lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2nc(CSCC(=O)Nc3ccc(N4CCOCC4)cc3)nc(O)c2c1C
InChIKey: SFIIKFLDHJXIJN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.58, ALogP 3.72, HBA 8, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): CC(c1nnc(S)n1Cc1ccccc1)N(C)C
InChIKey: JOVMASMEYGIKJC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 262.38, ALogP 2.24, HBA 5, HBD 1, PSA 33.95, QED 0.86
Compound (SMILES): Cc1sc(NC(=O)CN2CCOCC2)c(C(=O)c2ccccc2)c1C
InChIKey: CZVNOJREYDRWSC-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.46, ALogP 2.87, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): COc1cc(C2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2)cc(OC)c1OC
InChIKey: BVUDFZGXWRLUSX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.54, ALogP 5.62, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1
InChIKey: NTXFRFJWRHBCAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 3.86, HBA 2, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NN=C(S)NCCc1ccccc1
InChIKey: SKHWVWBEWGJBGI-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 359.45, ALogP 2.18, HBA 4, HBD 5, PSA 93.95, QED 0.17
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: MFAIIRGKMQBKFB-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 37494 nM (pChEMBL 4.429999828338623)
Descriptors: MW 546.41, ALogP 3.95, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: WSHNWWOIVODKOD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.24, ALogP 4.37, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)s1
InChIKey: KXFOCXRVKPGLHA-MDWZMJQESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIKey: YECHRKVDYMBEAV-RAXLEYEMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  38490 nM (pChEMBL 4.414999961853027)
Descriptors: MW 337.29, ALogP 2.26, HBA 5, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: CCNCSKXPANGDKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.65, ALogP 6.67, HBA 5, HBD 2, PSA 75.95, QED 0.19
Compound (SMILES): CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c2ccccc21
InChIKey: PUNQTZWMAFMSOJ-LTGZKZEYSA-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 407.47, ALogP 4.6, HBA 4, HBD 0, PSA 55.2, QED 0.47
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2
InChIKey: CKAMUWKVSIDXRI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  79700 nM (pChEMBL 4.098999977111816)
Descriptors: MW 283.31, ALogP 3.12, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: PMJUHOMXJHGRKV-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 220.3, ALogP 2.46, HBA 3, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2cccnc2c1Cl
InChIKey: QGVRPYNGIWEXLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.85, ALogP 3.33, HBA 4, HBD 1, PSA 59.29, QED 0.93
Compound (SMILES): O=C(NCCCn1ccnc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: XNEHZTCYCXYRSX-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 402.45, ALogP 2.3, HBA 5, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ncc(-c2ccccc2)o1
InChIKey: AHTSXPJTVBZNTR-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 412.9, ALogP 4.99, HBA 7, HBD 0, PSA 65.97, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: UJQCHRKCYUOYKK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.37, ALogP 4.68, HBA 6, HBD 1, PSA 60.93, QED 0.58
Compound (SMILES): Cl.O=C(CSc1nc[nH]n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: JUSGUSVXGHKQQN-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.18, ALogP 2.21, HBA 6, HBD 2, PSA 113.81, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: CBNORIJRGHLXJV-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 358.87, ALogP 4.23, HBA 4, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: HQCFZNPEJFNWGY-FTJBHMTQSA-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 561.52, ALogP 4.71, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccco4)on3)c2C)cc1
InChIKey: FSOQBSVGBHLKRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): CCc1c(C)sc(N=C(S)Nc2cccnc2)c1C(=O)OC
InChIKey: HLKWJRAMINOCQH-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.45, ALogP 3.83, HBA 5, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): COc1ccc(C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N)cc1
InChIKey: TZHQIPKHYTZMJO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.23, HBA 6, HBD 1, PSA 116.42, QED 0.88
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: PKZVRLOJPOMAAJ-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 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): c1ccc2c(c1)Cc1cc3ccccc3nc1-2
InChIKey: KUZOQBPSADEASZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 217.27, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: SEPOOAOQCRJJKS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.38, ALogP 3.59, HBA 6, HBD 1, PSA 80.31, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1
InChIKey: JVHUHDPYZDJOSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CC(C)Oc1ccc(CCc2nnc(S)n2-c2ccccc2)cc1
InChIKey: ZCDVCGYZOIYVMR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.46, ALogP 4.13, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(COc2ccccc2Cl)o1
InChIKey: PBOMWPLQIPOQCM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.75, ALogP 4.16, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccccc1F
InChIKey: VHEVQYDQLTXHOG-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 497.43, ALogP 3.83, HBA 7, HBD 1, PSA 107.48, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1OC
InChIKey: VUYYULCMSVGRFC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.56, ALogP 3.82, HBA 7, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: XDGOAZVMSKWESG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.46, ALogP 2.9, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c1
InChIKey: BTSFAIHMALGXLY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: SRFABRWQVPCPRG-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2245, AID2504]
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: QICJAPDRGJFGEK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.48, ALogP 1.87, HBA 8, HBD 2, PSA 110.28, QED 0.4
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12
InChIKey: LBGLGTAQLROFTM-IVXSZDMTSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 expressed in Escherichia coli using Ac-LEVD-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 610.85, ALogP 5.21, HBA 8, HBD 0, PSA 72.88, QED 0.41
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N1CCOCC1
InChIKey: PGLKSERAIQXWCM-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 299.38, ALogP 1.02, HBA 6, HBD 0, PSA 72.39, QED 0.83
Compound (SMILES): COC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIKey: OQTHMICKAYPLST-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.47, ALogP 3.1, HBA 8, HBD 0, PSA 61.31, QED 0.57
Compound (SMILES): O=C(NCc1ccco1)c1cccnc1Cl
InChIKey: AKKKBEMDLICCRT-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 236.66, ALogP 2.26, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1
InChIKey: GHBHVZIGLDGIRQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.65, ALogP 4.76, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)CCC2
InChIKey: VZKCLLQKALAJPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.42, ALogP 3.2, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIKey: ZUMJBJQMTDCJSV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.35, ALogP 4.47, HBA 5, HBD 0, PSA 78.67, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NC1CCS(=O)(=O)C1
InChIKey: VQIHRCTZPHNBDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.02, ALogP 3.9, HBA 6, HBD 1, PSA 81.06, QED 0.55
Compound (SMILES): COC(=O)C1CCN(Cc2ccc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1
InChIKey: XYFRLVLKALKQQZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 496.61, ALogP 3.57, HBA 8, HBD 0, PSA 88.39, QED 0.21
Compound (SMILES): CCOc1cc(CN2CCSCC2)ccc1O
InChIKey: GSENLDURLPGTGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.37, ALogP 2.34, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CSc1ccc(CCNC(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: UPOLHIMLAVPQLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.59, ALogP 4.56, HBA 6, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1
InChIKey: QDBWCVJQMZIDTF-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 312.3, ALogP 2.34, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HYCRWMLICWPLRA-BRWNIOCJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.57, ALogP 5.08, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccc(F)cc1
InChIKey: DRGPXTMDFBWKEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.36, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1
InChIKey: XGLWULKOSRUJEY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 308.36, ALogP 3.1, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)CCC4)cc2)c(C)c1
InChIKey: BOECLDZJFMOTNI-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 371.48, ALogP 5.62, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1
InChIKey: AYAXXJNQSVDCMI-RAXLEYEMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 2.2, HBA 5, HBD 0, PSA 49.05, QED 0.78
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIKey: UMISYAUNCZSWON-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.49, ALogP 2.34, HBA 7, HBD 2, PSA 118.87, QED 0.58
Compound (SMILES): CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1
InChIKey: PEJCAXGWMDZRMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.53, ALogP 3.24, HBA 9, HBD 2, PSA 107.37, QED 0.56
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1)c1cccnc1
InChIKey: DQAIUPYBBZPTOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.34, ALogP 2.69, HBA 5, HBD 2, PSA 84.3, QED 0.44
Compound (SMILES): C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: XNSVZGWHOCXOMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 84.71, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2c1=O
InChIKey: XWJFHSJBBKTFAC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.56, ALogP 3.24, HBA 7, HBD 1, PSA 93.53, QED 0.48
Compound (SMILES): COC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1
InChIKey: QLQQMQTYSDACOH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.36, ALogP 0.66, HBA 9, HBD 1, PSA 112.69, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: RHJRSTZZBCZTOX-OUKQBFOZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.36, ALogP 3.68, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(C(C)=O)c1
InChIKey: RGTAMENDVQKIJY-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 340.4, ALogP 0.77, HBA 5, HBD 2, PSA 109.41, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CCCCC2
InChIKey: TWDGUJMSVZCBJL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 3.96, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): Cc1cc(C)c2cc3c(N)c(C(=O)N4CCc5ccccc5C4)sc3nc2c1
InChIKey: ADDHIHGHWRMLFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.51, ALogP 4.85, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: NOACGFZBPSWQOA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.43, ALogP 4.59, HBA 7, HBD 1, PSA 90.14, QED 0.43
Compound (SMILES): CC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KDXCANJAXNUASH-DTQAZKPQSA-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 521.62, ALogP 1.93, HBA 7, HBD 2, PSA 138.95, QED 0.46
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1
InChIKey: VLKGZJJKNXFENI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.07, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)no1
InChIKey: DEYAWCLYIKLXJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 2.78, HBA 9, HBD 0, PSA 100.48, QED 0.5
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: XFUGFPMGSHUQLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.79, ALogP 3.57, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCN2CCCCC2)cc1.Cl
InChIKey: IVGKSTJDELMMQR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.36, ALogP 2.29, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(Cc5ccccc5)cnc4c3cc2CS1
InChIKey: VNSJFMLRZFYOMY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.54, ALogP 4.62, HBA 6, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2nc1O)C(=O)Nc1ccccc1
InChIKey: BKQVVDNAUVKEIM-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 466.58, ALogP 4.72, HBA 6, HBD 2, PSA 87.16, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2)c1
InChIKey: LLTJCKLOKLGAQR-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C3=NNC(=O)CC3C)cc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: UGMDEIJMTLDWMB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 486.53, ALogP 4.07, HBA 6, HBD 3, PSA 118.12, QED 0.47
Compound (SMILES): C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(OC)c1
InChIKey: HTPINOQLCUKBNR-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 362.46, ALogP 4.3, HBA 6, HBD 0, PSA 63.73, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccs3)cs2)n1
InChIKey: GNUGUUFOOMYNGW-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 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIKey: CWVUETNLTMCMIQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 4.26, HBA 4, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1
InChIKey: KORAHNXRCDXTID-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 342.25, ALogP 4.26, HBA 3, HBD 0, PSA 25.61, QED 0.76
Compound (SMILES): CC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIKey: GAFJIGVVQLCBPY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.41, ALogP 3.93, HBA 7, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: JQZMDCYFJKWNJX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.38, ALogP 2.35, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccc(CCN2CC34C=CC(O3)C(C(=O)NCc3ccccc3)C4C2=O)cc1OC
InChIKey: ALWWKNUGHAHFPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.52, ALogP 2.34, HBA 5, HBD 1, PSA 77.1, QED 0.63
Compound (SMILES): CCn1c(=O)n(CC)c(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1=O
InChIKey: CEXSUYCTNHXLNR-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.34, ALogP 0.08, HBA 7, HBD 1, PSA 103.3, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: RGYBYJNRVCAGHG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): O=C(CCc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: XKGHBLQDZXPFBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.24, ALogP 3.95, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12
InChIKey: WWGZBDTYHURSAZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 17617 nM (pChEMBL 4.75)
Descriptors: MW 419.41, ALogP 2.17, HBA 6, HBD 0, PSA 62.85, QED 0.65
Compound (SMILES): [O-]/[N+](=C\c1ccccc1)c1ccc(Br)cc1
InChIKey: BPNZYXZOTDGFSK-GDNBJRDFSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 276.13, ALogP 3.71, HBA 1, HBD 0, PSA 26.07, QED 0.36
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC
InChIKey: QFUVYEMQQPXUBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 2.23, HBA 8, HBD 1, PSA 106.1, QED 0.48
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1
InChIKey: WILIVLNMUBRNBN-VAWYXSNFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.43, ALogP 2.4, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccncc1
InChIKey: WVCHORFVYYDMIA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.31, ALogP 1.24, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1
InChIKey: DEUNITGWHVVPNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 1.99, HBA 6, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): CSc1nc(-c2ccccc2)c(C#N)c(=O)n1C
InChIKey: PFPMIKYWOXSUFN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.32, ALogP 2.04, HBA 5, HBD 0, PSA 58.68, QED 0.61
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)c1C.Cl
InChIKey: QPVGYPNSOBACPN-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 440.57, ALogP 3.74, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CCCOc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: HLLISCVDCWRUHT-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 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.62