lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: GUHNPPMPTCIHFB-ZHACJKMWSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 355.82, ALogP 4.86, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2S)c(C)c1
InChIKey: BKKXZNNKFNWFBH-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.39, ALogP 4.35, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIKey: QOKUVHNXTSLISH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.45, ALogP 5, HBA 5, HBD 2, PSA 92.18, QED 0.32
Compound (SMILES): COC(=O)c1cnn2c3c(c(C)nc12)CCCC3
InChIKey: DIGJECUKBPDWOR-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 245.28, ALogP 1.7, HBA 5, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): CC(=O)c1ccc(N=Nc2ccc(C)cc2)cc1
InChIKey: ZLQQSJMVUAEPBI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.29, ALogP 4.61, HBA 3, HBD 0, PSA 41.79, QED 0.57
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: VVZFCLWSBDXRKE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.29, ALogP 3.01, HBA 8, HBD 0, PSA 105.2, QED 0.44
Compound (SMILES): COc1ccc2c([N+](=O)[O-])c(Cl)[nH]c2c1
InChIKey: ZTKKLFSDIRUJQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.62, ALogP 2.74, HBA 3, HBD 1, PSA 68.16, QED 0.63
Compound (SMILES): N#CCSc1nc(N)c(C#N)c(C2CCCCC2)c1C#N
InChIKey: FZLVVKJYXRJMRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 297.39, ALogP 3.07, HBA 6, HBD 1, PSA 110.28, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1
InChIKey: SEXYHLHZRJOVFN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.36, ALogP 4.26, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(NC(C)C)c(F)c(F)c12
InChIKey: XHKJYNAAUAZXFH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.32, ALogP 4.93, HBA 2, HBD 1, PSA 24.92, QED 0.54
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIKey: JHMGNUKCJAFHQI-LDADJPATSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.42, ALogP 3.07, HBA 4, HBD 1, PSA 67.05, QED 0.5
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2
InChIKey: UMLVPVRYFVTURI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.76, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: UEOYKIRCPGPQAP-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 292.37, ALogP 3.89, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: MMWXPIPVMUMVIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.86, ALogP 4.18, HBA 4, HBD 0, PSA 74.76, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NCc3ccco3)n2)c1
InChIKey: AOPRXHZBVBYBNH-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.38, ALogP 3.97, HBA 5, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): C(=C/c1nnc(-c2cccs2)o1)\c1ccccc1
InChIKey: ZENDYEIARJRNJW-CMDGGOBGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 254.31, ALogP 3.97, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1cccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)c1
InChIKey: VMNBCZKMCSEKFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 69.29, QED 0.56
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1
InChIKey: RCSCXOWGVOJIIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.78, ALogP 3.46, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC1CCCCC1N=C(S)Nc1ccc(SC(F)F)cc1
InChIKey: ORCDWZCHRCYHIM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.47, ALogP 5.28, HBA 2, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C
InChIKey: AVLLTWMRMQIJAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.4, ALogP 4.19, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)c(C)c1
InChIKey: DAAUKUQYGMNNAH-ZHZULCJRSA-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 495.56, ALogP 4.79, HBA 8, HBD 3, PSA 108.31, QED 0.21
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: QBFKXNTXAMSFNZ-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 368.44, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(C4CC4)c3n2)c1
InChIKey: BYVSBOOTZAZYHJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 2.27, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1
InChIKey: CWTDCUNNIJYHKP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13200 nM (pChEMBL 4.879000186920166)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)c(C)c1
InChIKey: LXFMHLHQSMZTNZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.51, ALogP 4.3, HBA 5, HBD 1, PSA 91.75, QED 0.59
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: MMLFHXINKWOJCF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.49, ALogP 4.04, HBA 3, HBD 1, PSA 48.57, QED 0.55
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: KVWGRIZTRZMKLN-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 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FCSNFSSOGQASAF-AATRIKPKSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 47224 nM (pChEMBL 4.329999923706055)
Descriptors: MW 273.21, ALogP 2.37, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1
InChIKey: NRHNQLUJFCODBK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.34, ALogP 3.81, HBA 3, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCC2
InChIKey: XHDWQTQPENHUCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.37, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccco1
InChIKey: BBSHZPYAXKTUPY-BSYVCWPDSA-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 435.51, ALogP 4.92, HBA 7, HBD 2, PSA 107.85, QED 0.45
Compound (SMILES): Oc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
InChIKey: QCABNNYIVHKUDV-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 31979 nM (pChEMBL 4.5)
Descriptors: MW 414.49, ALogP 5.83, HBA 4, HBD 2, PSA 49.03, QED 0.36
Compound (SMILES): CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: TVYZELNGUHDIRQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 2.66, HBA 5, HBD 0, PSA 32.26, QED 0.64
Compound (SMILES): CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: BUOREIVKKAYCJA-BJMVGYQFSA-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 260.31, ALogP 3.37, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC(C)c1nc2sc3c(O)nc(S)nc3c2c2c1CCC2
InChIKey: YJHAKBFQXQBSNZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 317.44, ALogP 3.85, HBA 6, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)n2-c2ccc(Cl)cc2)cc1
InChIKey: ITOIVFWPTADIEX-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 441.97, ALogP 5.63, HBA 7, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): CCCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)CC1CCCO1
InChIKey: ZDYCZYXJKQFZOO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.6, ALogP 3.71, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: PQMIZDYWZGNWAP-MDZDMXLPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.75, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OQDBMGNDSYELAE-ZDUSSCGKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.46, ALogP 1.82, HBA 9, HBD 1, PSA 137.69, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1
InChIKey: AYTGRCZCAFVJPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O
InChIKey: BCSGQDMAQOOCSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.29, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): COc1ccc(Cn2nnnc2C(CC(C)C)N2CCN(c3ccccc3)CC2)cc1
InChIKey: CRSDTHJJISYTFJ-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 420.56, ALogP 3.64, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
InChIKey: RTDIDWVVPJYUCA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.5, ALogP 3.47, HBA 6, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccccc1
InChIKey: UNRMQKCBBMBJGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.42, ALogP 3.39, HBA 6, HBD 1, PSA 94.19, QED 0.52
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)n1nnc(-c2cccs2)n1
InChIKey: WQAIUBFVLFEGEX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.51, ALogP 4.79, HBA 7, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): O=C(CSc1nc(O)cc(O)n1)N1CCCc2ccccc21
InChIKey: VRHNWBWBURBUAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.37, ALogP 1.96, HBA 6, HBD 2, PSA 86.55, QED 0.66
Compound (SMILES): CCOC(=O)c1[nH]cnc1N=Nc1c(O)ccc2ccccc12
InChIKey: QFGQXFPLOJFEDK-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 6228 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.31, ALogP 3.86, HBA 6, HBD 2, PSA 99.93, QED 0.56
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIKey: HDGIJEHBWLESDJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.52, ALogP 1.13, HBA 8, HBD 2, PSA 104.72, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)nn1
InChIKey: MXKYKPVERUGGDH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  74102 nM (pChEMBL 4.130000114440918)
Descriptors: MW 374.19, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): O=C1C(=CNCCN2CCNCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIKey: HVGXTVMBLLACNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.58, ALogP 1.82, HBA 6, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): Brc1ccc(-c2cnc(-c3cccs3)o2)cc1
InChIKey: ROGNHMLSMOWEBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.18, ALogP 4.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): COC(=O)c1nc(O)c2ccccc2c1O
InChIKey: JOURGLFWVLLAPY-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.2, ALogP 1.43, HBA 5, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12
InChIKey: QOKRJIBOZKKPGI-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 342.42, ALogP 4.92, HBA 5, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21
InChIKey: ZHRSARYFPYGZLY-MKGVMWAWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.5, ALogP 3.35, HBA 7, HBD 1, PSA 116.16, QED 0.59
Compound (SMILES): CC1C(=O)C(C)C(c2cc(Cl)ccc2O)NC1c1cc(Cl)ccc1O
InChIKey: YBLSMVRDZNJMBC-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 380.27, ALogP 4.63, HBA 4, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: WKPFOSNUERXNOJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.54, ALogP 5.4, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIKey: XGZBNKCIQQIWER-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 347.42, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)c1
InChIKey: IOXREBLQQOCZGU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.62, ALogP 4.11, HBA 5, HBD 1, PSA 41.9, QED 0.52
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIKey: SKUPLIWRCDNJOY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.79, ALogP 4.99, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1
InChIKey: QBZAATCVTGGOHX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.53, ALogP 4.18, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3ccccc23)s1
InChIKey: YOXMCTRHOFSCSD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.57, ALogP 4.82, HBA 7, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C.Cl.Cl
InChIKey: ZKLYONZOWYVALX-AQEKLAMFSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 53581.8 nM (pChEMBL 4.269999980926514)
Descriptors: MW 264.5, ALogP 3.11, HBA 4, HBD 2, PSA 52.04, QED 0.5
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: GJRZTMDAAWCEQN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 343.34, ALogP 2.9, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CCCc1cc(-c2ccc(O)c(OCC)c2)c(C#N)c(N)n1
InChIKey: XOUGEAWFJJICQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 3.26, HBA 5, HBD 2, PSA 92.16, QED 0.88
Compound (SMILES): c1coc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: HBZQHZBOAMMZEW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.22, ALogP 2.73, HBA 6, HBD 0, PSA 70.52, QED 0.7
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O
InChIKey: WUEWTPLKUVRBAB-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 440.5, ALogP 2.72, HBA 8, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCO1
InChIKey: MYSNTDIGGVKBLS-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.41, ALogP 3.5, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)NCc1ccc(C(=O)CCl)s1
InChIKey: BBDWEMUVRXBMRC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9420 nM (pChEMBL 5.026000022888184)
Descriptors: MW 231.7, ALogP 1.81, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1
InChIKey: MEUITMQIYLGTIX-AATRIKPKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.19, ALogP 4.46, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: PZXKTSPSXMUQAQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 3.26, HBA 9, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: VCTDCYCBUZXFIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.4, ALogP 1.32, HBA 8, HBD 1, PSA 99.73, QED 0.73
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O
InChIKey: CAVQBDOACNULDN-KHFUBBAMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): O=C(OCc1ccccc1)c1ccc2c(c1)-c1ccccc1C2=O
InChIKey: NCIFBRHXIDGDDR-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 314.34, ALogP 4.26, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2cccs2)cc1
InChIKey: NRSOGUSQGSRUCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.32, ALogP 2.74, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1
InChIKey: JGXBBZPMRIVBBZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.41, ALogP 4.46, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: KIBUSDPNWKTJGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.53, ALogP 4.27, HBA 8, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CN(CC)C(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: JZZULWKJZPLGMG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.84, ALogP 3.08, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCc1ccco1
InChIKey: WEFPHWQPDUBGEB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.51, ALogP 3.08, HBA 8, HBD 1, PSA 99.25, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: NBKADWBGVUKBCO-SNAWJCMRSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  40940 nM (pChEMBL 4.388000011444092)
Descriptors: MW 277.66, ALogP 3.74, HBA 4, HBD 0, PSA 73.35, QED 0.37
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: YAGIZEPEBTXABQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.46, ALogP 2.74, HBA 8, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccoc1C
InChIKey: XYPZGYHFCWNARO-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 341.44, ALogP 4.15, HBA 6, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): Cc1ccc2nc(O)c(CN(C)C(=O)c3ccccn3)cc2c1
InChIKey: UXVPLNYGKBQROQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.92, HBA 4, HBD 1, PSA 66.32, QED 0.81
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
InChIKey: SGJMISOKPTWCGI-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 > 117.09 nM (pChEMBL 6.931000232696533)
Descriptors: MW 377.49, ALogP 3.59, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): Clc1ccc(-c2nc(-c3cnccn3)no2)cc1
InChIKey: SYWQQHUTPGARIZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 258.67, ALogP 2.85, HBA 5, HBD 0, PSA 64.7, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)c1
InChIKey: PITSAHNHWFOKRC-INIZCTEOSA-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 414.51, ALogP 3.46, HBA 5, HBD 3, PSA 113.18, QED 0.6
Compound (SMILES): CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc(C(C)CC)cc3)s2)c(=O)n(C)c1=O
InChIKey: HNDSLBXCXOFMOU-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.61, ALogP 4.28, HBA 8, HBD 1, PSA 99.98, QED 0.5
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIKey: WQDZEPBKNCZFOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.42, ALogP 4.47, HBA 5, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: AXMGDJIFGWCFOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 4.46, HBA 4, HBD 0, PSA 57, QED 0.6
Compound (SMILES): CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1-c1nc2ccccc2s1
InChIKey: QMMVPCUJMRNLKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.47, ALogP 5.02, HBA 6, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): O=C1CCCC(=O)C1CS(=O)(=O)c1ccccc1
InChIKey: SBMLWXRTSSBVHA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.32, ALogP 1.4, HBA 4, HBD 0, PSA 68.28, QED 0.78
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C12CCCC2
InChIKey: FPAFCSJYTBJZEP-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 384.89, ALogP 3.85, HBA 6, HBD 2, PSA 102.7, QED 0.76
Compound (SMILES): Cl.Nc1ccc(/N=N\c2ccccc2)c(N)c1
InChIKey: MCTQNEBFZMBRSQ-YFKNTREVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NCCOC)nc(C)nc21
InChIKey: CTDDCOQCCOFKAQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: LTDAZLUZQYJTMB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.79, ALogP 2.78, HBA 7, HBD 2, PSA 97.84, QED 0.75
Compound (SMILES): COc1ccccc1C(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: LXBLCJZINAPNGB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.41, ALogP 3.56, HBA 6, HBD 1, PSA 77.77, QED 0.64
Compound (SMILES): CCc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: CLMGPNXFMNDRDP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.42, ALogP 4.83, HBA 2, HBD 2, PSA 37.28, QED 0.41