lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1OC
InChIKey: RPZMCBLEFODYTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.95, ALogP 4.55, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-MRXNPFEDSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: NIKQJGYEANXGOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.44, ALogP 4.41, HBA 6, HBD 1, PSA 88.15, QED 0.73
Compound (SMILES): CCC(Sc1nnc(C)n2c1cc1occc12)C(=O)Nc1ccccc1F
InChIKey: MGWLAJTXBNMTLH-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 384.44, ALogP 4.43, HBA 6, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4[C@@](O)(C(=O)OC)C1OC(C)=O)C32
InChIKey: CXBGOBGJHGGWIE-BXNZNNEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.54, ALogP 1.64, HBA 8, HBD 1, PSA 88.54, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(Cc3cccc(F)c3)c2=O)cc1
InChIKey: UOMRDCHFZJWGBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527.98, ALogP 5.23, HBA 5, HBD 1, PSA 73.1, QED 0.33
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: KQZWRADRAUMGFB-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 438.52, ALogP 4.39, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1
InChIKey: FFDAXLVVNOSRRB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.9, ALogP 5.05, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: NKKMHFZVLPLVCV-IEBWSBKVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 3.28, HBA 5, HBD 0, PSA 62.21, QED 0.84
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NCC1(N2CCOCC2)CCCCC1
InChIKey: DXTYIAOFTZLIOE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 377.44, ALogP 2.12, HBA 6, HBD 1, PSA 93.94, QED 0.58
Compound (SMILES): CCOc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1
InChIKey: JHSGVPOOQRBCIT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.3, ALogP 5.32, HBA 3, HBD 1, PSA 51.46, QED 0.57
Compound (SMILES): Cc1nnc(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: NFKYIONTPXGPAY-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 492.99, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-NMMAEDQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cnc(C)cn2)n1
InChIKey: IZURBZZRCIOEHE-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 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)CC(C)(C)CC1=Nc2ccccc2S(=O)(=O)N1
InChIKey: XPURLVYSUCBGNK-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 473.55, ALogP 3.4, HBA 7, HBD 2, PSA 123.16, QED 0.54
Compound (SMILES): COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1)C(C)C
InChIKey: ZMRBDXQZDINJLH-NNWRFLSQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.38, ALogP 4.08, HBA 8, HBD 1, PSA 109.39, QED 0.53
Compound (SMILES): O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21
InChIKey: LTXPJUHAUKZMOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.91, ALogP 5.95, HBA 6, HBD 0, PSA 72.81, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sccc1S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: RBCLFKLYLYJDDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 18390 nM (pChEMBL 4.739999771118164)
Descriptors: MW 443.44, ALogP 5.13, HBA 4, HBD 1, PSA 63.24, QED 0.56
Compound (SMILES): CC(NC(=O)c1ccc(N2Cc3ccccc3Oc3ncccc32)s1)c1ccccc1
InChIKey: DQXSWQKNKYHFJN-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 427.53, ALogP 6.08, HBA 5, HBD 1, PSA 54.46, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(CC)cc1
InChIKey: QEVQZWTWQVUQGX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.5, ALogP 4.44, HBA 5, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1
InChIKey: RGRXIYYNSGCPGK-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 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: SIYWRTMUIWZFHI-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.46, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BUZVQPUHTHTSBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.37, ALogP 2.28, HBA 5, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3oc(=O)n(Cc4ccccc4)c3c2)cc1
InChIKey: JBZYWAIUCGCGNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 4.46, HBA 4, HBD 1, PSA 64.24, QED 0.56
Compound (SMILES): CCCn1c(=O)sc2cc(NC(=O)c3ccc(OC)c(Br)c3)ccc21
InChIKey: CWARJJCQDDLNSM-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 421.32, ALogP 4.5, HBA 5, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XXZBLNPKWMWSJQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 420.39, ALogP 2.82, HBA 6, HBD 0, PSA 71.58, QED 0.64
Compound (SMILES): CN(C)Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccc1CN(C)C
InChIKey: IBOBEXDBNVGMKY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.62, ALogP 6.07, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)cc1
InChIKey: FZULMULSPNFZLU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.64, ALogP 4.93, HBA 5, HBD 1, PSA 57.58, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1C
InChIKey: LIXBMLIPCHMSSB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.55, ALogP 5.14, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): COc1ccccc1COCC(O)CNCCc1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: HQGLEAGJNNIEGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.41, ALogP 3.42, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCOCC4)cc32)c1
InChIKey: HWBJRLXVTAZTFB-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 490.58, ALogP 3.77, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CSc1c2c(nc3ccccc13)CCC2
InChIKey: GQHAYTRJSGOKRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.37, ALogP 5.53, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIKey: DUHUCHOQIDJXAT-NWIHUDFTSA-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 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)cc1
InChIKey: UCWNBDBRCVIWTR-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 437.57, ALogP 4.24, HBA 6, HBD 0, PSA 58.81, QED 0.55
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C3CCCCN3C=C2C1=O
InChIKey: VWLCQFXKTKXEKR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.41, ALogP 2.82, HBA 5, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)ccc1Cl
InChIKey: UREHZUJFDOCNLO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.95, ALogP 4.3, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CSCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-IKGGRYGDSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)cc1
InChIKey: WBSZFCOZXDJZQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.48, ALogP 5.04, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: JJOVQVWOTSPFDG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.53, ALogP 5.33, HBA 2, HBD 1, PSA 39.34, QED 0.5
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: XFJUIIGKDFPAIO-CCEZHUSRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.55, ALogP 4.94, HBA 4, HBD 1, PSA 45.47, QED 0.38
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: MCCJBIJAGLKPEA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.47, ALogP 3.63, HBA 6, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)cc1
InChIKey: YNUJRXIETHCFGX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.64, ALogP 3.39, HBA 7, HBD 1, PSA 101.37, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCc3ccc(C)cc3)N2C1=O
InChIKey: TVJRAFYEIFHCKI-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 512.64, ALogP 4.99, HBA 6, HBD 1, PSA 83.36, QED 0.46
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: XYSZBQYDCSKVSM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.37, ALogP 5.55, HBA 4, HBD 0, PSA 42.16, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nccc(NCc2cccnc2)n1
InChIKey: WYYGAXPCWJWNCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12
InChIKey: CYNCKEPMUMXTOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccc(OCCCCn2c(C3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1
InChIKey: WNFFGBUZOPPRFI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 490, ALogP 6.08, HBA 5, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)no2)cc1OC
InChIKey: XJLIZNAHRZXALW-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 450.47, ALogP 4.61, HBA 7, HBD 1, PSA 91.41, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: FOGAQLHGZGHVNS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.94, ALogP 2.79, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccccc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: JGFQQJXIEAPMDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.54, ALogP 3.87, HBA 7, HBD 1, PSA 84.91, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1cncnc1N(C)Cc1ccco1
InChIKey: IVLZVEBIBSKNRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.32, ALogP 2.98, HBA 6, HBD 0, PSA 68.19, QED 0.73
Compound (SMILES): C[C@@]12C(=O)N(Cc3ccc(-c4ccccc4)cc3)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIKey: QERVPAAPVOFFOE-SMPYYINLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 581.67, ALogP 5.18, HBA 4, HBD 0, PSA 78, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cc2ccccc2o1
InChIKey: GMSSVOXSUAKVON-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 285.73, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: VNANCZJRYAGLQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.44, ALogP 2.6, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
InChIKey: VIEOBRYFFLBDIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.44, ALogP 2.16, HBA 4, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): Cc1cnc(CNc2cc(-c3cccnc3)ncn2)cn1
InChIKey: MBRVATLOWDONGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.32, ALogP 2.25, HBA 6, HBD 1, PSA 76.48, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O
InChIKey: JQKXFHAVNXZVNL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.5, ALogP 3.58, HBA 4, HBD 3, PSA 108.13, QED 0.37
Compound (SMILES): S[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: FAYCWBNEJGQOEO-GFCCVEGCSA-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 207.34, ALogP 2.58, HBA 2, HBD 1, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: YVSYAPUGLZMMEX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.14, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccccc21)NCc1cccs1
InChIKey: HGJKYXFVZZFOTQ-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 330.41, ALogP 2.57, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(C1CC1)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIKey: RUAFBDMLVAAKMG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.38, ALogP 2.49, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1
InChIKey: FFQXEHWXGGKWFE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 4.4, HBA 7, HBD 1, PSA 95.22, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)o2)cc1
InChIKey: YVERBSOAJUIBFA-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 455.56, ALogP 3.7, HBA 5, HBD 0, PSA 72.64, QED 0.53
Compound (SMILES): CCCN[C@@H](C)C(=O)Nc1ccccc1C
InChIKey: MVFGUOIZUNYYSO-NSHDSACASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.32, ALogP 2.32, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2)c1
InChIKey: AGANQOXCQYFJLW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.55, ALogP 4.09, HBA 5, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): Cc1cccc(-n2c(C)nc3cc(C(=O)NCCC4=CCCCC4)ccc32)c1
InChIKey: UJIRGANHNQIQIU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: NZQAYJQFOLVXLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.84, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@H]12
InChIKey: GIXSMPKPLALJDT-IZMNEFIMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.64, ALogP 3.73, HBA 8, HBD 2, PSA 117.89, QED 0.22
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(Cl)c3)CC2=O)cc1
InChIKey: AGHUMTRLJJPBLP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.95, ALogP 5.66, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3nc(-c4ccc(Cl)cc4)cs3)cc21
InChIKey: RUZSDQMZKNJMRE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.93, ALogP 5.73, HBA 4, HBD 1, PSA 62.82, QED 0.45
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1.Cl
InChIKey: KAEZLYMUWOJCHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.76, ALogP 5.26, HBA 6, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): OCCCc1nc2n(n1)C(c1cccc(Cl)c1)C=C(c1ccccc1)N2
InChIKey: MSCLRERCEXWQHS-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 366.85, ALogP 3.91, HBA 5, HBD 2, PSA 62.97, QED 0.72
Compound (SMILES): COc1cccc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)c1
InChIKey: ZSWKZTDHTNLCBH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.49, ALogP 5.57, HBA 6, HBD 0, PSA 58.4, QED 0.37
Compound (SMILES): NNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIKey: PFOOAAOTOXULHN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.3, ALogP 3.25, HBA 6, HBD 2, PSA 81.13, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIKey: WGQQSKGYWCRGDY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.48, ALogP 4.23, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1CC1
InChIKey: IONWETXPBSRZRJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.36, ALogP 1.9, HBA 6, HBD 1, PSA 98.54, QED 0.36
Compound (SMILES): FC(F)(F)C1=Nc2cccc3cccc(c23)N1
InChIKey: HVARHVMCZYYPQJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.2, ALogP 3.86, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: WWAXXLFCKFXHRE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.77, ALogP 3.83, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O
InChIKey: DLXXALMFLHHCTQ-KFIJRQPUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 295.29, ALogP 0.34, HBA 4, HBD 2, PSA 111.98, QED 0.71
Compound (SMILES): COc1cccc(-c2nccc(NCCc3c[nH]c4ccc(OC)cc34)n2)c1
InChIKey: FPFRMESVMCSVRP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5