lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Clc1cccc2c3c([nH]c12)CCNC3
InChIKey: UFQZMXLDUKSIOB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 22128 nM (pChEMBL 4.659999847412109)
Descriptors: MW 206.68, ALogP 2.47, HBA 1, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1C
InChIKey: XTGVISIPEFUMSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.55, ALogP 2.74, HBA 7, HBD 1, PSA 101.49, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1
InChIKey: OUBQKYSXGJOMLX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.49, ALogP 2.83, HBA 6, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCC(=O)N3CCCCC3)s2)cc1
InChIKey: BEFOUBRCYXCGJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.52, ALogP 3.6, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(C)cc2)CC1
InChIKey: GTMUVDHQWFUONY-CCEZHUSRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 507.66, ALogP 4.91, HBA 5, HBD 0, PSA 83.72, QED 0.43
Compound (SMILES): CCn1cc(C(=O)N(C)c2ccc(C(C)C)cc2)c2cc(OC)c(OC)cc2c1=O
InChIKey: IGLAHLDADDMLDF-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 408.5, ALogP 4.44, HBA 5, HBD 0, PSA 60.77, QED 0.61
Compound (SMILES): CCc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: WOQPRPLHMDABJZ-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 459.6, ALogP 5.82, HBA 8, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc(OCC)c1OCC
InChIKey: HOTSSOZYEOHXGN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.52, ALogP 5.65, HBA 7, HBD 1, PSA 95.71, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1
InChIKey: BRRNDUDBTHJTJM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.49, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1Cl
InChIKey: NSNXYPIUWPCZSR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 434.93, ALogP 3.9, HBA 4, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1
InChIKey: IUHBEPSJIMEOCA-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 465.6, ALogP 4.71, HBA 6, HBD 0, PSA 80.23, QED 0.4
Compound (SMILES): O=C(Cn1cc(SCc2cccc(F)c2)c2ccccc21)N1CCOCC1
InChIKey: DBBWCCWYTGZTHE-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 384.48, ALogP 3.93, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3cccc4ccccc34)c(NC3CCCCC3)o2)cc1
InChIKey: WQGKUSUWFIAQRR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 6.91, HBA 3, HBD 1, PSA 38.06, QED 0.43
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc(F)c1
InChIKey: HCUSLZQHQRZBBE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.27, ALogP 2.35, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1cccc(-c2nc(NCCc3c[nH]c4ccc(OC)cc34)c3ccccc3n2)c1
InChIKey: HLCYIWXIGHWUSQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3ccc(OCC)cc3c2=O)cc1
InChIKey: QXXYBYMGNAYEFU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.58, ALogP 5.29, HBA 6, HBD 1, PSA 86.63, QED 0.32
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C
InChIKey: SUYHNOHTOZLJQT-OKFYXZINSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.91, ALogP 3.82, HBA 6, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C(=O)N(C)C)c1C
InChIKey: BFFCUNNAOUKVHQ-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 525.61, ALogP 1.79, HBA 9, HBD 2, PSA 148.18, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: AEYBKYKUPWYPDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.4, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)n(C)c3cc(-c4ccccc4C)nn3c2=O)cc(OC)c1OC
InChIKey: IENMZGWLJIXQLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 490.56, ALogP 3.91, HBA 8, HBD 1, PSA 96.09, QED 0.4
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: WDMWVLXSQSVCCT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.5, ALogP 4.58, HBA 5, HBD 0, PSA 46.84, QED 0.52
Compound (SMILES): CCN(CC)C(=O)OCCc1cc2ccccc2c(=O)o1
InChIKey: KLVSWIMDHMJHKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.33, ALogP 2.81, HBA 4, HBD 0, PSA 59.75, QED 0.85
Compound (SMILES): COC(=O)C1(CC(C)C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: MVBWBQNHPLNREC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(Nc3ccc(CC)cc3)c12
InChIKey: ZUHJCOGNKHASRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.4, ALogP 4.32, HBA 6, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2cccc(F)c2)n2nc(SCc3ccccc3F)nc2N1
InChIKey: AJXUYRJPYYAPRX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.54, ALogP 5.17, HBA 7, HBD 2, PSA 84.73, QED 0.36
Compound (SMILES): Clc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1Cl
InChIKey: DSKROGDFKFHWEI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.32, ALogP 4.45, HBA 6, HBD 0, PSA 50.08, QED 0.49
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1ccc(Cl)cc1
InChIKey: POUZJCYXBNPPRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.78, ALogP 4.88, HBA 4, HBD 0, PSA 44.37, QED 0.5
Compound (SMILES): O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCC1
InChIKey: RLGXOBGVDZEVCD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.37, ALogP 2.47, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1
InChIKey: VHWTZWJQJZIDCI-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 445.54, ALogP 1.68, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: AXWVLTPKVNUVNM-FQEVSTJZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.49, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2F)c1OC
InChIKey: RFXNDHOQELACNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.47, ALogP 5.14, HBA 4, HBD 0, PSA 51.13, QED 0.58
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1
InChIKey: CIUGVWSMYXQVIL-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 383.28, ALogP 5.97, HBA 3, HBD 0, PSA 27.05, QED 0.42
Compound (SMILES): Cc1cccc2sc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12.Cl
InChIKey: WHCNQWGGVMVPEZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.62, ALogP 3.13, HBA 7, HBD 0, PSA 79.81, QED 0.5
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: OKPKKIDWNXPJDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.46, ALogP 4.78, HBA 4, HBD 0, PSA 37.61, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(c4ccccc4)CC3)c12
InChIKey: RVQBJYSSFNOIHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.54, ALogP 3.64, HBA 8, HBD 1, PSA 83.73, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1
InChIKey: ZWWXMAWHAHOASW-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 343.45, ALogP 3.86, HBA 6, HBD 0, PSA 57.01, QED 0.56
Compound (SMILES): O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIKey: FJBHCVWTVKOZGQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 335.7, ALogP 2.44, HBA 6, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1Cl
InChIKey: PIYIIQGAASPPPX-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 585.06, ALogP 3.95, HBA 7, HBD 1, PSA 100.95, QED 0.35
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCc1ccc(F)cc1
InChIKey: FOKLELUHVXCUPC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.54, ALogP 2.43, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1cc(N2CCNCC2)ncn1
InChIKey: CBPPIXQULXGTGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.31, ALogP 1.16, HBA 6, HBD 1, PSA 67.08, QED 0.87
Compound (SMILES): Nc1nnc2c(n1)[nH]c1ccccc12
InChIKey: ASGZIQFYJJFISO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)C[S+]([O-])C3)c(C)c1
InChIKey: BXQGGEXWNJDPBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.1, HBA 5, HBD 1, PSA 83.12, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2cccc(Cl)c2C)C2(CCCCCC2)OC1=O
InChIKey: NAUJICFMGJTCDZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.84, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1cc2oc(=O)cc(-c3ccc(-c4cccc(N)c4)cc3)c2c(OC)c1OC
InChIKey: UKOOLEBSIPSICF-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 403.43, ALogP 4.74, HBA 6, HBD 1, PSA 83.92, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIKey: KJUDDJVGGNKMQB-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 473.55, ALogP 2.29, HBA 8, HBD 0, PSA 102.06, QED 0.51
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccccc2)CCC1=O)c1cccc(C)c1
InChIKey: OFTQRRKAOSURAK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.53, ALogP 3.35, HBA 4, HBD 1, PSA 65.01, QED 0.65
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc(C(=O)OC)c1
InChIKey: ZIWAHONKTPMAHP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.35, ALogP 2.73, HBA 7, HBD 1, PSA 119.08, QED 0.61
Compound (SMILES): CC(=O)CSc1nnc2nc(O)cc(N)n12
InChIKey: NFENABTUWOGPLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.26, ALogP 0.09, HBA 8, HBD 2, PSA 106.4, QED 0.73
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: ZIEIFNSHQFGQEB-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 408.55, ALogP 2.83, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): COC(=O)C1(Cc2cc(-c3cccnc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ZWDPLGLEMHNSRJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.46, ALogP 3.47, HBA 7, HBD 0, PSA 94.76, QED 0.72
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)CC1
InChIKey: GTPQNGKPMBXKLA-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 392.5, ALogP 2.79, HBA 5, HBD 1, PSA 61.61, QED 0.63
Compound (SMILES): CCc1c2c(nc3ccc4c(c13)OCCO4)-c1nc3ccccc3c(=O)n1C2
InChIKey: LGCINQPNMNXYHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.4, ALogP 3.31, HBA 6, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): COCCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIKey: AULCCKWGFUXGCP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.54, ALogP 5.18, HBA 3, HBD 1, PSA 43.26, QED 0.44
Compound (SMILES): CO[C@H]1COC(=O)CCC[C@H](C)[C@@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: FZLFAJLXDXIQDX-OOSZZEIASA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.43, ALogP 2.51, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCCCOc1ccccc1)C1CCCCC1
InChIKey: ASBFYSZRZOQALP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 419.57, ALogP 5.13, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COc1cccc2cc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)oc12
InChIKey: CXWVEBKQWGLEHG-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 348.35, ALogP 3.08, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): CCCc1cc(-c2ccc3c(c2)COc2c4ccccc4nn2-3)on1
InChIKey: SHGPJFAJVLXQRD-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 331.38, ALogP 4.53, HBA 5, HBD 0, PSA 53.08, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)oc2c(F)cccc12
InChIKey: YQDZNFNNGYMNDH-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 380.44, ALogP 1.83, HBA 5, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cccc(SC)c2)c1C
InChIKey: LFULPIMTPGHCJK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.48, ALogP 4.1, HBA 4, HBD 2, PSA 71.19, QED 0.58
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]12F
InChIKey: GFNANZIMVAIWHM-WNOHMUIFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): COc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIKey: GZNBVZMRGPNHFM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.59, ALogP 4.6, HBA 10, HBD 0, PSA 82.07, QED 0.23
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1
InChIKey: UPSSHTFBWKMHMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.5, ALogP 2.93, HBA 6, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ORNBQBCIOKFOEO-PRDKCSMWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2Br)c1N
InChIKey: DUOOUGSCXXBOIZ-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 445.28, ALogP 2.52, HBA 7, HBD 3, PSA 124.16, QED 0.54
Compound (SMILES): c1ccc(-c2cccc(N3CC[C@@]4(CCCNC4)C3)c2)cc1
InChIKey: GMBJJMHTWIGFPH-HXUWFJFHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.43, ALogP 3.93, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1c(CNCCc2ccc(S(N)(=O)=O)cc2)c(C(=O)O)c(C)n1Cc1ccc(Cl)cc1
InChIKey: NTPGPORURSCSPU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476, ALogP 3.48, HBA 5, HBD 3, PSA 114.42, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIKey: ICNSPKSHORURHU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cc(OC(C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c(C)cc(=O)oc2c1
InChIKey: XWURMJXPBINAQM-KURUOMIPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.46, ALogP 3.18, HBA 5, HBD 2, PSA 105.84, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: ULRUDVLHGZJLMB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.46, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): COCc1ccc(-c2ccc3c(c2)c(C#Cc2ccsc2)c(-c2cc(OC)cc(OC)c2)n3C)cc1
InChIKey: FEGRFLUUSZOEGT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 493.63, ALogP 7.14, HBA 5, HBD 0, PSA 32.62, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c1
InChIKey: QKLMRHFZRDLKGF-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 425.47, ALogP 2.74, HBA 8, HBD 1, PSA 91.68, QED 0.61
Compound (SMILES): CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: JBGNOPQJPVATAN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 498.92, ALogP 1.99, HBA 8, HBD 2, PSA 144.56, QED 0.34
Compound (SMILES): CCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1
InChIKey: NGYJUMWSWKNTMS-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 500.46, ALogP 3.07, HBA 4, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): COc1ccc(C(CNC(=O)CCNC(=O)c2ccccc2OC)N2CCCC2)cc1
InChIKey: PFQBFNZJYJLJEQ-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 425.53, ALogP 2.78, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: GGUUGMPDKNFREL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.41, ALogP 4.79, HBA 6, HBD 1, PSA 57.02, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCCCC4)ccc32)c(Br)c1
InChIKey: HUGPALVRFDGTEN-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 534.48, ALogP 4.2, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(OC)cc1
InChIKey: JAJVNLLUMFRQPH-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 423.49, ALogP 2.08, HBA 6, HBD 2, PSA 117.8, QED 0.63
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1ccccn1
InChIKey: TYJOZQPWZAXMQI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.42, ALogP 3, HBA 7, HBD 2, PSA 93.96, QED 0.71
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: JEXPIPYAMSQYLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.48, ALogP 3.98, HBA 4, HBD 1, PSA 78.68, QED 0.81