lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)cc1
InChIKey: UJDMQISUHJFSJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.53, ALogP 3.94, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)c2cc(C)sc2C)c1
InChIKey: WYDHLSIVKITELF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 302.4, ALogP 3.67, HBA 4, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(C)c1=O
InChIKey: RTZSLVIIBBHXKR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.28, ALogP 1.82, HBA 6, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC
InChIKey: RHKDRPPRZLHCLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.64, ALogP 3.9, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): O=C(C1CN(C(=O)c2cc3cc(Cl)ccc3o2)c2ccccc2O1)N1CCCCC1
InChIKey: INSXUERQXNJLGR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.88, ALogP 4.51, HBA 4, HBD 0, PSA 62.99, QED 0.61
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: RFDMPFGJHBFJKR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 569.56, ALogP 4.39, HBA 9, HBD 1, PSA 125.94, QED 0.33
Compound (SMILES): Cc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: YTRFADXQRYPGTG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.55, ALogP 3.65, HBA 6, HBD 1, PSA 81.81, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: QLMYZQGCTCZIOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.47, ALogP 5.15, HBA 3, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-n4ccc5ccccc54)s3)CC2)cc1
InChIKey: JKFLVAMQISHWQW-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 473.6, ALogP 4.87, HBA 5, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): CCOc1ccccc1NC(=O)c1sc2nc(-c3ccc(OC)cc3)ccc2c1N
InChIKey: IVMCHBXRACIMNY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.51, ALogP 5.21, HBA 6, HBD 2, PSA 86.47, QED 0.45
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2ccc3nc(-c4ccccc4)cn3n2)c1
InChIKey: BCGNOPMJJBPPRW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.5, ALogP 4.74, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CCN1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: ULWDSLASSOBYLY-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 453.61, ALogP 3.95, HBA 7, HBD 1, PSA 61.85, QED 0.55
Compound (SMILES): CCOc1ccc(Sc2cc(C(=O)NCCCOC)c3ccccc3n2)cc1
InChIKey: MFLNVZBSPLEJGH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.51, ALogP 4.55, HBA 5, HBD 1, PSA 60.45, QED 0.54
Compound (SMILES): Cc1ccc(-n2ncc3c(N(CC(C)C)CC(C)C)ncnc32)c(C)c1
InChIKey: QLMGUTMPFXNXME-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.5, ALogP 4.55, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H]2COC[C@H]2O)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JGCNXCRPAZGLSA-RPAOBMJISA-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 535.62, ALogP 1.68, HBA 11, HBD 2, PSA 154.23, QED 0.18
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: FEIIEBKLYSDLPG-DJWLUETASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 841.02, ALogP 1.08, HBA 10, HBD 11, PSA 308.16, QED 0.07
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCc3c[nH]c4ccccc34)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: FSTUOGOMFVMNCW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 541.7, ALogP 6.06, HBA 5, HBD 2, PSA 92.25, QED 0.31
Compound (SMILES): CC(Sc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)c1ccccc1
InChIKey: NCTCSTJEJHNSHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.54, ALogP 6.06, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): CCOC(=O)c1cccnc1SCC(=O)Nc1ccc(C)cc1C
InChIKey: MZUPXZXGQRBICD-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 344.44, ALogP 3.61, HBA 5, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCCO4)cc1
InChIKey: RPDAFJBQAARQQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.5, ALogP 4.17, HBA 7, HBD 2, PSA 90.82, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1Oc1ccccc1
InChIKey: OUPCBJVFBXTVEP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.36, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3nc(C)ccc3c2=O)cc1
InChIKey: UNETVOBYASRMQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.46, ALogP 4.6, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc1OC
InChIKey: OUUZAAHIBXXWJC-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 458.56, ALogP 4.32, HBA 6, HBD 1, PSA 77.75, QED 0.4
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2cccnc2)n1C
InChIKey: RNYWSASYWOAECU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.33, ALogP 1.67, HBA 9, HBD 0, PSA 104.56, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)c1
InChIKey: BYRQRQFHRHFZAF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.49, ALogP 6.05, HBA 5, HBD 1, PSA 77.77, QED 0.46
Compound (SMILES): COc1ccccc1Cn1ccn(Cc2ccc(C)cc2)c(=O)c1=O
InChIKey: UMLUUFSYEAGERR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 2.42, HBA 5, HBD 0, PSA 53.23, QED 0.67
Compound (SMILES): COC(=O)c1ccc(OC)c(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIKey: FEAFYCALGFUFJF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.97, ALogP 4.45, HBA 8, HBD 0, PSA 84.46, QED 0.32
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](C)c(-c2c3ccccc3cc3ccccc23)s1.[Cl-]
InChIKey: XHDAWLZSHFBFCF-UHFFFAOYSA-M
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 412.54, ALogP 6, HBA 4, HBD 1, PSA 38.03, QED 0.29
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: GLKNCVZDCJIVOS-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 398.42, ALogP 1.18, HBA 8, HBD 0, PSA 104.94, QED 0.56
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: RCNBOXLQMNIIDI-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.42, ALogP 3.34, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)c1cc(C)n(-c2cccc(C)c2C)c1C
InChIKey: VNVNVXZACVGQIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.48, ALogP 4.93, HBA 4, HBD 1, PSA 60.33, QED 0.48
Compound (SMILES): Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(F)c2F)CC(=O)N3)cc1
InChIKey: FRRFWQOEBYGZNI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.45, ALogP 4.12, HBA 4, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): COc1cc(OC)c(NC(=O)c2noc3c2CSc2ccccc2-3)cc1Cl
InChIKey: VMYHTPXGFJKADE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.86, ALogP 4.87, HBA 6, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2)c1
InChIKey: XYAFLPVBVHCWRW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.52, ALogP 3, HBA 6, HBD 0, PSA 62.85, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-CYBMUJFWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: NOFOWWRHEPHDCY-YFPBFOJOSA-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 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccc(C)cc3)s2)cc1
InChIKey: XPNSBPBKPUJPIX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.5, ALogP 2.93, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): COc1cccc(CCn2c(N)cc(=O)[nH]c2=S)c1OC
InChIKey: BSMOEDOKJNQQKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 1.75, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4cccc(Cl)c4)nc4ccncc43)c(C)o2)cc1
InChIKey: XTSOVILUCZUEBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.99, ALogP 6.4, HBA 7, HBD 0, PSA 65.97, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1OC
InChIKey: BAROPIODURICPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 2.53, HBA 7, HBD 2, PSA 120.03, QED 0.67
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)C3=N1
InChIKey: MGGKMNXZGCRASH-LRVQLPGGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 686.74, ALogP 2.79, HBA 12, HBD 0, PSA 144.35, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cnn2-c2cccc(Cl)c2)CC1
InChIKey: TUHOJWUZNHFSKU-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 568.07, ALogP 4.83, HBA 7, HBD 0, PSA 101.12, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc12
InChIKey: CUULIGRCDOPMPJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 474.59, ALogP 4.68, HBA 6, HBD 1, PSA 84.42, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.77, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): CCC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: MENQZABFWGUMEC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.29, ALogP 3.17, HBA 5, HBD 0, PSA 69.4, QED 0.55
Compound (SMILES): Cc1cc(C)c2nc(N3CCN(C(=O)c4cccs4)CC3)sc2c1
InChIKey: GGEFASRHNOBDNL-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 357.5, ALogP 3.94, HBA 5, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CCOc1ccc2oc(C(=O)N(C)CC(=O)Nc3ccc(OCC)c(OCC)c3)c(C)c2c1
InChIKey: JADRTOKLTJRFAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.52, ALogP 4.65, HBA 6, HBD 1, PSA 90.24, QED 0.48
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1ccccc1
InChIKey: CVJCHZPGXKKXMR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-response Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays: 927 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.48, ALogP 2.91, HBA 6, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O
InChIKey: DBWQSCSXHFNTMO-TYAUOURKSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.47, ALogP 5.43, HBA 2, HBD 1, PSA 49.83, QED 0.26
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CN)CCC[C@@]21C
InChIKey: JVVXZOOGOGPDRZ-AQNXPRMDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.48, ALogP 4.78, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DNVNQWUERFZASD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1). (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 241.32, ALogP 3.84, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIKey: NPSUMTXMWIZSKN-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 457.6, ALogP 4.25, HBA 5, HBD 2, PSA 96.86, QED 0.68
Compound (SMILES): COc1ccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)cc1
InChIKey: HNZCBFHGASIYPY-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.36, ALogP 2.49, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1cc(CN(C(=O)Nc2ccccc2)c2ccccn2)cc(OC)c1OC
InChIKey: BIKHDEAKJWJYAX-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 393.44, ALogP 4.35, HBA 5, HBD 1, PSA 72.92, QED 0.65
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: WAWQVWQZTXTNMV-SFHVURJKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.47, ALogP 2.67, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12
InChIKey: NNICNEICKAJPPJ-HUTDAWCJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 507.54, ALogP 2.84, HBA 8, HBD 3, PSA 137.76, QED 0.42
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: GTYAPBMPMBDICW-HNNXBMFYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.49, ALogP 2.12, HBA 7, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)Cc3ccccc3)nc2s1
InChIKey: DACFDHAPIRCFHV-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 343.41, ALogP 2.56, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: GWGLEVFKZVGXCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.58, ALogP 1.9, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)[O-])cc1.O.[Na+]
InChIKey: HWVSNYIAZJHZFQ-UHFFFAOYSA-M
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 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: MWMBZEFGUNTVOF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 567.64, ALogP 6.29, HBA 8, HBD 0, PSA 95.28, QED 0.21
Compound (SMILES): Oc1c(Br)cc(Br)cc1CN(Cc1cc(Br)cc(Br)c1O)C1CCCCC1
InChIKey: CHKKLLVNGFVSBH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 627.01, ALogP 7.48, HBA 3, HBD 2, PSA 43.7, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1
InChIKey: VFPFXDJIIWANTR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.35, ALogP 3.28, HBA 5, HBD 1, PSA 88.6, QED 0.75
Compound (SMILES): CCOc1ccc(OCCC(=O)NNC(=O)c2ccccc2Cl)cc1
InChIKey: QTZHFFHOCDMOIU-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 362.81, ALogP 2.97, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccco3)C=C2C1=O
InChIKey: FUAYWBMACVPWSZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.53, ALogP 4.65, HBA 7, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIKey: ARNBUWNQWNNCQX-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 437.52, ALogP 3.58, HBA 6, HBD 2, PSA 101.15, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: ZQIITTOMIDUQNH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.52, ALogP 2.61, HBA 6, HBD 2, PSA 121.88, QED 0.61
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccccc2F)N1Cc1cccnc1
InChIKey: QCAAUUIORYXERK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.41, ALogP 4.06, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1
InChIKey: XTWVREIKTHTKJV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  28300 nM (pChEMBL 4.547999858856201)
Descriptors: MW 441.6, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)cc2)c1
InChIKey: MFUMTETWWJZKHY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.49, ALogP 3.68, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOCCCNC(=O)C1CCCN(Cc2nc(-c3ccc(CC)cc3)oc2C)C1
InChIKey: QCPHZVUJCWJVQT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.56, ALogP 3.97, HBA 5, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: BJZDFBRGVHPNBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)Cc1nnn[nH]1
InChIKey: WPNCWRFIAFXZPA-QANKJYHBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 501.98, ALogP 0.82, HBA 8, HBD 4, PSA 182.78, QED 0.4
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIKey: BCUUHFYNPDAXCG-PKNBQFBNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.56, ALogP 2.4, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: LWYXFDXUMVEZKS-VQBCNYHNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)N(C)C4CCCCC4)CC3)ccc21
InChIKey: SPNKRTMWKNGTGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.63, ALogP 3.18, HBA 4, HBD 0, PSA 78, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(N)s2)c(C)c1
InChIKey: LQEZRHFISQPTDI-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 294.41, ALogP 2.47, HBA 6, HBD 2, PSA 80.9, QED 0.85
Compound (SMILES): CN/C(=N/C#N)NCCSC[C@H]1N=CN=C1C
InChIKey: CPMCGGSHBSNTOY-SECBINFHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.35, ALogP 0.24, HBA 5, HBD 2, PSA 84.93, QED 0.32
Compound (SMILES): COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
InChIKey: RPSBNIJFWXCPHY-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 431.51, ALogP 1.95, HBA 5, HBD 3, PSA 113.6, QED 0.59