lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NNC(=O)c2c(C)noc2C)cc1Cl
InChIKey: OYCFXLRURGTPEJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.73, ALogP 3.01, HBA 4, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Cl)c1ccc(Cl)cc1
InChIKey: KCOOOJNGBNIEGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.3, ALogP 5.43, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)o1
InChIKey: IOIZVTCNTXETSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.45, ALogP 3.55, HBA 6, HBD 1, PSA 85.82, QED 0.48
Compound (SMILES): O=c1cc(Cl)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: LFEMUYWTNMTIJK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.13, ALogP 2.37, HBA 5, HBD 2, PSA 79.78, QED 0.81
Compound (SMILES): COc1ccc(C(=O)C/C(=C\C(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: MZYJCYWQYOQKBH-CJLVFECKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.45, ALogP 5.54, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CC12CCC(C(=O)NNc3ccc([N+](=O)[O-])cc3)(OC1=O)C2(C)C
InChIKey: KZNLCPRKZFLQGR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.34, ALogP 2.16, HBA 6, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: BDBVEOYSSZFSPG-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 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.5, ALogP 2.8, HBA 6, HBD 3, PSA 131.49, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCCC1C(=O)O
InChIKey: AALCHAKPJXCSQC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.47, ALogP 3.49, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: RZPNFMVOHXKCMH-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 479.6, ALogP 3.89, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: MTDXNASYHVVSKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.34, ALogP 3.42, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): COc1ccc(-c2n[nH]c(N)n2)cc1OC
InChIKey: AHCGZNXGBCOYSI-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 220.23, ALogP 1.07, HBA 5, HBD 2, PSA 86.05, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2cc(-c3cccc4ccccc34)[nH]n2)CC1
InChIKey: CKPQJTDKKIDMRJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.53, ALogP 5.82, HBA 3, HBD 1, PSA 66.06, QED 0.4
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccc1Cl
InChIKey: XTZGMGNZCYMFIL-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 367.84, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)c(C)c1
InChIKey: NGKTWDPAFCPCMF-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.5, ALogP 4.73, HBA 4, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): CCCNC(=O)c1ccc(COc2ccc(Cl)cc2)o1
InChIKey: UGJWWFAKNFFIMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.75, ALogP 3.65, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccccc3N)o2)cc1C
InChIKey: VBWKIBVDKWTPIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 3.68, HBA 5, HBD 2, PSA 76.97, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2)c1C
InChIKey: WYLWWVBBCWZWLQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.84, ALogP 2.65, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC#N)n2)o1
InChIKey: JTFCSNCDIGQZMX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.33, ALogP 4.55, HBA 5, HBD 0, PSA 73.61, QED 0.6
Compound (SMILES): COc1cccc2cc(-c3nc4ccc(C)cc4[nH]3)c(=O)oc12
InChIKey: UQSNNQVGXXQVFW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.32, ALogP 3.65, HBA 4, HBD 1, PSA 68.12, QED 0.57
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3)cnc21
InChIKey: ARDBTQKGFYXLIS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 1.66, HBA 6, HBD 1, PSA 81.81, QED 0.78
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)cc1
InChIKey: FTIRFMFLKAAOEA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 507.66, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.26
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12
InChIKey: UHNOHCDBXDQTMX-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 337.85, ALogP 4.34, HBA 4, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1
InChIKey: NAUBTAFAWGFHBI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 3.19, HBA 6, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12
InChIKey: PVOCIDFYAGNVGJ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.43, ALogP 1.49, HBA 5, HBD 1, PSA 67.23, QED 0.84
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2cc(F)c(F)cc12
InChIKey: PXVXRUMAMVILSO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.24, ALogP 2.48, HBA 3, HBD 3, PSA 86.76, QED 0.54
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1
InChIKey: GPDYRFJRUJYHMD-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 457.58, ALogP 2.86, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MVOWQBJZZKOQNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PABFLIKKWKVQRL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 321.63, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: NPJIXWSIXQFXCQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.33, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: GZLPSKJLMBWYQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.5, ALogP 5.97, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): Oc1ccc(Cl)cc1CNc1cccc2cccnc12
InChIKey: MLBCNCYGCAFPAD-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 284.75, ALogP 4.21, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1
InChIKey: LSERQDNBXSJRGK-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 402.47, ALogP 3.88, HBA 6, HBD 0, PSA 81.87, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C(c2cccs2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: MDZNWBSRMUOZDD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.65, ALogP 4.29, HBA 5, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIKey: FGNILJQMZDSZGS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 362.91, ALogP 2.71, HBA 6, HBD 0, PSA 50.08, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC(=O)c2ccccc2)cc1
InChIKey: OIHZOVQKZZJSCP-VFCFBJKWSA-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 542.61, ALogP 5.18, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1
InChIKey: FHHOEWXRJBZFSB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.82, ALogP 2.27, HBA 5, HBD 2, PSA 83.66, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c(O)nc(SCC(=O)N4CCCc5ccccc54)nc32)cc1
InChIKey: SHNSGYDVGABRJA-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 431.52, ALogP 3.9, HBA 7, HBD 1, PSA 84.14, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N(Cc1ccccc1)C(C)C
InChIKey: LFLINUFLVSOHSV-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 475.64, ALogP 2.94, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2ncccn2)CC1
InChIKey: JZUVGIFBQBHUPN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 361.45, ALogP 2.41, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl
InChIKey: GMCNHWKFYISKAZ-ZDLGFXPLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.27, ALogP 5.04, HBA 4, HBD 2, PSA 99.85, QED 0.41
Compound (SMILES): CCOCCCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: BFDPFBAQUGSXMB-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.42, ALogP 1.34, HBA 3, HBD 1, PSA 28.07, QED 0.34
Compound (SMILES): CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: ZYVWDGOLKRWZLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.42, ALogP 4.22, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccco1
InChIKey: OHVUEZODLPIXQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.75, ALogP 4.14, HBA 5, HBD 0, PSA 69.65, QED 0.4
Compound (SMILES): Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2
InChIKey: DXWJCQUICVAIDC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 3.32, HBA 5, HBD 1, PSA 71.08, QED 0.94
Compound (SMILES): CNC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: RCKRPVFRZBPNEU-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 308.35, ALogP 4.1, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCO1
InChIKey: UBDIAYAPPHGJGF-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 355.8, ALogP 1.33, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)c(C)o2)cc1
InChIKey: KXPJBGWZIZEBLM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.63, ALogP 4.8, HBA 6, HBD 1, PSA 76.83, QED 0.44
Compound (SMILES): C=C(C)C(=O)NNc1ccccc1
InChIKey: LCDPUQDXKZMQKQ-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 176.22, ALogP 1.71, HBA 2, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: HTSZZJURMSEGPF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.79, ALogP 4.81, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc12
InChIKey: FYQLFISRIOIOBY-SFHVURJKSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.42, ALogP 2.64, HBA 5, HBD 4, PSA 132.63, QED 0.35
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc(OC)c1O
InChIKey: UMGNQHACORYUCH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 431.53, ALogP 4.76, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=N)N21
InChIKey: PVLCUQIXLKNBDN-KWWXOIQGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.9, ALogP 2.75, HBA 7, HBD 1, PSA 107.95, QED 0.58
Compound (SMILES): O=C(c1cnn(C(=O)c2ccc(O)cc2)c1)c1ccccc1O
InChIKey: QWODNRUBTXOQTK-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 308.29, ALogP 2.21, HBA 6, HBD 2, PSA 92.42, QED 0.72
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3)nc2s1
InChIKey: WGEBKGHPYIAGTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.5, ALogP 3.14, HBA 9, HBD 1, PSA 111.89, QED 0.42
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-LGMDPLHJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1C
InChIKey: JMMXLVVFGGIEGP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.3, ALogP 3.3, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1
InChIKey: RYMXUUSZNQCDEU-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 317.44, ALogP 3.05, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): CCOc1ccc(N2C(=O)CC(/C=C3/N(C)c4ccccc4C3(C)C)C2=O)cc1
InChIKey: VHZKNCQLDVENIL-KGENOOAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.48, ALogP 4.28, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCC(=O)N(C(C)C)C(C)C)s2)cc1
InChIKey: BHHPATZPKUFLGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.57, ALogP 4.23, HBA 6, HBD 2, PSA 87.22, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)s1
InChIKey: IVYFTUVVJPBNKX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.55, ALogP 4.57, HBA 7, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): O=C1CC(C2CCCO2)C(=O)N1c1cccc(Cl)c1
InChIKey: KGZKDDDNHRZECM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 279.72, ALogP 2.4, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21
InChIKey: DHXLGCCCWUZASP-YDWXAUTNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.08, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21
InChIKey: OFZGAZWNQGASGN-JLHYYAGUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.31, ALogP 3.34, HBA 4, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)c1ccccc1F
InChIKey: KBUOQAYFGCGAKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.34, ALogP 5.46, HBA 6, HBD 0, PSA 60.92, QED 0.26
Compound (SMILES): COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: DHVUKNZXDYEQKN-GZTJUZNOSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 460.51, ALogP 1.49, HBA 8, HBD 2, PSA 153.51, QED 0.33
Compound (SMILES): CCSc1cnc(-c2ccccc2)n1CC.Cl
InChIKey: IXSGMVYNIDMETE-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 232.35, ALogP 3.68, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCCCCC1
InChIKey: WRWKVVXQJLEEFT-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 352.79, ALogP 4.06, HBA 4, HBD 0, PSA 55.57, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: OQANTSMSTMYFQA-FNORWQNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.41, ALogP 1.36, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-PLZGPXMBSA-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 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VIESIXKWOOXFRM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.6, ALogP 3.25, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): Br.CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIKey: XROONQYODAYVMN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14387.06 nM (pChEMBL 4.840000152587891)
Descriptors: MW 328.46, ALogP 3.87, HBA 3, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3s2)o1
InChIKey: XHARXDVWMOJJMT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.38, ALogP 3.97, HBA 6, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC(c1ccccc1)=CC2c1ccccc1
InChIKey: IYAGYYQRWFBHDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.91, ALogP 5.84, HBA 4, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1C
InChIKey: OUGRVMSSMSBIOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.6, ALogP 2.66, HBA 6, HBD 0, PSA 86.96, QED 0.7
Compound (SMILES): C/C(=C\C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-KSZYMZAGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): O=C(O)CCC(NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)C(=O)O
InChIKey: ROGAJZHDVHKHCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.38, ALogP 0.41, HBA 5, HBD 3, PSA 141.08, QED 0.6
Compound (SMILES): Cc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: RPKNACRNFMQMPD-OUKQBFOZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 5.16, HBA 3, HBD 0, PSA 30.96, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc(SCC3CCCO3)c([N+](=O)[O-])c2)cc1
InChIKey: JIGYENHTGMVFFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.47, ALogP 3.25, HBA 6, HBD 2, PSA 110.57, QED 0.43
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c(OC)c1
InChIKey: KHLSMKAEQABUGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 3.47, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1
InChIKey: OJIZFQSAOWZTGN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.4, ALogP 3.08, HBA 6, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nc(CC(=O)O)cs2)c1
InChIKey: HHUZFLGLWQOCPN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.31, ALogP 2.82, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
InChIKey: SSARAOHVKXASDW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29480 nM (pChEMBL 4.53000020980835)
Descriptors: MW 462.32, ALogP 4.27, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: DIJWJRZQBAUOAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: JQIGIYGSOWUONU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.89, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3ccc(OC)cc3)cc21
InChIKey: RQNSFALVZOBPCP-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 418.52, ALogP 5.01, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)s1
InChIKey: OOHYIWJFBFVLNR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.42, ALogP 3.49, HBA 5, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): Cc1ccc(Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIKey: YRGBENNLPMJXPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.34, ALogP 3.01, HBA 4, HBD 0, PSA 39.3, QED 0.57
Compound (SMILES): N#CC12CCCCC1CC1CCCCC1(C#N)N2N
InChIKey: DJHOEOZXGCGNIG-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 258.37, ALogP 2.47, HBA 4, HBD 1, PSA 76.84, QED 0.68