lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(OCC(=O)OCC(=O)N2CCCc3ccccc32)c(C)c1
InChIKey: IDQXBMVKPDZGPQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.45, ALogP 3.51, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)CCCCC4)cc1
InChIKey: WUFCFUNWBLCUDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.59, ALogP 5.54, HBA 7, HBD 1, PSA 82.33, QED 0.32
Compound (SMILES): CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O
InChIKey: KVQMVRLBTFVAMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.6, ALogP 2.99, HBA 6, HBD 0, PSA 121.14, QED 0.41
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O
InChIKey: IWXJOGVQEPOQSU-OQQFKVSBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 507.35, ALogP 3.53, HBA 5, HBD 3, PSA 121.13, QED 0.39
Compound (SMILES): CCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1
InChIKey: YWWWPPBIRZAUFZ-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 427.53, ALogP 3.51, HBA 8, HBD 1, PSA 85.42, QED 0.58
Compound (SMILES): CC(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: BWLBDCXZWSMSSA-WOJGMQOQSA-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 346.46, ALogP 5.7, HBA 4, HBD 1, PSA 56.91, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4C(F)(F)F)n3)c2c1
InChIKey: ROFRCNHJUQZGTL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)n1Cc1ccccc1
InChIKey: BHCZNTCIKKBOAN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.49, ALogP 3.5, HBA 4, HBD 1, PSA 71.41, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(CC(=O)c2ccc(C)cc2)c1=O
InChIKey: SPWHTNKCDJCPRI-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 439.52, ALogP 4.91, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: BPJMATYGOJCIAC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.44, ALogP 2.39, HBA 6, HBD 2, PSA 92.25, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(SCC(=O)N3CCCc4ccccc43)n(C)c2=O)cc1
InChIKey: HTHNKIFIOFPURV-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 448.55, ALogP 3.41, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCCc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIKey: XNWVQRGGHFGHGI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 547.01, ALogP 4.53, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): O=C(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCCc1ccccc1Cl
InChIKey: RRCHQXTUKMJWTB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460, ALogP 3.83, HBA 4, HBD 1, PSA 71.41, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: YCSSBJOKBWOAET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.85, ALogP 3.98, HBA 4, HBD 1, PSA 76.38, QED 0.67
Compound (SMILES): Cc1cccc2nc(-c3ccccn3)c(Nc3ccccc3)n12
InChIKey: ZWSQPDKVZSFQEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(Br)ccc4OC)cc3o2)cc1
InChIKey: HBNJMFMSCBUOGH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.35, ALogP 5.13, HBA 5, HBD 1, PSA 73.59, QED 0.4
Compound (SMILES): Cc1ccccc1CNC(=O)c1sc2ncnc(N(C)C3CCCCC3)c2c1C
InChIKey: JUFFWBDNYIKXGV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.57, ALogP 5.01, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: DBNCSRBXVCNXEM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.38, ALogP 3.48, HBA 7, HBD 1, PSA 107.73, QED 0.66
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCC(C)CC1
InChIKey: BWPJWKDNLBYLMV-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 348.47, ALogP 3.69, HBA 4, HBD 0, PSA 63.41, QED 0.85
Compound (SMILES): COc1cc(-c2c(-c3ccco3)noc2-c2ccccc2)cc(OC)c1OC
InChIKey: PAGFFZPHKSETMD-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 377.4, ALogP 5.29, HBA 6, HBD 0, PSA 66.86, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NCc2nc3cccnc3n2Cc2ccc(C)cc2)cc1OC
InChIKey: YNYWYIKCABNYRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.51, ALogP 3.66, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): CCN1C(NCCc2cccs2)=N[C@@H](c2cccs2)C(C(=O)OC)=C1C
InChIKey: DLKOMMAAEACHIU-KRWDZBQOSA-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 389.55, ALogP 3.82, HBA 7, HBD 1, PSA 53.93, QED 0.76
Compound (SMILES): CCCCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: PMSJZKHXTLVMIA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.51, ALogP 4.18, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccc2c(c1)OCO2
InChIKey: YRCBMOXSCNNONA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.14, ALogP 1.92, HBA 6, HBD 1, PSA 82.45, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)cc1Cl
InChIKey: CLKYIKMAEJGCRA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.87, ALogP 5.53, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Cn1cc(CCCC(=O)NCc2cccc(F)c2)c2ccccc21
InChIKey: OIOLRGLNBXHPBJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.4, ALogP 3.96, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC2C(=O)NCCN2C(=O)C(F)(F)F)c1
InChIKey: NTGIMUMGGGJCBL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 389.33, ALogP 0.92, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1Cc2cc(Br)ccc2O[C@H]1c1cccc(OC)c1
InChIKey: MRGKEDXPPTVQMQ-NNWRFLSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 536.42, ALogP 4.59, HBA 7, HBD 1, PSA 92.32, QED 0.52
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2)CC1
InChIKey: UADOXRUSVGLDPB-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 400.52, ALogP 1.02, HBA 5, HBD 1, PSA 100.62, QED 0.81
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(=O)N3CCOCC3)s2)c1
InChIKey: JOMHOFISYQIAQJ-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 483.57, ALogP 1.5, HBA 8, HBD 1, PSA 114.48, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4oc5ccccc5c4C)cc3n2)cc1
InChIKey: DNNATYFCIZDOMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 5.04, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): Cc1ccc(Sc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1
InChIKey: JDZZFWFPYSMQCH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.88, ALogP 5.3, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1
InChIKey: DDLLIWUWIMVJRY-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 389.43, ALogP 1.7, HBA 5, HBD 3, PSA 113.6, QED 0.67
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: PJXMWEBGIDUEQY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.54, ALogP 3.73, HBA 6, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChIKey: RFRXIWQYSOIBDI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1cc(C)cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1
InChIKey: KCPFXYIIKHGBIG-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 392.54, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(=O)[nH]c1=O
InChIKey: KSJWAMSVBPTVPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 492.6, ALogP 0.52, HBA 8, HBD 2, PSA 141.81, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)C1=COCCO1
InChIKey: NIKXAIATNADLKO-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 241.19, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(C)nn2c1N
InChIKey: BDTRBMBPEZUYSV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.76, ALogP 2.51, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): Cc1ccc(Sc2ccc(N3CCCC(C(=O)Nc4ccc(Cl)cc4)C3)nn2)cc1
InChIKey: ZIROKSWMYLYXIS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 438.98, ALogP 5.44, HBA 5, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): COC(=O)NC(c1ccccc1)[C@]1(C(C)=O)CCCC1=O
InChIKey: LMGHKIYRFQJAJP-WMCAAGNKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 289.33, ALogP 2.41, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: FLZWUSZMYLZIRT-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 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)cc1
InChIKey: SLUPNMBOIHTQFW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.52, ALogP 3.09, HBA 6, HBD 0, PSA 67.67, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(=O)c3sc4ccccc4c3n(C)c2=O)cc1F
InChIKey: RFCJZVWCVKAWNA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.38, ALogP 3.35, HBA 5, HBD 0, PSA 44, QED 0.53
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1ccccn1)CC2
InChIKey: OCEJBPFZBNRFLI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 3.63, HBA 5, HBD 0, PSA 57.22, QED 0.56
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CCN(Cc2cc(F)cc(F)c2)C3)cc(OC)c1
InChIKey: CEPGWKKGZRABHG-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 412.44, ALogP 4.07, HBA 6, HBD 1, PSA 59.51, QED 0.66
Compound (SMILES): Cc1occc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JLEFQYGLJABJBT-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 352.39, ALogP 1.87, HBA 4, HBD 0, PSA 70.83, QED 0.85
Compound (SMILES): CC1CCn2c(nc3cc(C(=O)NCCc4ccc(Cl)cc4)ccc32)C1
InChIKey: STLQSHQIWHWFES-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.88, ALogP 4.24, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: YKDSZAIQPOJNSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 500.64, ALogP 5.49, HBA 5, HBD 0, PSA 67.67, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1
InChIKey: YZAWZQHSXSNQDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.48, ALogP 6.43, HBA 3, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc3c4ccccc4n(Cc4ccccc4)cc-3c2=O)cc1
InChIKey: NXCQMBIUIOXEHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.52, ALogP 4.55, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(F)c(F)c1F
InChIKey: UHAXDAKQGVISBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.24, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(CC(=O)N(C)c3ccccc3F)n2)cc1
InChIKey: OCUXYDPUKPDTJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.34, ALogP 3.09, HBA 5, HBD 0, PSA 68.46, QED 0.71
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIKey: FJXWIPIYPYWRKO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.44, ALogP 3.44, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): Cc1c(CC(=O)NCC(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIKey: DMEWGXIOKDOUPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.45, ALogP 3.52, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(F)cc3)c3ccccc3n2)c1
InChIKey: ASXMTLMYAFYKNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)c(C)c2)ccc1=O
InChIKey: RKHGGCWZPXBKSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.48, ALogP 3.9, HBA 6, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC2CC2)c(C)c1
InChIKey: MRIOXODCCNRHAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.56, ALogP 1.94, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): O=C(c1ccc(-n2sc3ccccc3c2=O)cc1)N1CCOCC1
InChIKey: WWAKFKKGQHFOBA-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 2 (strain D39 / NCTC 7466)
UniProt: Q9FD53
Assay: PUBCHEM_BIOASSAY: Screening for Inhibitors of the Mevalonate Pathway in Streptococcus Pneumoniae - DPM-DC - Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 549, 556, 550, 557, 555, 1000, 539 ]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 340.4, ALogP 2.52, HBA 5, HBD 0, PSA 51.54, QED 0.72
Compound (SMILES): CCCNC(=O)C(CC)n1nc(CC)n2c(cc3oc(C)cc32)c1=O
InChIKey: LRNAJDJVABQASH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.42, ALogP 2.59, HBA 6, HBD 1, PSA 81.54, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccccc2C)c2cccc(C)c2n1
InChIKey: WDCSUVPNJWFDAJ-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 262.36, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2c1=O
InChIKey: AMCPRHQLQMFRSN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.88, ALogP 3.46, HBA 4, HBD 2, PSA 83.96, QED 0.6
Compound (SMILES): CCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIKey: NKJLTXBPUUZUSA-IZLVNWACSA-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 402.52, ALogP 2.48, HBA 6, HBD 0, PSA 66.92, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: HODFRGXVHQNTLS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.85, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1
InChIKey: BVEOQZWCCQOMNW-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 422.48, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: CXMLTAHTSDSVKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.47, ALogP 4.52, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cn(C)c(C)n2)ccc1Br
InChIKey: JLOYJPHNPXHPNX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.23, ALogP 2.6, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C(=O)Oc1ccccc1Cl
InChIKey: VCQJELADXXVNOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.34, ALogP 5.65, HBA 5, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)N4CCC(C)CC4)cc32)c1
InChIKey: KHRXXBYWVATPOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.64, ALogP 5.5, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): CC1(NC[C@@H](O)COc2cccc3[nH]ccc23)CCC(C(C)(C)NC(=O)CBr)CC1
InChIKey: KNGWXFIRAISQAP-WCCYLALTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.45, ALogP 3.74, HBA 4, HBD 4, PSA 86.38, QED 0.41
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: OCLGPYDFEHLYOG-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 2.84, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): Cc1ccnc(NC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c23)c1
InChIKey: OKZAPRHMHICHLF-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 340.38, ALogP 2.91, HBA 6, HBD 1, PSA 90.02, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIKey: CLUTTYTYLVBVML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.28, ALogP 1.11, HBA 7, HBD 2, PSA 140.78, QED 0.47
Compound (SMILES): COc1cc(OC)c(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIKey: XUFKTQPKAYRBCQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.92, ALogP 1.45, HBA 7, HBD 2, PSA 123.27, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CO)C1CC2
InChIKey: HMPJUDGZKICNFY-UKKPGEIXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.4, ALogP 3.7, HBA 2, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1
InChIKey: BMXOLGVJUKDIJX-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.52, ALogP 2.41, HBA 6, HBD 1, PSA 95.48, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2sccc23)cc1C
InChIKey: POEIRBWVSVWOHX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.57, ALogP 4.13, HBA 10, HBD 1, PSA 107.71, QED 0.39