lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc(N)ccc2n1
InChIKey: TYJFYUVDUUACKX-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): CCSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1
InChIKey: ZPBVJWMGLGQORP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.5, ALogP 3.39, HBA 7, HBD 1, PSA 85.09, QED 0.63
Compound (SMILES): O=C1COc2ccc(C(=O)CCl)cc2N1
InChIKey: MIAHXWVABDHISZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 225.63, ALogP 1.44, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCc3ccccc3C2)s1
InChIKey: WAORCEVSIRLDJN-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 476.65, ALogP 4.03, HBA 7, HBD 0, PSA 84.41, QED 0.53
Compound (SMILES): CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: HAUQIWOBYGUGLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.42, ALogP 3.61, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: RUOJVNPMEQZKMW-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 338.41, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MRWXACSTFXYYMV-FDDDBJFASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 252.23, ALogP -1.56, HBA 8, HBD 3, PSA 113.52, QED 0.59
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1
InChIKey: FJQADEHMIMENRE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.31, ALogP 3.81, HBA 6, HBD 1, PSA 81.27, QED 0.61
Compound (SMILES): O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1
InChIKey: AGCXWRBNCJJTAU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): CN1C(CC(=O)Nc2ccc(Br)cc2)c2ccccc2CC1(C)C
InChIKey: YPVMVWFHOJLRSK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 387.32, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cl.c1coc(CN2CCN(C(c3cccs3)c3nnnn3C3CCCC3)CC2)c1
InChIKey: GKWCHIJMUNZGAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.54, ALogP 3.35, HBA 8, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): Cn1ncc2c(ON=C(N)c3ccc(C(F)(F)F)cc3)ncnc21
InChIKey: HUKVEFAIURNYTG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.28, ALogP 2.08, HBA 6, HBD 1, PSA 91.21, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: YPSOIWDVVYFYDP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.49, ALogP 4.09, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3)c(O)nc2c1
InChIKey: GVLPPLYACLUDJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 4.69, HBA 4, HBD 1, PSA 66.57, QED 0.57
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIKey: YJXQXNMNLWGBKZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.23, ALogP 4.2, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(O)CC(c3ccc(N(C)C)cc3)CC2=N1
InChIKey: YUQKGNKYUPRVLM-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 490.6, ALogP 5.58, HBA 7, HBD 1, PSA 84.5, QED 0.53
Compound (SMILES): CCN=C(S)Nc1ccc(N(c2ccccc2)C(C)C)cc1
InChIKey: ROCHHJNADQTSRD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.47, ALogP 4.95, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): Cc1ccccc1CSc1n[nH]c(NS(=O)(=O)c2ccccc2)n1
InChIKey: SQEQUMCFJAHDQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.46, ALogP 3.21, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCc2ccccc2C1.Cl
InChIKey: GDPFDWHJUMGEBE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.52, ALogP 3.68, HBA 7, HBD 1, PSA 76.3, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1
InChIKey: JISUWGUTYVGVCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 1.55, HBA 3, HBD 3, PSA 91.42, QED 0.77
Compound (SMILES): Cc1c(C(=O)NCC(C)C)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: CYTXIXUJSGUOLD-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 331.42, ALogP 3.9, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc(Br)cc1Cl
InChIKey: BVNTYTGKKBBARC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.75, ALogP 5.73, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)N1c2ccccc2CC1C
InChIKey: RUTPMPRKXUCPQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.86, HBA 5, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1
InChIKey: GCKXHVUYWJZCDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 5.87, HBA 6, HBD 2, PSA 98.62, QED 0.6
Compound (SMILES): CN(C)c1ccc(CN(Cc2ccco2)C(=O)COc2ccc(F)cc2)cc1
InChIKey: FETBUYZLIXFJEQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.44, ALogP 4.09, HBA 4, HBD 0, PSA 45.92, QED 0.59
Compound (SMILES): Clc1ccc2[nH]cc(-c3nnnn3-c3ccccc3)c2c1
InChIKey: PXIVFERFHLBIGX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.73, ALogP 3.46, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)o1)N1CCN(c2ccccn2)CC1
InChIKey: ADYWJMKZOMPJEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 3.04, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): Oc1cccc(C(=S)N2CCCCC2)c1
InChIKey: OCLDLRSSRNPRIZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 221.32, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=S1(=O)CCN(CCc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)CC1
InChIKey: BPJVHYKTKRZBIP-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 12932 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.39, ALogP 4.27, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1
InChIKey: BEYBXQIASVJNJQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.38, ALogP 3.29, HBA 7, HBD 0, PSA 65.44, QED 0.74
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccoc1
InChIKey: ADNOXOWDUJCUFH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 244.28, ALogP 1.5, HBA 6, HBD 2, PSA 112.76, QED 0.77
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(CC)cc4cc3c2N)n1
InChIKey: SSHBTZCBVINOGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 4.41, HBA 8, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): CN(C)C=O.COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)cc1OC
InChIKey: VBKNKUSVFLXBLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 557.56
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1
InChIKey: PMOHVCODQMBSET-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 411.94, ALogP 4.06, HBA 6, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: ZPMPGEUQCXJLFE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.86, ALogP 3.95, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCN(c2cnccn2)CC1
InChIKey: KUQZFRWOLWTNRV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.83, ALogP 2.8, HBA 7, HBD 0, PSA 84.59, QED 0.63
Compound (SMILES): COn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: XXGZDOJYJXZHSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.81, ALogP 3.4, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): Cc1cc2nc(/C(C#N)=C/c3ccncc3)[nH]c2cc1C
InChIKey: XUPIUNPCYNIZCO-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.33, ALogP 3.64, HBA 3, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NC(CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIKey: VBVIBYBKRFPTCY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.38, ALogP 3.89, HBA 7, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c1ccccc1n2C
InChIKey: AVNDNAMWRXRLEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.26, ALogP 3.34, HBA 2, HBD 0, PSA 14.16, QED 0.6
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1
InChIKey: RZCXDEKMQAPMTE-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 360.41, ALogP 3.38, HBA 4, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1
InChIKey: HFYCAENNEUKTHZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.45, ALogP 4.52, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CNCC/C=C\c1cccnc1
InChIKey: JUOSGGQXEBBCJB-DJWKRKHSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)n(C2CC(C)(C)NC(C)(C)C2)c2nc3ccccc3nc12
InChIKey: MHECXTVMJIIFES-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.51, ALogP 3.83, HBA 7, HBD 2, PSA 95.06, QED 0.65
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc12
InChIKey: OHQQJGGBAIQLIM-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 353.84, ALogP 5.94, HBA 5, HBD 2, PSA 79.42, QED 0.45
Compound (SMILES): CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: SQRWTMYJPJKDHW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.41, ALogP 4.45, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)CCl)c1
InChIKey: FKHCQUXRYRIDMR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 273.76, ALogP 3.77, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/CCCN2C)OC1=S
InChIKey: YADMFLGOGVPZGG-LFPVQMOXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.34, ALogP 1.64, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: IFCUQTPPRUBCNR-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 452.34, ALogP 4.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: VLURKHBTSLQPKN-GRSHGNNSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.52, ALogP 2.95, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): CC(=O)c1c(NCc2ccccc2)nc(=O)n(-c2ccccc2)c1C
InChIKey: DEIVIPIPMMRDPG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.39, ALogP 3.36, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: BMAHKRXMGOCFFI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.26, ALogP 2.96, HBA 4, HBD 1, PSA 68.9, QED 0.87
Compound (SMILES): CC(C)CC1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: KLEHPSKPKZWBSH-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 234.33, ALogP 1.78, HBA 5, HBD 2, PSA 99.62, QED 0.76
Compound (SMILES): COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1
InChIKey: OJKNUSIODIGQSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.37, ALogP 2.74, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O
InChIKey: CBINJUNABZRPCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.51, ALogP 1.62, HBA 9, HBD 2, PSA 103.31, QED 0.59
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C2(CCCCC2)NC1=O
InChIKey: OXBBAIOVUJJDDT-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 299.4, ALogP 2.95, HBA 4, HBD 2, PSA 56.13, QED 0.78
Compound (SMILES): Cc1ccc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: DYXJANZWCBWYFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.33, ALogP 4.22, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2ncc3ccccn23)c1.O=C(O)C(=O)O
InChIKey: OVDLMWLVESDNON-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)c(C#N)cc2c1
InChIKey: OWTHIHRUQJBGPQ-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 369.49, ALogP 4, HBA 5, HBD 0, PSA 66.22, QED 0.75
Compound (SMILES): CN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: UXNPKIAJFNEKGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.47, ALogP 2.3, HBA 7, HBD 0, PSA 106.78, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: YOSZDYDIJIRNHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.35, ALogP 3.44, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C#N
InChIKey: MHMRCQPNANOZCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.44, ALogP 4.22, HBA 5, HBD 1, PSA 70.71, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(CNC2CCCCC2)c1O
InChIKey: DVMJYVSFWOSELO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 275.44, ALogP 4.42, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc2n(n1)C(c1ccccc1Cl)Nc1ccccc1-2
InChIKey: VOSCGFYSRVRRKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.77, ALogP 4.48, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: WZNIABDDMYGFJI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.48, ALogP 3.42, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1Cc1ccccc1
InChIKey: NOLIVVITMKSPHK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 285.35, ALogP 3.42, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: OXEOALIFDWRIMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 1.44, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: OWDIHOQHCDPEGA-PCCBWWKXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.67, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2ccc(-n3cnnn3)cc2)n1
InChIKey: XOGCPQKIXHFAQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.37, ALogP 1.59, HBA 9, HBD 1, PSA 116.3, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
InChIKey: VVCQYAOMTCMKAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.91, ALogP 4.24, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: OFWCBKFOXFDIHH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.48, ALogP 5.13, HBA 5, HBD 1, PSA 48.31, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
InChIKey: WPFPJXRCRJKPOC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.43, ALogP 2.55, HBA 7, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: QVDCXKXPGOYDKI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 5.15, HBA 4, HBD 2, PSA 74.58, QED 0.77
Compound (SMILES): O=C(CSCc1ccccc1)N1CCc2ccccc21
InChIKey: LSQHNPGIDLXKOQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 283.4, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIKey: WMQLPZYEQUYZNX-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Identification of CSNK1A1 Inhibitors: In order to identify inhibitors of CSNK1A1, the CSNK1A1 knockdown signatures in CMap were compared to all CMap compound signatures, and resultant compounds were ranked by strength of signature similarity. The top ranked compound from this analysis (compound 1) was predicted to act as a CSNK1A1 inhibitor.The CMap prediction was confirmed using Kinomescan (FIG. 1 ). Compound 1 bound to only six out of over 400 kinases tested in the assay, including CSNK1A1.
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 393.49, ALogP 2.86, HBA 7, HBD 0, PSA 82.35, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(OC)nc1
InChIKey: NZPJYPUIAUITOK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.32, ALogP 3.13, HBA 4, HBD 2, PSA 72.48, QED 0.89
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O
InChIKey: QWNWPEYTWPYOGT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.54, ALogP 2.92, HBA 8, HBD 0, PSA 80.46, QED 0.61
Compound (SMILES): Cc1nn2c(N3CCN(c4ccccn4)CC3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: ORPBHPCDRSTPAS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 4.55, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): C=CCOc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIKey: ZOVZWGOWOVVTJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.49, ALogP 5.79, HBA 3, HBD 4, PSA 115.41, QED 0.22
Compound (SMILES): On1c2c(c3c4nonc4ccc31)CCCC2
InChIKey: RCEZSSSRORSGPX-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 229.24, ALogP 2.29, HBA 5, HBD 1, PSA 64.08, QED 0.6
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: DUTKEQBTMRWRAC-DHZHZOJOSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1
InChIKey: VZXVOBLGRSMRPJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.86, ALogP 4.42, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1
InChIKey: UOMHXJATZSSWTG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 77.4, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc2c1
InChIKey: QFTJMDXQIISZOP-RVDMUPIBSA-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 = 1749.11 nM (pChEMBL 5.760000228881836)
Descriptors: MW 370.37, ALogP 5.1, HBA 5, HBD 1, PSA 108.75, QED 0.31
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(=O)n(C)c1=O
InChIKey: QWKBQUCRFJNCKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 546.42, ALogP 3.41, HBA 9, HBD 1, PSA 126.28, QED 0.29
Compound (SMILES): Clc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: XZFSXQUAXGRWDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.79, ALogP 4.17, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1
InChIKey: UTNUJGTYOGFMDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.37, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Br)o1
InChIKey: WVZSFVQRCMVHLP-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 298.18, ALogP 3.66, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: NGSJBFYUOILSOB-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 400.53, ALogP 4.17, HBA 7, HBD 0, PSA 80.05, QED 0.39
Compound (SMILES): CC(C)CC1(C(=O)NCCc2c[nH]c3ccccc23)C=CCN1C(=O)c1ccccc1
InChIKey: ZDCKRWIBMKUEAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.54, ALogP 4.32, HBA 2, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): Cl.c1ccc(-c2nc(NCc3ccco3)c3oc4ccccc4c3n2)cc1
InChIKey: ALXRQBIDGDYTAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.37, ALogP 5.25, HBA 5, HBD 1, PSA 64.09, QED 0.48