lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC2Nc3cc(C)nn3S2)cc1
InChIKey: ZNUKTHHHPBSRBO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.37, ALogP 3.07, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: IUXSSXAYWVSULX-JLHYYAGUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.79, ALogP 3.04, HBA 4, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)NCc1ccco1
InChIKey: VRXCVKFJHQNQHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.4, ALogP 2.18, HBA 6, HBD 3, PSA 112.91, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: ZZVPDNHZSJXCLH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.62, HBA 6, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1-c1ccccc1
InChIKey: PAJMQNXHACIZEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 4.55, HBA 5, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: NNYKASCGRBDZRI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 13238 nM (pChEMBL 4.880000114440918)
Descriptors: MW 271.34, ALogP 2.73, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): CCOCC(=O)Nc1nc2ccccc2s1
InChIKey: STHIFAQXTIMLIN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.3, ALogP 2.27, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)c1nc2ccccc2s1
InChIKey: FEGRXWKXYVKSOA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.33, ALogP 3.72, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIKey: BVOZEUPHOVPVDL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 2.17, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): c1ccc(SC(Sc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: CTZRGBQIQAQJIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 352.48, ALogP 6, HBA 4, HBD 0, PSA 18.46, QED 0.41
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: MOIBKAJHAYFOCT-SLEBQGDGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.54, ALogP 5.67, HBA 8, HBD 1, PSA 99.08, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)nnn1-c1nonc1N
InChIKey: ROJNXRWXKXAUPJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.32, ALogP 0.56, HBA 8, HBD 1, PSA 115.96, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)NCc3ccc(Cl)cc3)sc2n1
InChIKey: KPLGXQHDRPSAES-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.41, ALogP 6.4, HBA 4, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): CCc1ccc2[nH]c(O)c(N=Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: LSWUQVQKEXUPFR-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 348.43, ALogP 5.97, HBA 5, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1cccnc1N2
InChIKey: OIUJVUKXAYFBLI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 2.7, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1cccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c1
InChIKey: WZSYAWORXMMYBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: ATEJGFGNAZEPEK-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 = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.49, ALogP 2.65, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Fc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1
InChIKey: HTJYHALJFVSQTD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.5, ALogP 4.87, HBA 9, HBD 0, PSA 82.52, QED 0.35
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1
InChIKey: DHRAYIXXPBNDHS-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 424.59, ALogP 4.44, HBA 4, HBD 2, PSA 68.7, QED 0.69
Compound (SMILES): O=c1c2ccccc2c(=O)n(Cc2ccccc2)n1Cc1ccccc1
InChIKey: MYMBBQVSFMHQEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 3.26, HBA 4, HBD 0, PSA 44, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2nnn(CC(=O)Nc3ccccc3N3CCOCC3)n2)cc1
InChIKey: SASDCBJYMSBVNQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.48, ALogP 1.88, HBA 8, HBD 1, PSA 88.41, QED 0.67
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1
InChIKey: QLRVSADJZREDAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.35, ALogP 2.22, HBA 8, HBD 0, PSA 86.97, QED 0.53
Compound (SMILES): COc1ccc(CCNc2ncnc3sc(C)cc23)cc1OC.Cl
InChIKey: PYRMFONFWQTEGD-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 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.43, ALogP 3.67, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIKey: LOQLRFNYEDDFPA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.39, ALogP 3.59, HBA 6, HBD 1, PSA 89.31, QED 0.38
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)NCc3ccccc3)c(O)nc2c1C
InChIKey: HDMHXBLOPCWJEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.49, ALogP 5.06, HBA 4, HBD 2, PSA 78.6, QED 0.46
Compound (SMILES): CCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIKey: XEDLXQLEIVGXBL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 2, HBA 5, HBD 0, PSA 47.78, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1
InChIKey: IOWHNNUEAIMNRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 399.47, ALogP 1.89, HBA 5, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): CCC1C(=O)NCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIKey: FUSSCZQVVQIIPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.47, ALogP 4.03, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)N4CCOCC4)cc3nn1-2
InChIKey: NOXWXFLSEQRDGY-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 2.7, HBA 5, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1
InChIKey: IQKRPCXQIIDAJK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.75, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1
InChIKey: QMOKNBPLCPRUGS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 322.41, ALogP 4.42, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccco1
InChIKey: VCKBPCVHHMGDQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cc1ccc(OCCSc2ncccn2)c(C)c1
InChIKey: VBXWHUZALJAKGS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 260.36, ALogP 3.26, HBA 4, HBD 0, PSA 35.01, QED 0.47
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IABFDDNEPOYCSP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6666 nM (pChEMBL 5.179999828338623)
Descriptors: MW 365.35, ALogP 2.59, HBA 5, HBD 2, PSA 110.57, QED 0.53
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OC(=O)c1ccco1
InChIKey: PVELTAHFISDMMS-RVDMUPIBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.38, ALogP 4.45, HBA 6, HBD 1, PSA 101.14, QED 0.31
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: WFGSCPLXPFCAII-CAMSTOTOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.38, ALogP 4.36, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(O)n2)cc1
InChIKey: DPEBWSHEZJTXLR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.23, ALogP 3.65, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1
InChIKey: YPJWGZNPZJJKFS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.47, ALogP 2.61, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: ZBDHKZANGFQEME-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.47, ALogP 4.39, HBA 6, HBD 1, PSA 69.68, QED 0.57
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)NC[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1
InChIKey: CBJAXLVQLSPOSC-RABLLNBGSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.26, ALogP 2.08, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): COCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1
InChIKey: XCMCCPRYMGLBMV-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 352.39, ALogP 3.13, HBA 5, HBD 1, PSA 71.89, QED 0.74
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: MZPAIAIQWSLVAU-SANMLTNESA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.54, ALogP 4.19, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNc1cccc2ccccc12
InChIKey: OZFNMQQKZASEPI-GXDHUFHOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.42, ALogP 2.05, HBA 5, HBD 3, PSA 73.47, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1
InChIKey: KSEMQYWKFQVZIB-UVTDQMKNSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.34, ALogP 2.57, HBA 4, HBD 1, PSA 69.27, QED 0.68
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC(C)C2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: YPJKYBSCZLMZHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 541.64, ALogP 6.27, HBA 6, HBD 0, PSA 78.21, QED 0.24
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: RVBRQEAEFLWTFN-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.45, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c(OC)c1
InChIKey: VXDACCBZBZFLHE-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 334.36, ALogP 1.25, HBA 7, HBD 1, PSA 97.41, QED 0.82
Compound (SMILES): COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: YHBDKIJNCJATRF-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.54, ALogP 5.55, HBA 6, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2F)c2ccccc21)c1c(F)cccc1F
InChIKey: XQIPXGBPLYVWAO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29916 nM (pChEMBL 4.52400016784668)
Descriptors: MW 440.49, ALogP 5.78, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
InChIKey: OUFODYCVMGVEJG-YPKPFQOOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.44, ALogP 2.26, HBA 6, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3s2)s1
InChIKey: ZUYVBHYVAUAAQA-CMDGGOBGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.38, ALogP 4.84, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): CN(C)c1nc(Oc2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)nc(N(C)C)n1
InChIKey: KVLCNGFJNSDBMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.47, ALogP 2.59, HBA 9, HBD 1, PSA 109.78, QED 0.53
Compound (SMILES): Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
InChIKey: LLPMAOBOEQFPRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.45, ALogP 7.18, HBA 4, HBD 0, PSA 44.76, QED 0.4
Compound (SMILES): CN1C(=C2C(=O)OC(C)(C)OC2=O)Sc2ccccc21
InChIKey: GENLEIDNZUMQBI-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.33, ALogP 2.28, HBA 6, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): Cn1c(CCc2ccc(N)cc2)nc2ccccc21
InChIKey: UYYUYDDKLNGZQL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.33, ALogP 2.94, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): COc1ccc2nc(O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: WTTQSPAZSJEXCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 3.36, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): COc1ccccc1C1=NN(C(S)=Nc2ccccc2)C(c2ccco2)C1
InChIKey: ZVUHIVNFXILDTP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.47, ALogP 5.06, HBA 4, HBD 1, PSA 50.33, QED 0.39
Compound (SMILES): CC(C)(C)NN=C(S)Nc1cccc(F)c1
InChIKey: MJUSVAAVXBETHH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 241.34, ALogP 2.83, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LOPPIYYPPWGJMA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.34, ALogP 3.17, HBA 7, HBD 0, PSA 92.68, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4csc(-c5ccncc5)n4)c3)cc2C(F)(F)F)CC1
InChIKey: QQDNLIYHAPTPTP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 33630 nM (pChEMBL 4.46999979019165)
Descriptors: MW 608.69, ALogP 6.17, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1C
InChIKey: JKNLGMFKGWOASH-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 314.41, ALogP 3.93, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: AEPAXENJNXMEQN-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.5, ALogP 4.76, HBA 8, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)C1COc2ccccc2O1
InChIKey: UQGXWGVQAVBUGD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.56, ALogP 3.37, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2nc3cc(Br)cnc3n12
InChIKey: OJWCRZGASOCMRF-YHYXMXQVSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 348.18, ALogP 2.21, HBA 6, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): COc1ccc(N=C(S)Nc2ccccn2)c(OC)c1
InChIKey: DTQOBAGJSYGSOW-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 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): CCOc1ccc(-c2nnc(S)o2)cc1
InChIKey: CVOZYGITIHHWNM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.27, ALogP 2.42, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
InChIKey: QZALBQGCDGAQSA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 315.29, ALogP 3.01, HBA 5, HBD 2, PSA 102.73, QED 0.67
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: YQKNZCVLPUOTLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.44, ALogP 4.1, HBA 6, HBD 0, PSA 69.9, QED 0.5
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1CCc1ccccc1
InChIKey: VRQIXINPUYECGR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.37, ALogP 3.22, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: DPLVOPYZUMUTDL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-UPHRSURJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1
InChIKey: HCVDOQOETCJCDC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: XBSGWQBOFDYTHX-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 341.79, ALogP 4.54, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1OCC
InChIKey: RVIDAIJEYKGRSD-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 340.38, ALogP 4.21, HBA 6, HBD 0, PSA 66.61, QED 0.64
Compound (SMILES): CC(C)N1CCN(Cc2cccc(-c3ccco3)c2)CC1CCO
InChIKey: RVDYIGTWGYRGGN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.46, ALogP 3.22, HBA 4, HBD 1, PSA 39.85, QED 0.88
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)cc1C
InChIKey: NKXGKGPZUANCIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.48, ALogP 3.72, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccc(-c2ccccc2)cc1
InChIKey: OYDANQSNSRNCIO-GNLJQLLCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.56, ALogP 6.71, HBA 2, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: WCCHLKANERBZME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.35, ALogP 3.8, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: MIGOZOUJAOVMKM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6221 nM (pChEMBL 5.210000038146973)
Descriptors: MW 294.39, ALogP 4.75, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): COc1ccc2nc(O)c(-c3nnn(-c4ccccc4)n3)cc2c1
InChIKey: BRQSSRYJDNXMHF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.32, ALogP 2.59, HBA 7, HBD 1, PSA 85.95, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1OC
InChIKey: XKASPWGJHVQHDB-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.02, ALogP 4.89, HBA 6, HBD 1, PSA 76.83, QED 0.45
Compound (SMILES): c1ccc(-c2csc3ncn4nnnc4c23)cc1
InChIKey: RYNISCXTMBMIEG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.29, ALogP 2.4, HBA 6, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2
InChIKey: MPQYNYQMIXZBOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.27, ALogP 3.1, HBA 7, HBD 0, PSA 74.3, QED 0.67
Compound (SMILES): N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl
InChIKey: ZNQYSHGGZWLSBE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.65, ALogP 5.61, HBA 5, HBD 1, PSA 75.01, QED 0.58
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC(O)CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: YVURUZARVDMIDT-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 458.65, ALogP 5.01, HBA 4, HBD 2, PSA 44.73, QED 0.45
Compound (SMILES): CCCCSc1nnc2c(n1)OC(C(=O)c1ccccc1)Nc1ccccc1-2
InChIKey: TXDNQJCIKMRWOE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 392.48, ALogP 4.44, HBA 7, HBD 1, PSA 77, QED 0.38
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: KKJIECGDFVUIQK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.34, ALogP 3.22, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CC1(CCc2ccccc2)N=C(S)N(c2ccc(Cl)cc2)N1
InChIKey: SRYZLHOQNKMAKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.87, ALogP 4.3, HBA 3, HBD 2, PSA 27.63, QED 0.82
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: MYXNWGACZJSMBT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1Cc1ccco1
InChIKey: KBUQWKKMMAIIRE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.36, ALogP 5.14, HBA 8, HBD 0, PSA 86.95, QED 0.24
Compound (SMILES): Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIKey: GAXSIFUVFBJBBK-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 452.59, ALogP 5.47, HBA 9, HBD 0, PSA 73.81, QED 0.26
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCNCC3)c3ccccc3n2)cc1
InChIKey: LGZKYNWCPRIVDT-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): COc1cc(/C=C2\SC(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)NC2=O)ccc1O
InChIKey: RKUZKQLXNHPGSY-PDGQHHTCSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  38680 nM (pChEMBL 4.413000106811523)
Descriptors: MW 436.49, ALogP 3.09, HBA 8, HBD 2, PSA 97.85, QED 0.61
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: UFOISNNFDATRKA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.48, ALogP 2.22, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCC12OC(=N)C(C#N)(C1C)C(C#N)(C#N)C(c1ccccc1)O2
InChIKey: DGIUXQKRNRYSEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.05, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: AFXGTOKQHYHJBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.68, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.71