCMLKW-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 319.34, ALogP 3.99, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1nccs1
InChIKey: BEFHXKGMZRDMLW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.41, ALogP 3.56, HBA 7, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(F)c3)c2C1=O
InChIKey: YTZFGACYJQRHRN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC#N
InChIKey: DNFFEHUGOZBBFK-WJDWOHSUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.4, ALogP 4.18, HBA 5, HBD 1, PSA 98.9, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N(CC(C)C)CC(C)C)c12
InChIKey: XLIPGSYBRSBXGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.46, ALogP 4.13, HBA 6, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): CC1=C(n2nnc3ccccc32)C(c2ccccc2)C(C#N)=C(N)O1
InChIKey: KCHZSQYIEAAJMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.36, ALogP 3.13, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): CCNc1nc(C(=O)O)nc(N2CCOCC2)n1
InChIKey: CVTXDUNENNGTKI-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 253.26, ALogP -0.16, HBA 7, HBD 2, PSA 100.47, QED 0.76
Compound (SMILES): CC1(C)NS(=O)(=O)Oc2ccccc21
InChIKey: NMBUYNBGULUVPD-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 213.26, ALogP 1.15, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2c(c1)nc(COc1ccc(Cl)cc1)n2CC1CCCO1)N1CCOCC1
InChIKey: CTRNPUJHBAOWFH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 492, ALogP 3.47, HBA 7, HBD 0, PSA 82.89, QED 0.5
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1c(Cl)cccc1Cl
InChIKey: UUDMVIMMEVTSAD-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 364.26, ALogP 5.01, HBA 5, HBD 0, PSA 47.9, QED 0.61
Compound (SMILES): C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: BVULMRCHWRULCZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.55, ALogP 3.15, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: DLBGQRKEMCQDNS-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 486.58, ALogP 4.59, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1nn(CC(C)C)c(Cl)c1C(=O)N(c1ccc(Cl)cc1F)S(C)(=O)=O
InChIKey: SUEKFPJOGHKIDT-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 422.31, ALogP 3.9, HBA 5, HBD 0, PSA 72.27, QED 0.73
Compound (SMILES): Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QVHZBVVJFIQHBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.62, ALogP 6.43, HBA 4, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1
InChIKey: LCJYDHASPLGDGQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 2.63, HBA 5, HBD 1, PSA 81.34, QED 0.93
Compound (SMILES): c1coc(-c2nnc3sc(Cc4cccs4)nn23)c1
InChIKey: DWTFCMJFMPDUSU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.36, ALogP 3.1, HBA 7, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1cccc(Cl)c1
InChIKey: TVVNBJFEUWKXEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.85, ALogP 3.57, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CUNCRXPZKUAVNS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.34, ALogP 3.44, HBA 6, HBD 1, PSA 63.25, QED 0.61
Compound (SMILES): CCOC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C
InChIKey: NMSKDMCLDKAKPK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.33, ALogP 2.29, HBA 6, HBD 1, PSA 97.01, QED 0.94
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1
InChIKey: XTYIAZFSWSELBK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.35, ALogP 2.84, HBA 8, HBD 0, PSA 95.43, QED 0.4
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccccc1
InChIKey: VAUBLYXERQZZSN-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 226.24, ALogP 1.24, HBA 6, HBD 2, PSA 81.65, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccc(OC)c(OC)c2)c1C
InChIKey: NTLXIDRRWPVIOR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.48, ALogP 3.72, HBA 7, HBD 0, PSA 75.99, QED 0.59
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccccc2NCc2ccco2)c2ccccc2N1
InChIKey: IDBQUAYMVJHVGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.41, ALogP 3.03, HBA 6, HBD 2, PSA 100.88, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIKey: HMFUTGYCUOZYBV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.69, ALogP 4.6, HBA 1, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)c1
InChIKey: HRMOAPIJRHILKR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.31, ALogP 1.17, HBA 7, HBD 3, PSA 134.41, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: NPKYMJRCEPLCHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.42, ALogP 4.5, HBA 5, HBD 1, PSA 53.94, QED 0.59