lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SEHUMXGMMVACOH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.44, ALogP 1.73, HBA 6, HBD 1, PSA 94.17, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c2c1
InChIKey: BTFHWTZSBLWKTF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.48, ALogP 5.41, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: CUIPBNFMBQOULT-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 343.4, ALogP 2.83, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): COc1ccc(-c2noc(COc3ccccc3OC)n2)cc1OC
InChIKey: YKHWDJCNQBXUFT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 3.34, HBA 7, HBD 0, PSA 75.84, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: PECBRPNADQVJKH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4965 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.23, ALogP 4.24, HBA 4, HBD 3, PSA 108.64, QED 0.56
Compound (SMILES): CC1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)CC(C)O1
InChIKey: UCFQNOLUGHIKMH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 353.4, ALogP 1.37, HBA 9, HBD 0, PSA 90.85, QED 0.45
Compound (SMILES): Clc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1
InChIKey: PSLHMKLVDHMXMJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.81, ALogP 2.51, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: BZVSEQMHZDOGKY-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 327.86, ALogP 3.54, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(SCc2cccc(F)c2)n1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: HIILAGNWKUDTKT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.6, ALogP 4.6, HBA 6, HBD 0, PSA 72.27, QED 0.29
Compound (SMILES): c1ccc2c(-c3c[nH]c4ccccc34)c3ccccc3nc2c1
InChIKey: GDVZXLBQMLKZDB-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.36, ALogP 5.54, HBA 1, HBD 1, PSA 28.68, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: HMKCHWACEKYICT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 3.53, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KVEOXFKUDHNORQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.44, ALogP 1.9, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1
InChIKey: LROBKLAHBKKNKM-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 515, ALogP 4.36, HBA 7, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: CQJALDCXZLANAS-XSFVSMFZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.47, ALogP 2.36, HBA 5, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl
InChIKey: DCOWMEBLEIGSFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): CCc1ccc(-c2nc(NC(=S)NC(=O)c3cccs3)sc2C)cc1
InChIKey: GXYKFTGNKSMLDA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.56, ALogP 4.87, HBA 5, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc43)cc2s1
InChIKey: CUJMWXPHVBFGQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 2.81, HBA 5, HBD 0, PSA 70.58, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccn4)n3n2)o1
InChIKey: WWDZKVZVVQVRAS-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 367.39, ALogP 2.86, HBA 9, HBD 0, PSA 95.41, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIKey: TZTQTLMIXSDRSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 365.39, ALogP 3.48, HBA 6, HBD 1, PSA 94.32, QED 0.64
Compound (SMILES): O=C(CN1CC(=O)Nc2ccccc21)NCCc1ccc(Cl)cc1Cl
InChIKey: QYVDIGNUKNNMBR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 378.26, ALogP 3.11, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: WFZVEWBKXBTNBI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.75, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(O)CC/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)c1nc2ccccc2s1
InChIKey: IKRFYXITZMEOMH-SAPNQHFASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.96, ALogP 6.61, HBA 4, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1c(Cl)cccc1Cl
InChIKey: DLZZXXGQJCWOAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.29, ALogP 4.8, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DVBFSUULTYEMTK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.39, ALogP 3.07, HBA 3, HBD 3, PSA 90.54, QED 0.71
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1Cl
InChIKey: JAXOJMNNMNTKDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.99, ALogP 6.37, HBA 3, HBD 2, PSA 75.27, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NNc3ccccc3)C2=O)cc1C
InChIKey: VXUOAQAHVIYFSJ-LFIBNONCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.38, ALogP 2.39, HBA 5, HBD 3, PSA 90.54, QED 0.45
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: ZDUCRMRWIOHJEL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1
InChIKey: ASGCGTMFGSRSFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.91, ALogP 3.55, HBA 10, HBD 1, PSA 139.54, QED 0.4
Compound (SMILES): Cc1cccn2cc(-c3c[nH]c4ccccc34)nc12
InChIKey: LCKFGODNUWTNDK-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 247.3, ALogP 3.79, HBA 2, HBD 1, PSA 33.09, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(COC(=O)c3c(C)noc3C)cs2)cc1
InChIKey: OUJLSDNZAZTXLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.39, ALogP 4.08, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CCOc1nc(N2CCCCC2)nc(-n2cc(-c3ccccc3)nn2)n1
InChIKey: NKEOPHSFXBRTPJ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.41, ALogP 2.51, HBA 8, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1
InChIKey: QVGRTRPBPPTWIF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 295.77, ALogP 3.4, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: NTAOUIIDZHRJHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 2.61, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C(N)=O)CO1
InChIKey: ZOTNHJHSYHCSTQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.52, ALogP 0.48, HBA 7, HBD 3, PSA 122.99, QED 0.45
Compound (SMILES): CC(C(=O)NC1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: UQGDQBYMMKVNTA-NTEUORMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.53, ALogP 1.7, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
InChIKey: JTSUTLMLCQJGTB-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 452.97, ALogP 4.51, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1)N1CCOCC1
InChIKey: AVWVPWYKQWSJRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.88, ALogP 1.54, HBA 5, HBD 0, PSA 70.16, QED 0.71
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OBXYIIQFDDTTQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.64, ALogP 2.47, HBA 5, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1C
InChIKey: IFUSDIWKDHTNGB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.34, ALogP 2.83, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2nc(C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: FJVBGQNYCHZKSI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.34, ALogP 2.74, HBA 7, HBD 1, PSA 112.18, QED 0.56
Compound (SMILES): COCCCN=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CITVXSWWYXTXKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.48, ALogP 4.01, HBA 2, HBD 1, PSA 24.83, QED 0.34
Compound (SMILES): Cc1cccc(-c2cc3nc(C)cc(N4CC(C)CC(C)C4)n3n2)c1
InChIKey: OHVOXORFXIGMNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.47, ALogP 4.5, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): CC(=O)NC(SC(=S)N(CC(C)C)CC(C)C)C(Cl)(Cl)Cl
InChIKey: AYFLNMQFEINANE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.83, ALogP 4.45, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: MYLUDHMSFZETLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.6, ALogP 5.22, HBA 9, HBD 1, PSA 102.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1
InChIKey: PZHRLBFUDSFALY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.43, ALogP 1.86, HBA 7, HBD 3, PSA 158.15, QED 0.48
Compound (SMILES): CCc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1
InChIKey: MMGDGLARAHHBQA-GQECEEOXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.51, ALogP 2.66, HBA 7, HBD 1, PSA 107.95, QED 0.6
Compound (SMILES): CN(Cc1c(F)cccc1Cl)c1nnnn1-c1ccccc1
InChIKey: PWLRJNWCTXIFCK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.76, ALogP 3.09, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCN(c4ccccc4)CC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12
InChIKey: NLLGCKOCGGPZQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76080 nM (pChEMBL 4.11899995803833)
Descriptors: MW 598.74, ALogP 6.62, HBA 8, HBD 0, PSA 73.61, QED 0.13
Compound (SMILES): CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)CC1
InChIKey: VKXWAMLSQMPKPN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.35, ALogP 0.01, HBA 7, HBD 2, PSA 141.96, QED 0.32
Compound (SMILES): COc1ccc(Nc2nc(N)c3ccccc3n2)c(OC)c1.Cl
InChIKey: BROTWZHYVQOHSN-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 296.33, ALogP 2.97, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2
InChIKey: MHZCSURQWKGTCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 2.07, HBA 6, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
InChIKey: RYSXDBRGNJMEIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.35, ALogP 1.36, HBA 7, HBD 0, PSA 89.91, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: LUCVQCNFONOMQI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.46, ALogP 3.18, HBA 6, HBD 0, PSA 89.71, QED 0.63
Compound (SMILES): CC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1
InChIKey: BHABKFZVSPMSAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.82, ALogP 4.08, HBA 5, HBD 0, PSA 76.82, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1O
InChIKey: CIDPBVFYISXDHA-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 214.22, ALogP 2.04, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): CCNc1ccc(C(=O)O)cc1N
InChIKey: MHEGZWSPTDRZIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.21, ALogP 1.4, HBA 3, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nn1c(=S)[nH]c2ncccc2c1=O
InChIKey: LZPLILBDKVXATC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.24, ALogP 2.91, HBA 6, HBD 2, PSA 89.01, QED 0.66
Compound (SMILES): CSc1nnc(C)c(/C=C/Nc2ccc(C)cc2)n1
InChIKey: BSKBIDKLFKEAEN-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.38, ALogP 3.29, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: RJRJXYMYBXKXAB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.26, ALogP 1.35, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: FGANNBMGTBZWGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.42, ALogP 4.16, HBA 7, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
InChIKey: URWFKRFFJDBSML-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 4.53, HBA 4, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: PLHDYMBSONOSQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.89, ALogP 4.95, HBA 6, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): O=C1NC(=O)N(Cc2cccs2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VDBFWIMKCUBLTA-SFQUDFHCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.46, ALogP 2.25, HBA 6, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIKey: OYIAIUUTCSUIIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.91, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl
InChIKey: VBWIMVRMVJGEGY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.81, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: TWBLPCISEHITTR-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 330.41, ALogP 4.73, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: IKFTYZFLZWVADA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.25, ALogP 1.98, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: MMBVNSGWEOBIAM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.86, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCOCC3)ccc21
InChIKey: VGIFQVICNZJMLN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.44, ALogP -0.74, HBA 8, HBD 0, PSA 107.68, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: PZIBCCJVHQUDDX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.38, ALogP 4.53, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(F)cc1F
InChIKey: CLSKFSJIPBEKKH-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 300.31, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc(OC)c2C#N)cc1OC
InChIKey: QDYVCORVEHEEFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.42, ALogP 4.37, HBA 6, HBD 0, PSA 64.37, QED 0.68
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOc1ccccc1[N+](=O)[O-]
InChIKey: ZHJNHXLMUDUZBR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.26, ALogP 2.8, HBA 5, HBD 0, PSA 81.8, QED 0.48
Compound (SMILES): CCCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: HVCQBDXLBDAJNV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.31, ALogP 2.52, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIKey: PXNBEFBDYYDWDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.25, ALogP 2.35, HBA 7, HBD 0, PSA 71.05, QED 0.62
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
InChIKey: GRMNPIMXTDZORK-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9059 nM (pChEMBL 5.039999961853027)
Descriptors: MW 414.3, ALogP 4.83, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIKey: WECJUFGLQJQXMV-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 417.43, ALogP 2.4, HBA 8, HBD 1, PSA 108.11, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O
InChIKey: UWYMSOBUXIGZFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.44, ALogP 1.73, HBA 5, HBD 1, PSA 71.41, QED 0.55
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C(N)=O)cc2)cc1
InChIKey: YZYIYCQWTJRWLV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 4.15, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)o1
InChIKey: XTSGATWZIGXXHQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.2, ALogP 4.15, HBA 4, HBD 1, PSA 54.71, QED 0.81
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: BCSQWBDVLIHPCQ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.57, ALogP 2.8, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Cl)cc1
InChIKey: KWYQMJJMKCEKEE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc(-c3nnc(S)o3)c2)cc1
InChIKey: BXXNTWSGWJSPJC-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 342.45, ALogP 4.36, HBA 5, HBD 3, PSA 63.31, QED 0.38
Compound (SMILES): CCCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: HGDVQVHFUPKUMG-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 405.52, ALogP 3.68, HBA 5, HBD 0, PSA 76.82, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: KFKSXENXQRCQML-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.46, ALogP 3.37, HBA 7, HBD 1, PSA 93.9, QED 0.67
Compound (SMILES): CCN(CC)CC.COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(=S)[nH]c32)c1
InChIKey: JTBZFKCAEITILH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.55, ALogP 4.65, HBA 8, HBD 1, PSA 61.18, QED 0.48
Compound (SMILES): COC(=O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)CC1
InChIKey: DFRTXPMCBDSTLR-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 419.48, ALogP 3.65, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): COCc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)OC
InChIKey: ZULOOWGURHYWAG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.27, ALogP 2.41, HBA 6, HBD 0, PSA 78.63, QED 0.55
Compound (SMILES): COc1cccc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1
InChIKey: FAUBMMXDQSAPQE-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 415.88, ALogP 4.21, HBA 6, HBD 0, PSA 77.69, QED 0.55