lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCN1CCc2nc(COc3ccccc3)c3c(c2C1)COC(C)C3
InChIKey: VRSOKMREWFZDNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.53, ALogP 4.53, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: WUBGBCFAPAFLAM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.9, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1
InChIKey: PDICRKHOLCUKBK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.89, ALogP 4.09, HBA 6, HBD 1, PSA 109.16, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c(OC)c1
InChIKey: ISGXHHMMIKFDRQ-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 402.9, ALogP 4.45, HBA 5, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc1
InChIKey: OOTXTFRHJMOECT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.51, ALogP 3.07, HBA 7, HBD 2, PSA 97.62, QED 0.45
Compound (SMILES): CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIKey: DPCFZOSRJBYQPV-QINSGFPZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 409.55, ALogP 3.88, HBA 5, HBD 1, PSA 74.68, QED 0.58
Compound (SMILES): CCOc1ccc(CNC(=O)CS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: FVZDCBGKJJUXCD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.47, ALogP 2.18, HBA 7, HBD 1, PSA 98.25, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: BAYCQNHOAMUIBM-LXKONJAMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 724.76, ALogP 3.58, HBA 14, HBD 0, PSA 182.63, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC
InChIKey: IRUDIWPIQBGPGY-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 448.54, ALogP 3.33, HBA 6, HBD 2, PSA 102.96, QED 0.61
Compound (SMILES): COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1
InChIKey: BMFOZSVMUKDKPN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 598.56, ALogP 2.93, HBA 13, HBD 0, PSA 163.1, QED 0.26
Compound (SMILES): CCOc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: FSLSWGMXQRRRRK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.44, ALogP 3.25, HBA 6, HBD 0, PSA 58.81, QED 0.72
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: NVEBXARKNMJIHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)C4CC4)CC3)nc12
InChIKey: XRXBWCTUGORPMB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.86, ALogP 3.32, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIKey: POPLDEXIFABAHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.55, ALogP 4.33, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]
InChIKey: IRGJMZGKFAPCCR-LTCKWSDVSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: CIDLMXVBXRHPFE-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 433.56, ALogP 6.18, HBA 1, HBD 2, PSA 51.89, QED 0.35
Compound (SMILES): N=C(C[C@@H](O)COc1ccccc1-c1ccccc1)N1CCCCC1
InChIKey: HSVZQQYIMKLNLN-GOSISDBHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.45, ALogP 3.95, HBA 3, HBD 2, PSA 56.55, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1/C=N\c1cnc2ccccc2c1
InChIKey: APAGHSCPGGGDFZ-NVMNQCDNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.73, ALogP 4.34, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1
InChIKey: DMMXXRSIPNMYTQ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 33351 nM (pChEMBL 4.480000019073486)
Descriptors: MW 349.46, ALogP 2.27, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: BVCLEOPRZDPOSV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.63, ALogP 5.36, HBA 5, HBD 1, PSA 76.46, QED 0.66
Compound (SMILES): CC1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl
InChIKey: RUYHIJHUVHIMIR-XXXZQDAZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC(C)CCOc1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIKey: UWNYVEWKSVPIGI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.44, ALogP 3.75, HBA 6, HBD 2, PSA 77.46, QED 0.74
Compound (SMILES): O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QOBVZCFFJVHHTC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.43, ALogP 2.68, HBA 7, HBD 0, PSA 84.47, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c(C)cc1Cl
InChIKey: QRCNROURTSRBMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.03, ALogP 5.6, HBA 5, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(C)=O)C3)C2)cc1
InChIKey: SACOWLSDVAZOKV-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.56, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): CC1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1
InChIKey: GSSASKQPWKEGQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.85, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCCCCc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1
InChIKey: GWIHQCKSEFZURR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.53, ALogP 5.96, HBA 4, HBD 0, PSA 47.78, QED 0.25
Compound (SMILES): COc1ccc(OCCn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1
InChIKey: IWFQVSUEYLVPCV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.49, ALogP 4.78, HBA 5, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1-c1ccccc1
InChIKey: HOWGPJLNOBCRFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.31, ALogP 2.98, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1
InChIKey: RGAJHDLJUAEWDG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  68192 nM (pChEMBL 4.165999889373779)
Descriptors: MW 442.46, ALogP 4.12, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)cc1OCC
InChIKey: KHVWOSNPNMFMMR-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 423.51, ALogP 3.38, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: JCYOTGCARHLRLS-OIFRRMEBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.64, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): COc1ccccc1CNC(=O)Cn1ncc2c(C)n(Cc3ccccc3Cl)c(C)c2c1=O
InChIKey: BLSMIMZCYHOPPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.95, ALogP 3.84, HBA 6, HBD 1, PSA 78.15, QED 0.45
Compound (SMILES): CCCN1CCN(CCNC(=O)Nc2cc(C)ccc2OC)CC1
InChIKey: AFYDCRXYCHIPSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.46, ALogP 2.15, HBA 4, HBD 2, PSA 56.84, QED 0.8
Compound (SMILES): O=C1OC(=O)[C@@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChIKey: JAABVEXCGCXWRR-FSIIMWSLSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 168.15, ALogP -0.14, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21
InChIKey: KTEXNACQROZXEV-WTSFOFRHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: MQPHBYDSIHHOOX-NXEUXOIXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 567.71, ALogP 5.74, HBA 8, HBD 1, PSA 120.09, QED 0.13
Compound (SMILES): Cc1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
InChIKey: YYYARFHFWYKNLF-VXPUYCOJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.47, ALogP 4.07, HBA 7, HBD 3, PSA 153.69, QED 0.41
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=C(OC)C1=O)c1ccccc1
InChIKey: LJEJBLOFFDLRIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\Nc2ccc3ccccc3n2)c1O
InChIKey: RLGCDBYMJUKHRX-YVLHZVERSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 308.3, ALogP 3.29, HBA 6, HBD 2, PSA 100.65, QED 0.44
Compound (SMILES): CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: LDYMCRRFCMRFKB-KYZVSKTDSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Cc2csc(COc3cccc(C)c3)n2)cc1OC
InChIKey: JGQXOYAXUTYCET-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 398.48, ALogP 4.23, HBA 6, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1
InChIKey: BGZWUBYGWKILSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.06, ALogP 4.21, HBA 6, HBD 2, PSA 102.2, QED 0.31
Compound (SMILES): CCCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C
InChIKey: KAVBPSFKJJPEEJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.36, ALogP 3.47, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1F
InChIKey: AQYCUMVXNLJNMH-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 469.58, ALogP 3.98, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CCC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: XZHYFQUKEOJHPN-BUHFOSPRSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.41, ALogP 5.25, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: RCTAZFSBFJHPEM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 596.56, ALogP 4.04, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2C(F)(F)F)cc1
InChIKey: RUDNIOFFLPQNQV-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 389.37, ALogP 5.19, HBA 3, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCCCC5)cc(C)c4c3)CC2)c1
InChIKey: FCGBMZLQONWIAI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 513.69, ALogP 5.22, HBA 5, HBD 1, PSA 68.78, QED 0.49
Compound (SMILES): CC12C=C(/C=C/c3ccc(F)cc3)C(C)(C1)C(c1ccc(F)cc1)CC2=O
InChIKey: MLERNJKRLAOFMP-FPYGCLRLSA-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 364.44, ALogP 6.08, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC[C@H]3C3CO[C@@H](C(C)(C)O)[C@H](O)C3)[C@@]21C
InChIKey: XDSCBKRFIHUOTA-YCMONVQKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 528.73, ALogP 5.02, HBA 6, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(Oc1ccc(O)cc1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIKey: LOTSPVPQHAUHCE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 754.7, ALogP 7.08, HBA 16, HBD 1, PSA 205.72, QED 0.08
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)cc1C
InChIKey: ZFMYMFZSGNQUJB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): COCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2C1c1ccc(C(C)C)cc1
InChIKey: QKWWZJWINZOZJA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.5, ALogP 4.41, HBA 4, HBD 2, PSA 78.45, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(COC(=O)CCOc2ccc(C)cc2)NC(=O)NC1C
InChIKey: YJHNMMYZDCMOCE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.41, ALogP 1.83, HBA 6, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): CC1CCC(C(C)[C@H]2CCC3C4CC(=O)C5C[C@@H](O)CC[C@]5(C)C4CC[C@@]32C)=NC1
InChIKey: QAGPPGDCPAPQLW-FQUZLJTOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.65, ALogP 5.69, HBA 3, HBD 1, PSA 49.66, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCN(Cc2ccc(Br)s2)C3)c(OC)c1
InChIKey: GVHBLEIJJNXYOS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.39, ALogP 4.62, HBA 7, HBD 1, PSA 59.51, QED 0.58
Compound (SMILES): Cc1cc(C#Cc2c(-c3ccccc3)n(C)c3ccccc23)ccc1F
InChIKey: LVCDSXHUQHXVNZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.41, ALogP 5.69, HBA 1, HBD 0, PSA 4.93, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21)Nc1ccccc1F
InChIKey: JSIIGFSROJHJRQ-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 580.57, ALogP 3.65, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): CCOc1ccccc1Nc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C#N
InChIKey: XJNRBTJWEQUPTD-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 397.89, ALogP 5.23, HBA 6, HBD 2, PSA 88.14, QED 0.56
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1cccc(Cl)c1
InChIKey: LCEMVLFMDXNHHN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.74, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4OC)ncn3)c2c1
InChIKey: DFPIDMUXWOBPBG-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccc(Cc2c(C)nn(-c3nc(C)c(C(=O)Nc4cccc(C(C)=O)c4)s3)c2C)cc1
InChIKey: HMGICKOMBNQUEI-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 474.59, ALogP 5.31, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1
InChIKey: KYUFUPUIQKVPQI-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  12625 nM (pChEMBL 4.89900016784668)
Descriptors: MW 488.61, ALogP 3.24, HBA 7, HBD 0, PSA 85.38, QED 0.42
Compound (SMILES): Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: DWIYZXQGUNINNP-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 426.43, ALogP 1.59, HBA 6, HBD 3, PSA 138.85, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
InChIKey: GYJWAHKCBLWOOG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.35, ALogP 3.03, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1c(C)oc2c1C1=NCCN1C=N2
InChIKey: GJMSKQXTLTXNGY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.33, ALogP 3.02, HBA 5, HBD 1, PSA 70.2, QED 0.92
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIKey: LSTJELIFHPNUHP-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 477.56, ALogP 4.34, HBA 8, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIKey: PCQNVYMENBFESS-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 478, ALogP 3.92, HBA 7, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCC2)c1ccccc1F
InChIKey: LVRZINSYVDHYGP-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 428.92, ALogP 5.92, HBA 3, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(s1)-c1ccccc1SC2
InChIKey: QZWDDESMBGPGEG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.52, ALogP 4.09, HBA 4, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(SCCN2CCC(C)CCC2=O)cc1
InChIKey: FKGRAOXAINTQBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67487 nM (pChEMBL 4.171000003814697)
Descriptors: MW 277.43, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc(O)ccc4c3)C2)cc1C
InChIKey: IMHYHMSMYPZENC-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 439.54, ALogP 3.6, HBA 5, HBD 2, PSA 99.6, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: NLYNIQVVOYNOIQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.55, ALogP 5.88, HBA 2, HBD 2, PSA 61.12, QED 0.36
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)CCC[C@@H]1C
InChIKey: VZTPJIRCIWXVRL-WNFHGEQPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.61, ALogP 3.15, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: VTHHPOGSEPNNAH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.43, ALogP 3.25, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccnc4)nc32)cc1Cl
InChIKey: MRLMXQGVKHJRGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.81, ALogP 5.77, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1
InChIKey: NYXAFYHVZMBYKD-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 476.58, ALogP 4.02, HBA 8, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: WVWNLUQKQFYTJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.46, ALogP 2.9, HBA 6, HBD 2, PSA 89.13, QED 0.58