lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: TWVCKKGIHHEMBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.47, ALogP 4.76, HBA 7, HBD 0, PSA 69.9, QED 0.42
Compound (SMILES): COc1ccc(CCC(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIKey: QZBCYZRCRSYQMN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.48, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2NCc2ccccc2Cl)cc1
InChIKey: SIUUOYVFNYBHCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.9, ALogP 4.35, HBA 7, HBD 1, PSA 90.02, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2C)cc1
InChIKey: NFDWXCHKUTXJDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.93, ALogP 4.19, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COc1cc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2cc1OC
InChIKey: QGYCRZFPLZFIGI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.38, ALogP 3.46, HBA 3, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C2/c3cc(OC)ccc3O[C@@H](c3cccc(OC)c3)[C@H]2O)cc1
InChIKey: NIBMMBRHFAHQGP-HKKOGFEZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 609.68, ALogP 6.07, HBA 9, HBD 1, PSA 97.2, QED 0.17
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccccc3O)no2)cc(OC)c1OC
InChIKey: YRNMYIIVQSCJQD-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 370.36, ALogP 3.33, HBA 7, HBD 2, PSA 103.05, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: ICGJWWMYDHGVND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1ccc(C(=O)COC(=O)/C=C/c2ccco2)cc1F
InChIKey: YQJCHMMDRHAIRA-FNORWQNLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.27, ALogP 2.87, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: DDUZMDFYJDCKJH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.4, ALogP 1.69, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)c2sc3ncccc3c2-n2cccc2)cc(OC)c1OC
InChIKey: GVJNBVVPQGJOFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.49, ALogP 4.04, HBA 7, HBD 1, PSA 74.61, QED 0.49
Compound (SMILES): CSc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1
InChIKey: NRXQTQSGUSFHMN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.5, ALogP 3.37, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: HBMVJFLVTODRGE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.01, ALogP 5.18, HBA 5, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): Cc1ccccc1Cn1c(-c2cccs2)nc2ccccc21
InChIKey: BANUBSLSPWNNIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.42, ALogP 5.12, HBA 3, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=O)NC1CCCC1
InChIKey: OZWFSSILNKRNCF-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 375.65, ALogP 3.25, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): C=C(C(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: MGLTVXYJTUVPPH-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 221.21, ALogP 1.77, HBA 4, HBD 1, PSA 80.44, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NWUQZWWOXKUDTC-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.35, ALogP 3.27, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
InChIKey: WBKWZCSZUIQTNX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.04, ALogP 4.46, HBA 4, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCCc3ccc(Cl)cc3)cc1CO2
InChIKey: BGDYEIIJTUJCIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.9, ALogP 5.24, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12
InChIKey: XVRVWECYYIDHMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 568.08, ALogP 4.45, HBA 8, HBD 2, PSA 112.46, QED 0.42
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
InChIKey: DBXFAPJCZABTDR-UJLUYDJNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 831.91, ALogP 3.39, HBA 14, HBD 4, PSA 221.29, QED 0.12
Compound (SMILES): Clc1nssc1=Nc1nncs1
InChIKey: ZHOOKWSKEFQZOG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 236.73, ALogP 1.94, HBA 7, HBD 0, PSA 51.03, QED 0.71
Compound (SMILES): CCCN1CCN(CCNC(=O)Nc2ccc(OC)c(OC)c2)CC1
InChIKey: WZKASJCVBSNCJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.46, ALogP 1.85, HBA 5, HBD 2, PSA 66.07, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1N
InChIKey: KAIMWYKTORGGKP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.31, ALogP 3.35, HBA 6, HBD 1, PSA 74.95, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nccn2-c2ccccc2)c1
InChIKey: VHRGGTDGARUYFT-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 337.45, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: SYAMTDZNRQLGEQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.39, ALogP 4.27, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): Cc1[nH]c2nc(NCc3cccc(Br)c3)nn2c(=O)c1Cc1ccccc1
InChIKey: IQFOLMQRSFXDFG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.3, ALogP 3.69, HBA 5, HBD 2, PSA 75.08, QED 0.51
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: FESMVHJICDVKJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.47, ALogP 3.32, HBA 5, HBD 2, PSA 118.57, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: KWXWCIFIPRUIKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.93, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cn1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: YYLNWHDRODWDKV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.39, ALogP 2.16, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: GXERBZMVOZDYEK-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 449.45, ALogP 5.47, HBA 6, HBD 1, PSA 85.09, QED 0.21
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: UJSBTIIOJOYKIZ-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 344.44, ALogP 1.77, HBA 5, HBD 0, PSA 66.4, QED 0.85
Compound (SMILES): CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: WNZLJUQGEOKOJG-DZKIICNBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.54, ALogP 2.36, HBA 6, HBD 3, PSA 102.68, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)cc(OC)c1OC
InChIKey: TYBYTTPXQIBEBU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.92, ALogP 3.17, HBA 6, HBD 1, PSA 69.26, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: UTHYGSYDDLOYMX-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 393.87, ALogP 4.63, HBA 4, HBD 1, PSA 55.51, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)ccc1Br
InChIKey: OWKSKYWZUVRMAP-UHFFFAOYSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 500.76, ALogP 5.57, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(CO)c(C(=O)NCc3ccccn3)n2)cc1
InChIKey: AABFYZQNRNFYNF-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 323.36, ALogP 1.39, HBA 6, HBD 2, PSA 92.93, QED 0.74
Compound (SMILES): COc1ccccc1-n1cc(-c2ccc(C)cc2)nc1S(=O)(=O)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: FVPCYLNWDXEJDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 529.54, ALogP 5.29, HBA 6, HBD 1, PSA 90.29, QED 0.35
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3c(C)oc4ncnc(N5CCCCC5)c34)CC2)c1
InChIKey: DYTCUFRDCLGVKV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.53, ALogP 3.49, HBA 7, HBD 0, PSA 74.94, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C3N=C(O)c4c(sc5c4CCN(C)C5)N3)cc2OC)cc1
InChIKey: WODSAWJZCKLHCI-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 479.56, ALogP 4.4, HBA 8, HBD 2, PSA 92.62, QED 0.41
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCCC2=O)cc1
InChIKey: HCHQMTSFRNJTLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 429.5, ALogP 2.09, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: UXDCDIKWQZCOBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.54, ALogP 3.24, HBA 9, HBD 0, PSA 87.3, QED 0.38
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C2O1
InChIKey: OPAXVHIAQIXNAM-ABLWVSNPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.3, ALogP 1.69, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): Fc1ccc(CNc2nc3ccc(Cl)cc3n3nnnc23)cc1
InChIKey: GJDRVPHZSDSAQN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.74, ALogP 3.08, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-CLFYSBASSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: BAKMWMHHJKHTEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.31, ALogP 2.34, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: APTNTRYJEFYBRJ-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 545.06, ALogP 2.66, HBA 7, HBD 0, PSA 92.16, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1
InChIKey: MNCGOBFFDYOANG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.59, ALogP 5.07, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): Cc1ccc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1
InChIKey: KOCRHITXIVDAFW-CQSZACIVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.33, ALogP 4.8, HBA 1, HBD 0, PSA 17.07, QED 0.78
Compound (SMILES): COCCNC(=O)CCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(sc3ccccc32)c1=O
InChIKey: FXHHGQNHIFTOAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.63, ALogP 4.02, HBA 8, HBD 2, PSA 102.32, QED 0.17
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
InChIKey: BFQJYXIPLRMAGM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.8, ALogP 2.85, HBA 7, HBD 1, PSA 96.49, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1
InChIKey: SVHWEIZICNJXAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.99, ALogP 3.31, HBA 5, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): Cc1ccc(CN2CCCN(Cc3ccc(C)cc3)S2(=O)=O)cc1
InChIKey: JZXMVXNHPVGZRK-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 344.48, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)o2)cc(OC)c1OC
InChIKey: ZJJBTCMIDFLZOX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.45, ALogP 3.36, HBA 9, HBD 1, PSA 119.5, QED 0.54
Compound (SMILES): O=C(OCc1cc(=O)n2nc(-c3cccs3)sc2n1)c1ccc(Cl)cc1
InChIKey: FFCCOKNJJCNHHT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.87, ALogP 3.89, HBA 8, HBD 0, PSA 73.56, QED 0.48
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: BDRHNCYLYXUDPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.41, ALogP 3.61, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1
InChIKey: CERWLWJJESQHGQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.59, ALogP 4.18, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)c1
InChIKey: PSBKCMRMEIDBNW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.41, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIKey: GQXJDDDYINEJQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.35, ALogP 3.09, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)nc1n2CCC(C)C1
InChIKey: WFYASAYYRRLYFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.46, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CN(C)c1ccc(NC(=O)CC(NCc2cccnc2)C(=O)O)cc1
InChIKey: CXBVJKOCUFEOKU-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 342.4, ALogP 1.72, HBA 5, HBD 3, PSA 94.56, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cccc(NC(C)=O)c4)c(C)n3n2)cc1
InChIKey: CAQDOUPTJNZTRI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.56, ALogP 3.03, HBA 8, HBD 3, PSA 126.72, QED 0.34
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3cccc4ccccc34)ccc21
InChIKey: QSQAMOIXGDTMEN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.32, ALogP 2.98, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1cc(=O)n(Cc2ccccc2)c2c1c(C)nn2C
InChIKey: SMGQTRJUILRJJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.33, ALogP 2.4, HBA 4, HBD 0, PSA 39.82, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: CPSNMFMVXIPDSW-MHZLTWQESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.62, ALogP 4.95, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3cc(C)[nH]c(=O)n3)sc2c1
InChIKey: UKNBCSRXKKYUKX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.44, ALogP 2.73, HBA 6, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)no1
InChIKey: NXJPAVQRVUYIKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.31, ALogP 4.71, HBA 4, HBD 2, PSA 80.05, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1OC
InChIKey: DQKNIHOOHUBNKE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.46, ALogP 2.17, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(C(c3ccc(F)cc3)c3nnc(-c4ccccc4)o3)CC2)c1C
InChIKey: WJYADGBJCBQJIT-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 442.54, ALogP 5.4, HBA 5, HBD 0, PSA 45.4, QED 0.41
Compound (SMILES): O=C(O)CCn1cnc2onc(-c3ccccc3Cl)c2c1=O
InChIKey: KVTHWTWYHPGSPG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.7, ALogP 2.18, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): Cc1cc2c(n1-c1ccc(C(=O)NCc3ccccc3Cl)cc1)CCCC2
InChIKey: DOBXMXRTHRDXND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.9, ALogP 5.25, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-NLDZOOGBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CCCN1CC[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: LJDRQPOQHHOXHM-UKRRQHHQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIKey: BQEODKCONSISHP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 656.26, ALogP 7.43, HBA 7, HBD 1, PSA 98.69, QED 0.18
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: GLGZBZPOKQEEEM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.88, ALogP 5.55, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIKey: MMHRRDBCDMVRKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.61, ALogP 6.34, HBA 5, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCC(C)CC2)CC1
InChIKey: SBIQNXARFOINKF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 443.61, ALogP 3.75, HBA 4, HBD 0, PSA 70.05, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1
InChIKey: KZLXSNVFNFVUJP-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 451.48, ALogP 2.94, HBA 8, HBD 0, PSA 86.5, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)o2)cc1
InChIKey: MKHSWNPWLLNCMI-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 339.42, ALogP 3.45, HBA 5, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(C)c1OC
InChIKey: CNLLEXXOAHRKGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 4.11, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BLGJVMWGVALKSE-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.52, ALogP 3.85, HBA 5, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): CCc1cccc2nc3c(c([Si](CC)(CC)CC)c12)Cn1c-3cccc1=O
InChIKey: RILKKVJQPHRFFG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.58