lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(/C=C/c3ccccc3)s2)cc1.[Cl-]
InChIKey: HMIIZEFHYWIZQD-FLNCGGNMSA-M
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 633.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.53, ALogP 5.9, HBA 3, HBD 1, PSA 28.8, QED 0.42
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4ccoc4)cc23)cc1
InChIKey: HCVDOQOETCJCDC-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 = 1000 nM (pChEMBL 6)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 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): CCNc1cc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIKey: TZIIWRXQRBBQDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.3, ALogP 1.44, HBA 5, HBD 2, PSA 70.44, QED 0.62
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: AIBQFACZWFGVJN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.43, ALogP 5.91, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCCN3CCCC3)c(C)o2)cc1OC
InChIKey: HTZDZRCLILGQEB-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 449.57, ALogP 2.52, HBA 7, HBD 1, PSA 99.89, QED 0.42
Compound (SMILES): O=C(CN1CCCc2ccccc21)NCCc1ccc(F)cc1
InChIKey: FKHYMEGDFMPEOR-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(C)NCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIKey: HKMOTZXTTGXMCL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 235.37, ALogP 3.38, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: WSCOEDVASNROQD-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 359.93, ALogP 4.29, HBA 2, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIKey: HEUIBKYYPVPDKH-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 473.53, ALogP 2.8, HBA 9, HBD 0, PSA 91.36, QED 0.41
Compound (SMILES): COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: HAEKVMLYYQKZHR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.51, ALogP 2.22, HBA 7, HBD 1, PSA 86.33, QED 0.53
Compound (SMILES): CC(C)N1CCN(Cc2cccc(-c3ccco3)c2)CC1CCO
InChIKey: RVDYIGTWGYRGGN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.39, ALogP 4.75, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): COc1ccccc1OCCCSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12
InChIKey: SPZPFUHOKVBSQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.59, ALogP 4.95, HBA 7, HBD 1, PSA 81.51, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SC2CCCCC2O)n1
InChIKey: DQPQJMNHVCKZCS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.36, ALogP 2.49, HBA 4, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12
InChIKey: RRWDVFOFFYCTIZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 1.32, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): COc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1
InChIKey: IDCLZCHBTCKTCE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.28, ALogP 3.71, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: FUMODKGBISTIJM-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 288.35, ALogP 2.51, HBA 5, HBD 0, PSA 64.2, QED 0.64
Compound (SMILES): COc1ccc2nc(O)c(-c3nnn(-c4ccccc4)n3)cc2c1
InChIKey: BRQSSRYJDNXMHF-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 = 31622.8 nM (pChEMBL 4.5)
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: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5340 nM (pChEMBL 5.271999835968018)
Descriptors: MW 498.02, ALogP 4.89, HBA 6, HBD 1, PSA 76.83, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: KQKUGSMICMZBMO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): N#Cc1ccc(CSCC(=O)O)cc1
InChIKey: YAPZRBCKDSHRQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.25, ALogP 1.88, HBA 3, HBD 1, PSA 61.09, QED 0.82
Compound (SMILES): c1ccc(-c2csc3ncn4nnnc4c23)cc1
InChIKey: RYNISCXTMBMIEG-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 = 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.27, ALogP 3.1, HBA 7, HBD 0, PSA 74.3, QED 0.67
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: IAZHEPVKAKJSKD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 17930.35 nM (pChEMBL 4.75)
Descriptors: MW 397.39, ALogP 3.73, HBA 5, HBD 1, PSA 92.51, QED 0.53
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)ccc1O
InChIKey: WIPGDUPHSWEFEQ-NVNXTCNLSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.43, ALogP 4.69, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: UAMBNEXRYAWHPV-VMPITWQZSA-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 413.78, ALogP 4.56, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): Cc1ccc(CSc2nc(=O)c3c(n2C)NC(=O)CC3c2ccc(OC(C)C)cc2)cc1
InChIKey: DAPJUEJLBHKHLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 449.58, ALogP 4.64, HBA 6, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): CCCOc1cccc(C(=O)Nc2ccc(Br)cc2F)c1
InChIKey: NUSMMHUZMLMAQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.2, ALogP 4.63, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C1CCCO1
InChIKey: PYPKJEBAJJXXHF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Counterscreen for procaspase-3 activators: absorbance-based biochemical high throughput dose response assay for activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 = 20198 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.31, ALogP 2, HBA 6, HBD 1, PSA 111.68, QED 0.52
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: HWSKCTHINYXQRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.51, ALogP 2.12, HBA 8, HBD 1, PSA 128.31, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1
InChIKey: CGVMFRNMQGWPOG-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 485.61, ALogP 3.17, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc(Br)c1O
InChIKey: CKBOUXMZVRHVBS-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 439.31, ALogP 3.67, HBA 5, HBD 3, PSA 96.89, QED 0.62
Compound (SMILES): N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1Cl
InChIKey: ZNQYSHGGZWLSBE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 452.65, ALogP 5.61, HBA 5, HBD 1, PSA 75.01, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccco3)cnn2-c2ccccc2Cl)CC1
InChIKey: OUCYOJHTMAZRNC-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 484.98, ALogP 5.16, HBA 6, HBD 1, PSA 89.6, QED 0.54
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)cc1
InChIKey: NQZVDBLCAOLRGZ-RCCKNPSSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.48, ALogP 2.9, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): COc1cccc(Nc2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c1
InChIKey: YFZPMNWBBFBXBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 4.41, HBA 5, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC(O)CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: YVURUZARVDMIDT-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 458.65, ALogP 5.01, HBA 4, HBD 2, PSA 44.73, QED 0.45
Compound (SMILES): CCn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c2ccccc2c1=O
InChIKey: DTUKUGPJZCOKJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 3.34, HBA 9, HBD 1, PSA 112.41, QED 0.42
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: ZYDMQXKCDBWAEH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 238.31, ALogP 1.68, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CCCCSc1nnc2c(n1)OC(C(=O)c1ccccc1)Nc1ccccc1-2
InChIKey: TXDNQJCIKMRWOE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.48, ALogP 4.44, HBA 7, HBD 1, PSA 77, QED 0.38
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIKey: HMRQFAXEXYNSBE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.41, ALogP 2.87, HBA 8, HBD 1, PSA 90.13, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cccnc2)cc1
InChIKey: SXSYXBHXNOLTCZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.22, ALogP 2.57, HBA 4, HBD 0, PSA 65.26, QED 0.6
Compound (SMILES): Clc1ccccc1Cn1nnc2c(N3CCOCC3)nc(C3CC3)nc21
InChIKey: GAEQACQSWHWTJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.84, ALogP 2.64, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCCCC3)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: WFIGXOUDPQRRAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.5, ALogP 5.74, HBA 5, HBD 2, PSA 62.83, QED 0.44
Compound (SMILES): CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O
InChIKey: ODGYKELXYGLKHL-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 377.36, ALogP 2.46, HBA 7, HBD 0, PSA 102.6, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: DGJWHEJALLXRRL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.91, ALogP 5.89, HBA 5, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIKey: HKRBXLITKWGPCH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.37, ALogP 3.89, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PXGMSVZVCFYENI-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 502.44, ALogP 5.69, HBA 4, HBD 0, PSA 63.68, QED 0.44
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: 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 300.34, ALogP 3.22, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1
InChIKey: VMUOZWVMFSPOHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.24, ALogP 2.89, HBA 5, HBD 2, PSA 88.5, QED 0.76
Compound (SMILES): CC1(CCc2ccccc2)N=C(S)N(c2ccc(Cl)cc2)N1
InChIKey: SRYZLHOQNKMAKS-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 331.87, ALogP 4.3, HBA 3, HBD 2, PSA 27.63, QED 0.82
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc(O)c2c(n1)CCC2
InChIKey: LVKSOBNDWLMJCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.87, ALogP 4.58, HBA 6, HBD 1, PSA 72.04, QED 0.53
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(Br)c1OC
InChIKey: NFAKONTXGKGGFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.32, ALogP 3.95, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1OC
InChIKey: GLYRDWPDDMKFDU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.4, ALogP 3.87, HBA 5, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: YIVAVZMWJBOEIM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.5, ALogP 3.78, HBA 7, HBD 2, PSA 114.19, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1
InChIKey: CVNBJBNNERSUOX-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 491.43, ALogP 5.01, HBA 4, HBD 1, PSA 66.48, QED 0.51
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 452.59, ALogP 5.47, HBA 9, HBD 0, PSA 73.81, QED 0.26
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
InChIKey: QHWZAVGWRMLZRW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.56, ALogP 3.38, HBA 8, HBD 0, PSA 99.44, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)CCS2
InChIKey: RCMSOYBUDXIVHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.56, ALogP 5.05, HBA 4, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1
InChIKey: CKAFCEJUHNMRHZ-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 365.4, ALogP 4.06, HBA 5, HBD 1, PSA 83.6, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc(N3CCNCC3)c3ccccc3n2)cc1
InChIKey: LGZKYNWCPRIVDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1OCc1cc(C(=O)O)oc1C
InChIKey: KSQVYRZSGXKBCD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.3, ALogP 2.58, HBA 6, HBD 2, PSA 115.43, QED 0.79
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)c2cnn(CC)c2)C1
InChIKey: BJGAJSLAFMHIEZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.47, ALogP 2.93, HBA 5, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): O=C(NN=C1CCCCCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: TUYJDSGJJMYYJL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.47, ALogP 4.98, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)NC2=O)ccc1O
InChIKey: RKUZKQLXNHPGSY-PDGQHHTCSA-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 436.49, ALogP 3.09, HBA 8, HBD 2, PSA 97.85, QED 0.61
Compound (SMILES): Cc1ccc(Cl)c2sc(N3CCN(C(=O)C4CC4)CC3)nc12
InChIKey: QKMYPALOTZGVAL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.86, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CN1c2ccccc2C(O)=C(C(=O)Nc2ccccc2)S1(=O)=O
InChIKey: CLKKWQOKQDVKQN-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.37, ALogP 2.33, HBA 4, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)n1
InChIKey: VIJWAQOWZAKQKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.5, ALogP 1.78, HBA 6, HBD 1, PSA 97.19, QED 0.86
Compound (SMILES): CN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3
InChIKey: LATZCJVBUNOHSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.49, ALogP 1.99, HBA 8, HBD 1, PSA 74.61, QED 0.74
Compound (SMILES): Cc1cc(NC2CCCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: FCUKOCKCWNINSV-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 = 49289 nM (pChEMBL 4.309999942779541)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1cccnc1
InChIKey: TWDKAMVLVSGLEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.44, ALogP 2.38, HBA 5, HBD 0, PSA 62.63, QED 0.86
Compound (SMILES): O=C(CSc1nnc2ccccn12)N1CCc2ccccc2C1
InChIKey: ONBFIMNJWMDISZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 2.41, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1
InChIKey: YJBJHCHLDSUXCD-ACCUITESSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.57, ALogP 2.36, HBA 6, HBD 1, PSA 95.75, QED 0.75
Compound (SMILES): NC(=NOCc1cccc([N+](=O)[O-])c1)c1nonc1N
InChIKey: TVOGAWOCEBSXMF-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 278.23, ALogP 0.4, HBA 8, HBD 2, PSA 155.69, QED 0.34
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1cccnc1
InChIKey: AZPYUTTUFFOFQX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 249.34, ALogP 1.58, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CC(=O)c1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2
InChIKey: RIRYGERFWHUZBT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 250.3, ALogP 3.66, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: IEIZQWBKZVZJAU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 307.35, ALogP 3.44, HBA 4, HBD 0, PSA 48.3, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)CC2)c1
InChIKey: LDIVQGGMAYXCQY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.57, ALogP 3.97, HBA 6, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): CCCN1CN(Cc2ccccc2)CC2=C1CC(C)(C)CC2=O.Cl
InChIKey: FVEUDSXLERAMKO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.46, ALogP 3.81, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: UFOISNNFDATRKA-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 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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.35, ALogP 3.05, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: HHDMAKDBPXTCHI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.45, ALogP 3.56, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: AFXGTOKQHYHJBU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.68, ALogP 5.29, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1.Cl
InChIKey: SUVOUDMHQHUTGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.37, ALogP 2.1, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1
InChIKey: FGBQJXHRXVVQDB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.71, ALogP 4.85, HBA 6, HBD 1, PSA 51.71, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(SC)ns2)cc1
InChIKey: ITFXRGLPMSKVAU-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 327.46, ALogP 3, HBA 7, HBD 1, PSA 64.11, QED 0.82