lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c(C)c1
InChIKey: SCIJQIBAVRQUOE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 556.64, ALogP 4.36, HBA 8, HBD 2, PSA 115.34, QED 0.29
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIKey: XCKGDPPHGJWQQK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.91, ALogP 4.18, HBA 5, HBD 0, PSA 66.69, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)c1ccccc1C(=O)O
InChIKey: JQPMUVLMMAFMKZ-VOZBZGINSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.37, ALogP 3.76, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCCC1
InChIKey: YRXPWVCSCXEVLJ-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 227.31, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: ZLLPURSCEJKCNE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.49, ALogP 1.64, HBA 8, HBD 0, PSA 90.94, QED 0.62
Compound (SMILES): O=C1C2Sc3nc(O)sc3C(c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: QJKNMDBYTWNCSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.48, ALogP 3.64, HBA 6, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccnc3)nc2c1
InChIKey: VUEUWVCXYUPRHK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CSc1n[nH]c(-c2sccc2OCc2ccc(C)cc2)n1
InChIKey: AYCPBZQNSMAHNW-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.44, ALogP 4.14, HBA 5, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: DIWQOSQDPFLQIR-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 323.47, ALogP 4.73, HBA 1, HBD 3, PSA 40.18, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1
InChIKey: PDIBOQMOKOEPCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: UOAJUIFGGYTAHR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.45, ALogP 1.72, HBA 8, HBD 0, PSA 96.93, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1
InChIKey: GGCVEYAQRYFNCA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 300.38, ALogP 3.17, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: KSJKMKHVFKBESZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.45, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1
InChIKey: GKKZTCMIWNFDFF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.78, ALogP 3.12, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)nc1
InChIKey: FOQQTJLYFHHEML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.28, ALogP 0.74, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): COc1cc(CNc2ccc(N3CCCCC3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIKey: BGLFXAIRRRFKQS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.57, ALogP 4.59, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): CCO/C=C1/C(=O)N(C(C)=O)c2ccccc21
InChIKey: IKDAMECWXCJUBP-DHZHZOJOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 231.25, ALogP 1.96, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(C)=O)cc12
InChIKey: VQQOROPVLBKXFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 1.64, HBA 5, HBD 2, PSA 80.68, QED 0.87
Compound (SMILES): Cc1occc1-c1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIKey: DBQYQLSCEONNNI-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.23, ALogP 3.12, HBA 8, HBD 0, PSA 138.34, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KUXCIZNQPKXTQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.47, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: HVHKOSSERGSRCI-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 298.37, ALogP 3.02, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIKey: UPPLCDLRNNIKMC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 446.96, ALogP 4.07, HBA 6, HBD 0, PSA 75.63, QED 0.51
Compound (SMILES): C=CCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIKey: GQTQOVVLIYWWGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.35, ALogP 2.59, HBA 8, HBD 1, PSA 93.84, QED 0.5
Compound (SMILES): CC1OC1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-UHFFFAOYSA-L
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1
InChIKey: IAKKIHNNOHKIJQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.47, ALogP 3.08, HBA 7, HBD 1, PSA 63.58, QED 0.93
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21
InChIKey: XBPLTFIKHVYSDD-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.49, ALogP 4, HBA 6, HBD 0, PSA 63.39, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)c(C)oc3c2)cc1
InChIKey: RUUZMHMJARZKEC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9637 nM (pChEMBL 5.019999980926514)
Descriptors: MW 522.54, ALogP 4.26, HBA 8, HBD 1, PSA 145.82, QED 0.16
Compound (SMILES): Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1C
InChIKey: ARXZFTKAXYGNOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 4.41, HBA 5, HBD 1, PSA 69.17, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)c1
InChIKey: ZVLNRKYQNKQIIH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 371.46, ALogP 2.33, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1
InChIKey: LEGVOMLQZWNAFK-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 326.33, ALogP 3.16, HBA 4, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1
InChIKey: HPIVQSYLMYADQE-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 275.37, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccco1
InChIKey: JZBAFOVSERFSFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 4.32, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)N1CCCc2ccccc21
InChIKey: INDRMZHJRDHDPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.48, ALogP 3.73, HBA 7, HBD 1, PSA 84.14, QED 0.39
Compound (SMILES): CC1CN(CCOCCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: FSPLVEHSGCNILF-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  87470 nM (pChEMBL 4.058000087738037)
Descriptors: MW 355.48, ALogP 3.86, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1
InChIKey: SQXCLJSWOXEJEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.39, ALogP 3.73, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1
InChIKey: XBTZIZHOWTUCKT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.89, ALogP 4.32, HBA 4, HBD 2, PSA 81.42, QED 0.6
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: LXUAKKZKRHUCGS-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  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 325.41, ALogP 3.95, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1n[nH]c(O)c1C(c1cc2c(cc1Br)OCO2)c1c(C)n[nH]c1O
InChIKey: VAQGYTNSZGEDEN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.22, ALogP 2.83, HBA 6, HBD 4, PSA 116.28, QED 0.53
Compound (SMILES): C=CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIKey: NQYSNYAVVUPZLS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.44, ALogP 4.54, HBA 3, HBD 0, PSA 36.68, QED 0.6
Compound (SMILES): Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1
InChIKey: GRQFYPMSNWNBDW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.52, ALogP 4.16, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1
InChIKey: STNHLCHYIAWFOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.55, ALogP 2.83, HBA 9, HBD 1, PSA 100.8, QED 0.43
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: ONDDXHVCGRDWEB-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.48, ALogP 3.49, HBA 4, HBD 3, PSA 100.44, QED 0.67
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(F)cc1
InChIKey: GTJNUCRUOWBWEW-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 193.22, ALogP 2.08, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc2sccn2c1=O
InChIKey: SEEBZSXGWQRHLB-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 224.24, ALogP 0.93, HBA 6, HBD 0, PSA 60.67, QED 0.71
Compound (SMILES): COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIKey: AEALYBTZQMLFBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.81, ALogP 3.87, HBA 7, HBD 0, PSA 65.22, QED 0.53
Compound (SMILES): CN(C)/C=C1/Oc2c(ccc3ccccc23)C1=O
InChIKey: IPKDJMFWSTXQLF-UKTHLTGXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 33314 nM (pChEMBL 4.480000019073486)
Descriptors: MW 239.27, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1CC
InChIKey: TWHZSYKTDWNIKF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.52, ALogP 5.67, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LNLJVJHBSBWWRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1
InChIKey: ZKQTVQCPZYYYHG-NTCAYCPXSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Galactosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.51, ALogP 0.9, HBA 8, HBD 1, PSA 124.64, QED 0.55
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCC4CCCO4)cc3)c(=O)c2cc1OC
InChIKey: YLKCZLXQFCOXBM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.47, ALogP 1.66, HBA 7, HBD 2, PSA 111.65, QED 0.58
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC
InChIKey: NTSJSWNLUHYQIE-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 379.44, ALogP 2.48, HBA 8, HBD 0, PSA 86.92, QED 0.68
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: IKDRWQHOOLNCFI-KHEPKPQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.52, ALogP 5.21, HBA 4, HBD 0, PSA 50.27, QED 0.41
Compound (SMILES): O=C(Cn1c2c(c(-c3ccccc3)cc1=O)CCCC2)N1CCCCCC1
InChIKey: BQBWBLNEWUYIBI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 3.8, HBA 3, HBD 0, PSA 42.31, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc(C(C)=O)c1C
InChIKey: DTQGWPNMKGVHBA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.91, ALogP 2.54, HBA 9, HBD 1, PSA 132.39, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)s1
InChIKey: FJOHGXGBKDFIAZ-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 300.79, ALogP 3.81, HBA 5, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)N(C)C)c3nnnn3c12
InChIKey: FAWVCGZLTKPQNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.44, ALogP 3.41, HBA 5, HBD 0, PSA 66.63, QED 0.53
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)nc1
InChIKey: CRXKFJABNLINMM-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 257.34, ALogP 2.33, HBA 4, HBD 0, PSA 30.29, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIKey: BLXGJORAPNIJTJ-WYMLVPIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.57, ALogP 3.12, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): Oc1c2c(nc3c(-c4ccccc4)cnn13)CCCC2
InChIKey: OKDCZBAWXVAYKJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)cc1
InChIKey: KUPHADCYJUEFHU-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.55, ALogP 2.85, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): Fc1ccccc1Nc1nc2ccccc2o1
InChIKey: GTQPALXDPCVVNX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 228.23, ALogP 3.71, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(-c3ccc(OC)cc3)oc2C(F)(F)F)ccc1N1CCOCC1
InChIKey: NCLSUJGTYSYTSJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.46, ALogP 4.85, HBA 7, HBD 1, PSA 90.24, QED 0.48
Compound (SMILES): O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2ccccc2c1
InChIKey: BRAWSIIECGMQJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.99, ALogP 3.75, HBA 4, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(C)nc3ccccc3c2o1
InChIKey: RTKLGPKHHCHQMK-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 337.42, ALogP 3.5, HBA 4, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3Cl)nc2c1
InChIKey: AZNHSZRQYCDESQ-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 487.97, ALogP 3.75, HBA 8, HBD 1, PSA 99.52, QED 0.31
Compound (SMILES): COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIKey: MSFNFFYSKMPWAH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.75, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3[N+](=O)[O-])o2)n1
InChIKey: ZNQQBOBENQFAGZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.39, ALogP 3.82, HBA 8, HBD 0, PSA 118.74, QED 0.38
Compound (SMILES): O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1
InChIKey: AMIVAHJWPUZKAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.5, ALogP 3.64, HBA 4, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC
InChIKey: HSCAHGZMFCAKOO-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.52, ALogP 2.95, HBA 8, HBD 1, PSA 89.99, QED 0.51
Compound (SMILES): CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: DAXRFQMKLSUHJG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.47, ALogP 4.95, HBA 5, HBD 1, PSA 85.61, QED 0.43
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: QIOJSOVFWYRGAU-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 433.49, ALogP 4.06, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)NCc1ccco1
InChIKey: JGGJFYZOSZXEAZ-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 375.38, ALogP 3.75, HBA 5, HBD 1, PSA 81.68, QED 0.56
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: IRGPUFWIWZMXFN-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 380.35, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CNc1nc(OCC#N)nc(N2CCCCC2)n1
InChIKey: UMBLGLFWMFIDPX-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 248.29, ALogP 0.81, HBA 7, HBD 1, PSA 86.96, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccco1
InChIKey: YYAYRDHIHZRYSE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.27, ALogP 3.05, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: PQONJSRKTLAQLC-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 = 12706 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.38, ALogP 0.87, HBA 7, HBD 2, PSA 111.03, QED 0.63
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: QAWDXKFVMFMFKE-QPEQYQDCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.94, ALogP 1.97, HBA 6, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: KEOHLLMOOUKYOC-BOPFTXTBSA-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 334.4, ALogP 4.42, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)c1ccc(Cl)cc1
InChIKey: JDKCAGQJNLGYHF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.86, ALogP 4.15, HBA 7, HBD 1, PSA 80.9, QED 0.31
Compound (SMILES): Cc1cc(C)c(N=C(S)N2CCCC2C(=O)O)c(C)c1
InChIKey: ICWKVGRTVCPLFT-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 292.4, ALogP 3.08, HBA 2, HBD 2, PSA 52.9, QED 0.5
Compound (SMILES): Cl.O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OXYOWNCEPKKHMY-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 454.91, ALogP 4.2, HBA 6, HBD 0, PSA 64.38, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCN2CCCCC2)cc1
InChIKey: NIEYNNSDHSIKRB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YTISFYMPVILQRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 219.67, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCSc2ccc(C)cc2)cc1
InChIKey: BQQJORNOPZACKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.53, ALogP 4.2, HBA 4, HBD 2, PSA 50.69, QED 0.19
Compound (SMILES): CN1CCC(N(C)C(=S)NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)CC1
InChIKey: YWYYJMOLSQLHOT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.46, ALogP 4.71, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): NN=C(S)Nc1ccccc1Cl
InChIKey: OLLXBDOYXPALCA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 201.68, ALogP 1.91, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1
InChIKey: FHCKLYUFCPXINB-YBFXNURJSA-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 463.88, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.45
Compound (SMILES): CC1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@]2(C)C1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-NKAORLCTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(c1ccccc1)C2
InChIKey: YTYLHKIQCYKTDV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.51, ALogP 4.02, HBA 5, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): COc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1F
InChIKey: GQIURKFIXVCNMB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.37, ALogP 2.94, HBA 7, HBD 0, PSA 91.14, QED 0.43
Compound (SMILES): O=C(O)c1cccnc1S
InChIKey: WYKHFQKONWMWQM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 155.18, ALogP 1.07, HBA 3, HBD 2, PSA 50.19, QED 0.6