lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: FKLCSZODYQCFMJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.36, ALogP 2.49, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC
InChIKey: ATSRANBATBLSQF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.38, ALogP 2.54, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): COC(=O)C1SCC2C(=O)N(Cc3ccccc3)CC(=O)N21
InChIKey: VCXUJZJMURAMLH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.37, ALogP 0.47, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)s2)o1)C1CC1
InChIKey: KAIKRNUNYPTUSB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.71, ALogP 2.8, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)cc(C)c3C#N)ccc21
InChIKey: ABWJGLLMSODQQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.49, ALogP 3.13, HBA 6, HBD 1, PSA 96.89, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cn(C)c4ccc(S(=O)(=O)N(C)C)cc4c3=O)CC2)c1
InChIKey: YIFZDTTXNYWSDI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.61, ALogP 2.37, HBA 6, HBD 0, PSA 82.93, QED 0.57
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: QVMKPUKWXFLZJO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 310.81, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCc1ccc(OCCCC(=O)NCc2ccccc2)cc1
InChIKey: RKFFENMMJOAMJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.4, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: QGDLXWREUVYOAV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.88, ALogP 1.58, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): NC(=O)c1cnn(-c2ccc3ccccc3c2)c1N
InChIKey: UHCVZVFBWOYEPO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.28, ALogP 1.71, HBA 4, HBD 2, PSA 86.93, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2C(F)(F)F)c1
InChIKey: NXHNXFAQGFCVEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.96, ALogP 5.14, HBA 5, HBD 1, PSA 84.3, QED 0.47
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1
InChIKey: JKYUXFMRQHVOPG-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 454.53, ALogP 3.64, HBA 7, HBD 0, PSA 74.69, QED 0.46
Compound (SMILES): CN1CCN(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)CC1
InChIKey: ZCLSWANBIMRYSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.88, ALogP 3.45, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
InChIKey: IUAXNJRDRINNMZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.36, ALogP 1.75, HBA 7, HBD 3, PSA 122.71, QED 0.61
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1
InChIKey: VAIZGRHGTTXVLK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 3.16, HBA 5, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(SCC(=O)NC(C)(C)C)s1
InChIKey: SAIHQGQLEFHPJX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 376.57, ALogP 2.55, HBA 7, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: MWOGFXQEYSUZBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 4.67, HBA 3, HBD 2, PSA 84.27, QED 0.64
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc(S)n1
InChIKey: KJGKPCDBISZDKP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.33, ALogP 0.83, HBA 5, HBD 1, PSA 32.26, QED 0.57
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: RESAGEHBECDWQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.56, ALogP 4.21, HBA 5, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccccc3)CC1)c(C)n2C
InChIKey: JBDYXBKYNGMZKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.49, ALogP 3.5, HBA 5, HBD 0, PSA 37.71, QED 0.64
Compound (SMILES): COc1ccc(-c2nnnn2C(C)C)cc1S(=O)(=O)Nc1ccccc1
InChIKey: AMQIJFKWIFCAJI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.44, ALogP 2.73, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)Cc1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: HVURVRHGLRHNFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.87, ALogP 4.13, HBA 3, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)NC(C)CC)cc1
InChIKey: AXLAZAFBFRWKPT-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 236.31, ALogP 3.01, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COCCNC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: LJPLLNPFJZMOME-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 361.4, ALogP 2.64, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)nn1C(C)(C)C
InChIKey: IJHXLCIYSUIQPQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 257.34, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCC(C)N1CCCC1C(=O)Nc1c(C)cc(C)cc1C.Cl
InChIKey: GRDXXDHXYZGCQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.44, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: NKAVWUVAWXQEAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.53, ALogP 2.28, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)N2CCc3ccccc32)c1
InChIKey: PZHTZOQURXOWFN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCCCc1ccc(NC(=O)CSCc2cc(O)[nH]n2)cc1
InChIKey: SNJFYWSESAJACX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 3.33, HBA 4, HBD 3, PSA 78.01, QED 0.7
Compound (SMILES): Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1
InChIKey: UWNYGWXXKGLNQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.89, ALogP 5.51, HBA 5, HBD 0, PSA 52.08, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)NCc3ccc(F)cc3)nc2c1
InChIKey: YSTKVZWNZBRSQX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 3.42, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1O
InChIKey: ILIAJBZVIDXNAI-UXBLZVDNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.3, ALogP 0.86, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: KOTGFASVBWSAIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 285.23, ALogP 2.54, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1
InChIKey: LGDNRRBGLSOJJM-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 447.5, ALogP 4.9, HBA 7, HBD 0, PSA 74.83, QED 0.39
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3)nc12
InChIKey: FHUSGEPSRGPTIY-XSFVSMFZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.93, ALogP 4.79, HBA 7, HBD 0, PSA 101.53, QED 0.38
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)N2CCCC2)C1.O=C(O)C(=O)O
InChIKey: NBBYUJMJTDBBNT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.47, ALogP 2.55, HBA 5, HBD 0, PSA 51.24, QED 0.78
Compound (SMILES): CCCCN1C(=O)C2NN=C(C(=O)OCC)C2C1=O
InChIKey: YXZHJOOXNVZNML-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.29, ALogP -0.34, HBA 6, HBD 1, PSA 88.07, QED 0.54
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)C1C
InChIKey: UFUSSDMRTRUELO-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 378.47, ALogP 1.65, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1
InChIKey: ZEMLDKXFPNBFGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 1.23, HBA 8, HBD 0, PSA 92.66, QED 0.54
Compound (SMILES): CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: QZQVNIGHLYUJII-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.76, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: FLXKCXSIGNTYBX-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 298.39, ALogP 4.64, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: DNXGOOABAWKMTO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.33, ALogP 3.44, HBA 6, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)c1C
InChIKey: FJWQDSXTYTZJEL-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.42, ALogP 3.62, HBA 6, HBD 1, PSA 101.41, QED 0.34
Compound (SMILES): O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1
InChIKey: ALEQVUTZIWCFDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.54, ALogP 2.81, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIKey: MZUOHTIFZLTPBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.35, ALogP 2.65, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(COc1ccccc1C(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: PIOQCJQBZVXEQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.92, HBA 7, HBD 2, PSA 131.66, QED 0.5
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCCCN1CCOCC1
InChIKey: MLHOEKWSIPZWRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.97, ALogP 3.38, HBA 6, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cc2nc1O
InChIKey: OUFWMPSELJFXFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.58, ALogP 4.62, HBA 6, HBD 2, PSA 98.66, QED 0.43
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2ccccc2)CC1
InChIKey: UHLAXWKXXQURBJ-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 416.53, ALogP 3.08, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC
InChIKey: CHMRNDLQEDOFJO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.38, ALogP 3.82, HBA 6, HBD 1, PSA 82.7, QED 0.53
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MGUJAMWZKRKTGF-CCEZHUSRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.45, ALogP 3.07, HBA 6, HBD 1, PSA 82.33, QED 0.5
Compound (SMILES): CCCN1CCN(CCCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIKey: QJRFZGJEBBVMQS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.66, ALogP 3.23, HBA 7, HBD 1, PSA 70.47, QED 0.46
Compound (SMILES): O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccccc1
InChIKey: USDOULVEPUJDKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.47, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21
InChIKey: HAJCTAMPTMYTJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.54, ALogP 3.41, HBA 5, HBD 0, PSA 64.31, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccccn3)nc(O)c2c1C
InChIKey: UYGHTUHCYPBMOW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1)oc1ccccc12
InChIKey: FUBUELHMJDMBQJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.49, ALogP 5.69, HBA 5, HBD 1, PSA 77.77, QED 0.41
Compound (SMILES): CCC(C)[C@H](N)c1nnc(SCc2cccc(F)c2)o1.Cl
InChIKey: DUQHFQIKYFIHLU-RLOOEAFISA-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 295.38, ALogP 3.55, HBA 5, HBD 1, PSA 64.94, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC(C)C)C2=O)cc1OC
InChIKey: CAFQKRDDTJVEGM-YBEGLDIGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.48, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1C
InChIKey: CIBOUUKJVMGGBR-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 391.47, ALogP 3.26, HBA 4, HBD 1, PSA 71.41, QED 0.48
Compound (SMILES): Clc1n[nH]c(-c2[nH]nnc2Cl)n1
InChIKey: NYQSZCWBMTXFEB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.01, ALogP 0.9, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)CSCc2nc(O)c3sccc3n2)cc1
InChIKey: GORHCRAYHUHBGT-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 373.5, ALogP 4.39, HBA 6, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GFDFWBDKRCWASF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.44, ALogP 2.38, HBA 6, HBD 3, PSA 135.79, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: DBOBBVWGMSBOKE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.96, ALogP 4.36, HBA 4, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): O=C(C1CCCN(Cc2cccc(F)c2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: MURVMIJITGFTQH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.41, ALogP 3.05, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=S(=O)(NCc1ccccc1Br)c1cccs1
InChIKey: NROPKIPQDBNFSR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.24, ALogP 2.99, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12
InChIKey: MSAHQVZXNVTTDD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  18607 nM (pChEMBL 4.730000019073486)
Descriptors: MW 335.4, ALogP 3.9, HBA 4, HBD 0, PSA 48.3, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccs2)cc1
InChIKey: XZBGRAFGXWZTEH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.57, ALogP 4.06, HBA 7, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1NC(=O)c1ccco1
InChIKey: UOJDFHYCMJGLAL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 481.81, ALogP 4.7, HBA 6, HBD 2, PSA 110.53, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CCNCC2)cc1.Cl
InChIKey: QYPLAQGAYVHSBR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.49, ALogP 4.15, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(-c3c(C)noc3C)n2)c1
InChIKey: BSKVWXZASOQIEI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.28, ALogP 3.32, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(S)=NCCOC)cc1
InChIKey: IDBYVOZBMKPGIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.6, ALogP 4.18, HBA 5, HBD 1, PSA 52.52, QED 0.27
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: MELGGDOYSMRBGA-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 267.74, ALogP 3.44, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CSc1nsc(SCC(=O)Nc2nc3ccc(C)cc3s2)n1
InChIKey: RRCJVHPNQVENEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.53, ALogP 3.91, HBA 8, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIKey: CBUXLBWPDJERIO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.49, ALogP 3.88, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
InChIKey: STJYTQOBZOZDMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.41, ALogP 2.93, HBA 4, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: BLLXAFQWCMYQSK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.4, ALogP 3.54, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CC(=O)N(CCO)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: UCHHZCZZHYQESC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.35, ALogP 1.9, HBA 4, HBD 2, PSA 73.66, QED 0.9
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)s1
InChIKey: YISZBWFFDKUTCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.59, ALogP 2.51, HBA 10, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: KRBGXVBDTBOSTH-DHQHLYBYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.7, ALogP 7.54, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(C)s2)C1
InChIKey: DKCSDHNRKBEQHY-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 348.44, ALogP 3.69, HBA 5, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OC
InChIKey: GDZUZOQJICTDPY-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 415.47, ALogP 2.44, HBA 4, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): CC1(C)SC(=S)N(NC(=O)Nc2ccccc2)C1N(O)C(=O)Nc1ccccc1
InChIKey: NWSZLNODSFJNIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.54, ALogP 4.08, HBA 5, HBD 4, PSA 96.94, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12
InChIKey: NYSBKDYDLJWGPN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.69, ALogP 4.02, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCCCC4)c(=O)c3c2C)cc1OC
InChIKey: GYCOGCRALPRHFG-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 470.55, ALogP 3.05, HBA 8, HBD 1, PSA 102.76, QED 0.59
Compound (SMILES): O=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIKey: TVUMBXRKAGTQAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.26, ALogP 2.81, HBA 4, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(CC)c2ccccc2)CC1
InChIKey: WIASVSGGVURMHW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.39, ALogP 2.48, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc12.Cl
InChIKey: HTHYGLFMBZOZLI-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 460.41, ALogP 4.89, HBA 7, HBD 0, PSA 54.9, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(O)n2)c1C
InChIKey: FIFHHSXDYHCTAK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.53, ALogP 3.43, HBA 8, HBD 4, PSA 130.23, QED 0.35
Compound (SMILES): Cc1ccccc1Oc1cc(-n2ncc(Cl)c(Cl)c2=O)ncn1
InChIKey: COKVDHDTHNXNNV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.18, ALogP 3.43, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)c2c(C)c(C)sc2n1
InChIKey: WYLKWKYKWGCRGT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 347.47, ALogP 3.62, HBA 6, HBD 1, PSA 68.02, QED 0.56