lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)c1nsc2ccccc12
InChIKey: QIQFZVZZNZZLAY-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 476.99, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCCCC3)cc2)cc1
InChIKey: SSCLMXRTCHXNDU-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 418.54, ALogP 3.57, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1
InChIKey: QJNOZHZYQOMYHW-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.32, ALogP 2.83, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CSc1nc2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2s1
InChIKey: IAEZHPGUHJWCPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.5, ALogP 4.14, HBA 6, HBD 1, PSA 74.66, QED 0.67
Compound (SMILES): CCCc1cc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)sc1C
InChIKey: NBFPGHKSWPSDFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 35872 nM (pChEMBL 4.445000171661377)
Descriptors: MW 418.56, ALogP 4.52, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc(-c2ccc(Br)cc2)ns1
InChIKey: MYFTZVRCECJMJF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.32, ALogP 4.6, HBA 5, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: RDDJTOHOYZSFBB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.49, ALogP 2.13, HBA 6, HBD 2, PSA 117.47, QED 0.52
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1
InChIKey: XVTFECYYDKXFJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.6, ALogP 3, HBA 7, HBD 1, PSA 104.71, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1cccs1
InChIKey: CCTIAMURGIXPRT-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 296.85, ALogP 4.42, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N\c3cccc4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
InChIKey: AIOLRLMFOWGSPL-DQRAZIAOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.47, ALogP 4.61, HBA 7, HBD 3, PSA 153.69, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIKey: PYULIPMTCGQQGY-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 436.49, ALogP 3.79, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)c3ccc(N)cc3)cc21.Cl
InChIKey: KHNZWGWQIVHEAU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.51, ALogP 3.85, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1NC(=O)/C=C/c1ccco1
InChIKey: NFIURIJVCVTHSO-CMDGGOBGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.27, ALogP 2.72, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: KOZWREIVSBAOII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.54, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)c1
InChIKey: TZZNTKBNSQECDM-HSZRJFAPSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.46, ALogP 3.86, HBA 3, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): O=C1CCCCCC1C1(O)C(=O)Nc2ccc(Br)cc21
InChIKey: DSHUVWRTVUJSDC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 338.2, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1
InChIKey: WWCWGRNTKZGCRT-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 393.52, ALogP 2.92, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(=O)OC1CC(C)(C)N(OC(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)(C)C1
InChIKey: OSGJNVRENNHKQW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 430.5, ALogP 3.11, HBA 7, HBD 0, PSA 93.22, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CPJLEFWHDGPJKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.17, ALogP 3, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): CN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BXFUEOIUXDZTKA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.29, ALogP 2.19, HBA 6, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1
InChIKey: ANZXOIAKUNOVQU-HNNXBMFYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC
InChIKey: SMDPPMFMPBQMSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.55, ALogP 4.57, HBA 7, HBD 1, PSA 99.13, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ccc3cccnc3c2[nH]1
InChIKey: OYXNOWAVLZZRGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.3, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(C)C2
InChIKey: MVSAADYNNLGYHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.52, ALogP 3.94, HBA 5, HBD 2, PSA 53.93, QED 0.37
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIKey: IXYQEUBKTJRCKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.39, ALogP 1.71, HBA 6, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12
InChIKey: KWHJLJIDMPOHHZ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 259.31, ALogP 2.95, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PCFOMOHELILDPF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 532.05, ALogP 6.56, HBA 8, HBD 0, PSA 77.05, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)CC1
InChIKey: RZIITVNSMAMXBS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.43, ALogP 3.76, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1OC
InChIKey: AUCJHGXELXJHJD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.44, ALogP 3.69, HBA 5, HBD 3, PSA 79.82, QED 0.6
Compound (SMILES): CC1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: JEORQQLXFZZLLJ-VMPITWQZSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.34, ALogP 3.34, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CC1CN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)O1
InChIKey: AJKSWRPZYOXMGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.53, ALogP 3.1, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C)cc3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: FMUBJPCZHLHGTG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.6, ALogP 6.63, HBA 7, HBD 3, PSA 97.4, QED 0.23
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)O[C@@H]5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-XKDVFYQDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N
InChIKey: DLBCPQCKNKEZMV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.46, ALogP 4.42, HBA 7, HBD 1, PSA 97.38, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1
InChIKey: AFVODXAPENRQCY-MHWRWJLKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 412.24, ALogP 3.85, HBA 4, HBD 2, PSA 84.23, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2cnc(N3CCN(c4ccccc4)CC3)nc2C1
InChIKey: DHFRXSHKNFIRCL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.44, ALogP 2.96, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2csc(-c3ccccc3)c2C)cc1
InChIKey: UYSSOMCJJKEFHH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.42, ALogP 5.28, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIKey: JBFVIJNJGKGVBP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6456 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.52, ALogP 3.22, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): COC(=O)c1c(NC(=O)CCNCc2ccco2)sc2c1CCC2.O=C(O)C(=O)O
InChIKey: ROTXDSKHGDOYEC-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.42, ALogP 2.73, HBA 6, HBD 2, PSA 80.57, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1
InChIKey: OLFZOSMPKJDFCA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 2.87, HBA 4, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NC2CCCCC2C)n1C
InChIKey: PQDQWIXVAKKLOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.62, ALogP 2.91, HBA 7, HBD 2, PSA 98.14, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccccc1O)C(=O)Nc1cccnc1
InChIKey: XCZCHEOEDXRVDX-XYOKQWHBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 2.33, HBA 4, HBD 2, PSA 86.01, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIKey: VSDOZKUBBYNSHF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.29, ALogP 1.72, HBA 7, HBD 1, PSA 106.84, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)cc1C
InChIKey: LNRCGMWCCRVARC-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 359.5, ALogP 3.95, HBA 5, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1
InChIKey: UMRHLHSVTPHFPQ-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 288.3, ALogP 2.85, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc(N(C)C)cc1
InChIKey: WVIBUSDBMIHQHI-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 436.55, ALogP 4.49, HBA 6, HBD 0, PSA 55.15, QED 0.49
Compound (SMILES): Cn1c(=O)c(C(=O)CSc2nncs2)c(N)n(Cc2ccccc2)c1=O
InChIKey: XYXTWTYKQHBETE-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 8528 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.46, ALogP 1, HBA 10, HBD 1, PSA 112.87, QED 0.49
Compound (SMILES): COCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: BHCAZDWLRGPAQA-BQYQJAHWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.3, ALogP 2.77, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)c1ccccc1
InChIKey: HIMNRRQRDQNAEN-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 273.72, ALogP 3.09, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: GKNRFTNDYUDIEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.63, ALogP 5.49, HBA 9, HBD 2, PSA 116.95, QED 0.3
Compound (SMILES): CC(C)Cc1cc(C(=O)NCc2ccc(Cl)cc2)no1
InChIKey: NWSRORFQDHILSF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.77, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: KHWJXMKDZLIGND-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: WKCYAYZKLDSZKC-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 524.69, ALogP 3.23, HBA 6, HBD 1, PSA 91.72, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
InChIKey: JLELGLQRUQDDHL-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 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)c3cn([C@H]4COC[C@H]4O)nn3)[C@@H]2O)c1
InChIKey: GHSQZXJUVUQQBI-YGYUPUFFSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 496.52, ALogP 2.2, HBA 11, HBD 2, PSA 129.68, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: ZUTZTUUXHHSNBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.49, ALogP 3.62, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): Cc1ccc(Nc2c(-c3ccco3)nc3nc(C)cc(C)n23)cc1
InChIKey: IAKQMODTLIFLCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.66, HBA 5, HBD 1, PSA 55.36, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1cccc2cccnc12
InChIKey: MGYIGSPQIHQSAA-VAWYXSNFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 275.31, ALogP 3.85, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12
InChIKey: XVAZCKPKEMTQDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.66, ALogP 6.97, HBA 4, HBD 0, PSA 32.26, QED 0.33
Compound (SMILES): Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C
InChIKey: JVRTZMWOXKMABX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.47, ALogP 2.98, HBA 4, HBD 2, PSA 102.4, QED 0.7
Compound (SMILES): COCCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIKey: IOYDZXDRJBGRKC-CQSZACIVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.34, ALogP 2.87, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccco2)c1
InChIKey: IBZQXNVRFPZQLW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  13324 nM (pChEMBL 4.875)
Descriptors: MW 328.37, ALogP 3.31, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2.O
InChIKey: PXGRMZYJAOQPNZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1
InChIKey: LARASQYZTMCTHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.58, ALogP 4.19, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: IPJIVSWPVAKUEK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.42, ALogP 4.64, HBA 2, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CCCCC1CCCCC1
InChIKey: GMAAOHUBPTUOMJ-IBGZPJMESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.59, ALogP 5.68, HBA 2, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: ICFHGDDPNDHGAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.42, ALogP 3.91, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12
InChIKey: UBXXLHDNZJPBQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 5.23, HBA 4, HBD 2, PSA 80.57, QED 0.45
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1
InChIKey: HGXBPTMDTGHWSJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.46, ALogP 5.26, HBA 5, HBD 0, PSA 65.49, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: OWXSFACNCLLUKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.52, ALogP 5.18, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): CCOC(=O)CNc1nc2ccccc2n2c(C)nnc12
InChIKey: ZODULXSYDSJPPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.31, ALogP 1.56, HBA 7, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): CCc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cccc(OC)c4)nn32)cc1
InChIKey: WXUKUOKJEAJXLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 525.68, ALogP 6.38, HBA 7, HBD 2, PSA 81.07, QED 0.26
Compound (SMILES): Nc1ccc2nc(-c3ccc(O)cc3)sc2c1
InChIKey: YEVCXKRHVCSALM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1
InChIKey: TVXOGABGCACENH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.44, ALogP 4.13, HBA 6, HBD 1, PSA 81.16, QED 0.71
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(OC)c4OC)ccc3n2)CC1
InChIKey: XKABEZNWSNKCAL-FMIVXFBMSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.58, ALogP 4.35, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): O=S(=O)(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIKey: AVBUBXLCRJIBOT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.87, ALogP 3.69, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1Br
InChIKey: HJFJCBBHALKYHB-FNORWQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.37, ALogP 4.7, HBA 6, HBD 2, PSA 76.39, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]nc2-c2cc(Cl)ccc2O)cc1
InChIKey: JEMOKNWRGGZHTL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.76, ALogP 3.98, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIKey: HUGZHRITOGAUES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.52, ALogP 2.36, HBA 7, HBD 2, PSA 145.67, QED 0.5
Compound (SMILES): CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: SXADWRBTYKWPET-RWBYEFGYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 643.88
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: ISKKHUSIKPRBKI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: DEIZXTGKXXFXFL-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 351.28, ALogP 4.32, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccco1
InChIKey: NFPWMFOKCHHHJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.81, ALogP 3.72, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccc(O)cc2)cc1
InChIKey: WQEXMZLLQBLKFD-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 517.64, ALogP 5.19, HBA 9, HBD 2, PSA 113.06, QED 0.32
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2cccc(OC)c2)[n+](C)c2ccccc21.[Cl-]
InChIKey: POMRPOHQRZDQEB-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1
InChIKey: XIBJSPUTXQKXSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 2.74, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)N1CCc2ccccc21
InChIKey: NGQVATHSGUVREK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.98, ALogP 5.2, HBA 5, HBD 1, PSA 70.99, QED 0.28