lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: GCHQPCDFDXKOFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.38, ALogP 2.45, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCOc1ccccc1C(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIKey: VTWDXACUUMBIDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.55, ALogP 4.94, HBA 7, HBD 0, PSA 87.49, QED 0.35
Compound (SMILES): CCCN(CCC)c1nc(-c2ccccc2F)nc2ccccc12
InChIKey: CERZUSYCGVPYPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.42, ALogP 5.06, HBA 3, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1
InChIKey: AVNUEMYTFZJPBX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.44, ALogP 4.15, HBA 5, HBD 1, PSA 80.76, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1Cl
InChIKey: ITPLSHIIUNZMMD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.72, ALogP 3.85, HBA 5, HBD 1, PSA 77.5, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O
InChIKey: VGRCOQJDWDPJRB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.21, ALogP 2.03, HBA 7, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OC(C)C3)cc1OC
InChIKey: IXGCJBSPHWRIRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.85, ALogP 3.71, HBA 6, HBD 1, PSA 78.79, QED 0.7
Compound (SMILES): CCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: JKHKEWJTDNBSFZ-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 424.6, ALogP 5.17, HBA 7, HBD 0, PSA 52.19, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIKey: ALQWZYAKPDXVQR-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 396.9, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(CNC(=O)C1CCN(C(=O)c2cc3sccc3n2C)CC1)c1ccccc1
InChIKey: VNEDGJIUBVSHDK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.56, ALogP 4.01, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2c(Cl)cncc2Cl)cc1Br
InChIKey: BMWVMHUSJDJACJ-JFQJCAQQSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.92, ALogP 5.07, HBA 4, HBD 2, PSA 57.51, QED 0.52
Compound (SMILES): COCCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: NLSVMQKAKHKBNM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 466.61, ALogP 3.48, HBA 8, HBD 1, PSA 102.43, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C2CC2)CC1
InChIKey: CYSVQWOJBGLUTQ-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 367.47, ALogP 0.67, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Cc1c(-c2csc(N)n2)c2ccccc2n1C
InChIKey: SHMYJDZPJJBVQW-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 243.34, ALogP 3.19, HBA 4, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): CC(OC(=O)CCN1C(=O)C2CC=CCC2C1=O)C(=O)Nc1cccc(C#N)c1
InChIKey: SJDVECFWXOFSPN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.42, ALogP 1.77, HBA 6, HBD 1, PSA 116.57, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)n1
InChIKey: KXNYKSJHNTUBAO-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 361.45, ALogP 2.85, HBA 5, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCCCC4C)c(F)cc3c2=O)cc1
InChIKey: CPFDNCOCIMWJRR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 442.56, ALogP 4.45, HBA 5, HBD 0, PSA 59.38, QED 0.6
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4C)cc3)coc2c1C
InChIKey: OZXXDSKFNGKXOY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.57, ALogP 4.79, HBA 4, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1
InChIKey: CXHKZHZLDMQGFF-MVTUETPCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 52673.2 nM (pChEMBL 4.28000020980835)
Descriptors: MW 513.61, ALogP 0.46, HBA 13, HBD 3, PSA 172.99, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: PAENLEILQGYHGD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 464.97, ALogP 3.3, HBA 5, HBD 1, PSA 92.78, QED 0.63
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: OMZHNKAHOLCVGW-AKLUTMOASA-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 520.59, ALogP 3.74, HBA 7, HBD 1, PSA 117.61, QED 0.57
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: RBXJPYMCKQMUHW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.79, ALogP 7.73, HBA 2, HBD 2, PSA 59.8, QED 0.13
Compound (SMILES): CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-PMACEKPBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): CCOc1ccc(CNC(=O)C2=Cc3cc(Br)ccc3OC2)cc1OC
InChIKey: YGAIHNLAWNUTOH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.29, ALogP 3.95, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: YIMSSNYBGQLBLO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 2.69, HBA 8, HBD 0, PSA 82.37, QED 0.51
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)c2ccccc2OC)cc1
InChIKey: IDFLVSYGEYZZGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.57, ALogP 5.8, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): COc1ccccc1-c1cnn2c(NCc3ccccc3)cc(C)nc12
InChIKey: OVDRNBAKSVSDHU-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.42, ALogP 4.33, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)Cc1noc2ccc(C)cc12
InChIKey: FGXHZYXTYXUMET-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 310.35, ALogP 3.72, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCN1CCN(c2csc3ccc(C)cc3c2=O)CC1
InChIKey: LQCWZSLDHHMYIN-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 288.42, ALogP 2.71, HBA 4, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: KRLKAHWTOUBUEI-NRFANRHFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.56, ALogP 2.77, HBA 7, HBD 3, PSA 139.48, QED 0.32
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: MDNKTFRSQXYCHQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.42, ALogP 5.6, HBA 6, HBD 0, PSA 66.46, QED 0.36
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIKey: RVKJMMMPXXMWBR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.55, ALogP 1.43, HBA 6, HBD 0, PSA 101.06, QED 0.63
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc32)cc(OC)c1
InChIKey: UIFCKIBRJNKTBA-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 489.55, ALogP 2.29, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC
InChIKey: JEPWNNRPBBJYQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.53, ALogP 2.04, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CC1CCCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: HXJAQGXFQZEBPW-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.23, ALogP 4.12, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2cccnc21)Nc1ccccc1Br
InChIKey: GKWAIHNWTSFOPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.29, ALogP 3.83, HBA 5, HBD 1, PSA 68.4, QED 0.53
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC
InChIKey: OPRCNDSJDBSPKF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.61, ALogP 4.77, HBA 4, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc(F)cc1
InChIKey: NFCWIHRGPPYDOS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 439.41, ALogP 3.32, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(O)c2)nc1C
InChIKey: DDOAREOGVFIJMF-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 490.54, ALogP 4.81, HBA 8, HBD 1, PSA 109.94, QED 0.41
Compound (SMILES): CC(C)CC(C(=O)NCCc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: QADZQPAVJPLTBP-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 350.46, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(c1cccs1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIKey: QHVHMPYHBMZHSP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.33, ALogP 3.2, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Cn3ncc4c([nH]c5ccc(C)cc54)c3=O)CC2)c(C)c1
InChIKey: FHGNYBLFBVPGSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.52, ALogP 3.15, HBA 5, HBD 1, PSA 74.23, QED 0.54
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(Cl)cc1
InChIKey: YKBARSFHOMTGPJ-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 493.01, ALogP 4.01, HBA 6, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O
InChIKey: QTKUVMQRDANXSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 3.58, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1
InChIKey: CDDMTFBNQQXIKR-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 533.04, ALogP 3.04, HBA 9, HBD 2, PSA 127.58, QED 0.3
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)CC2)cc1
InChIKey: QJLIGWZTGFWNFL-OUKQBFOZSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 562.74, ALogP 4.91, HBA 6, HBD 0, PSA 86.96, QED 0.42
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc4c(c3)CCN4C(=O)c3ccccc3)[nH]c2c1
InChIKey: QITYVEJEGLWGLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.49, ALogP 4.31, HBA 3, HBD 2, PSA 74.43, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccn2-c2nnc(N3CCCC3)s2)CC1
InChIKey: DWLICEXLXSKWTE-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 457, ALogP 3.85, HBA 7, HBD 0, PSA 57.5, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cc(OC)c(OC)c(OC)c3)[nH]c2-c2ccc(F)cc2)cc1
InChIKey: UNZZWAHGBGFLOQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 523.59, ALogP 5.65, HBA 7, HBD 2, PSA 94.7, QED 0.26
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: VWAUPFMBXBWEQY-ANULTFPQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.44, ALogP 4.28, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: VCXZQGQNVUWPGT-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.47, ALogP 4.2, HBA 6, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Br)cc1F
InChIKey: DDLPDIYWVWCNHP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.28, ALogP 3.4, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccc(F)cc4)C3SC2)s1
InChIKey: JRNFYHIJGTUESO-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 496.57, ALogP 1.9, HBA 9, HBD 2, PSA 121.72, QED 0.42
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1
InChIKey: OEDWXLXCDCALQC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.42, ALogP 2.87, HBA 7, HBD 1, PSA 99.52, QED 0.58
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)COc3ccc(C)c(C)c3)n2)cc1
InChIKey: GCNGNVRFUJIQAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 3.85, HBA 6, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc(-c3cccc(Cl)c3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIKey: AGRIJZGUAKRPCU-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 533.05, ALogP 6.04, HBA 7, HBD 2, PSA 97.23, QED 0.2
Compound (SMILES): CC(NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccco1
InChIKey: VHLAYOXBXGQGLC-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 368.46, ALogP 3.71, HBA 6, HBD 1, PSA 72.95, QED 0.64
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2cc3c(n2)-c2c(oc(C(=O)N4CCOCC4)c2C)CC3)cc1
InChIKey: MHEXKFUIWMLLPF-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 478.55, ALogP 2.74, HBA 7, HBD 1, PSA 98.83, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc3ccc(=O)oc3c2)c1C
InChIKey: UAVDGRIPBPTSJP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.37, ALogP 3.18, HBA 6, HBD 1, PSA 98.6, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QGVZVNNHROEYGC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.53, ALogP 3.69, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cn1
InChIKey: WXZOCAAZKGNHEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.4, ALogP 3.74, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): CCCCCc1cc(OC)cc2c1C(=O)OC(C)(C)O2
InChIKey: RRZOVHNSCCMEJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.35, ALogP 3.71, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CCN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1C
InChIKey: UIRWMZWDZQZONU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 413.45, ALogP 0.71, HBA 8, HBD 0, PSA 127.13, QED 0.38
Compound (SMILES): CCCCN(CC)CCNc1ncnc2onc(-c3ccc(Cl)cc3)c12
InChIKey: GLBAGIISPIPLIA-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 373.89, ALogP 4.47, HBA 6, HBD 1, PSA 67.08, QED 0.6
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: DIWTVFVEXGCYQN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.4, ALogP 3.49, HBA 7, HBD 0, PSA 93.69, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: IXNHZEIZQZEOJH-JJKYIXSRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 522.99, ALogP 4.35, HBA 8, HBD 0, PSA 104.26, QED 0.28
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2Cc2cccc(C)c2)CC1=O
InChIKey: LZVZXZCMFBCTCF-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 409.53, ALogP 5.48, HBA 3, HBD 0, PSA 38.13, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)cc1OCC
InChIKey: CYNCHLVVXCUSRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.48, ALogP 5.87, HBA 5, HBD 2, PSA 89.8, QED 0.34
Compound (SMILES): Cc1cccc(OCC(=O)Nc2c(C(=O)N3CCN(c4ccccc4F)CC3)oc3ccccc23)c1
InChIKey: MNHMWTBJHTXAQC-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 487.53, ALogP 4.86, HBA 5, HBD 1, PSA 75.02, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3ccccc3c2N)CC1
InChIKey: DDBFRXTXWAOWRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.41, ALogP 2.99, HBA 5, HBD 1, PSA 71.94, QED 0.79
Compound (SMILES): CCC(C(=O)N1CCN(c2ccccc2)CC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: LVYYEDCTQXFCCT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 446.58, ALogP 4.22, HBA 6, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIKey: FNKQXYHWGSIFBK-FKZODXBYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP -1.7, HBA 7, HBD 6, PSA 136.29, QED 0.36
Compound (SMILES): COC/C=C/C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1
InChIKey: TXENOGQLWXGORR-BAABZTOOSA-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 286.33, ALogP 2.99, HBA 4, HBD 0, PSA 44.76, QED 0.85