lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: WPDAGUPCJDNXGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 568.68, ALogP 3.25, HBA 9, HBD 0, PSA 92.39, QED 0.32
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(F)c1
InChIKey: NCYXICVHNKLYEX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.39, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NCc1ccc(F)cc1
InChIKey: XFBROCFHLQIUJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.49, ALogP 2.53, HBA 6, HBD 2, PSA 110.41, QED 0.41
Compound (SMILES): Cn1c(-c2nc(-c3ccccc3)cs2)nc2ccccc21
InChIKey: ALSJBAWHMVUTOU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.38, ALogP 4.36, HBA 4, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCOc1ccccc1/C=C(\C#N)C(N)=O
InChIKey: GTVCQYRQARFCIP-JXMROGBWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.24, ALogP 1.48, HBA 3, HBD 1, PSA 76.11, QED 0.61
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YMACGIQLZZQMOL-NBTJYEHPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 680.7, ALogP 0.53, HBA 15, HBD 2, PSA 213.86, QED 0.15
Compound (SMILES): Cc1cc(C)n2nc(CNS(=O)(=O)c3ccc(F)c(C)c3)nc2n1
InChIKey: XQMXFZZZCKNGEA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 1.67, HBA 6, HBD 1, PSA 89.25, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3OC4)CC2)c1
InChIKey: YYHJGCFBQMUDIK-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 406.51, ALogP 4.28, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccccc2F)nc2c1Cc1c(CO)cnc(C)c1O2
InChIKey: XWGLPESNMBMSRZ-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 468.55, ALogP 4.14, HBA 7, HBD 1, PSA 88.44, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)[nH]2)cc1C
InChIKey: XNOBUFHDDXRGSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.6, ALogP 4.07, HBA 6, HBD 2, PSA 108.99, QED 0.4
Compound (SMILES): COc1ccc(OC)c(CNc2ncnc3c2nc2n3CCCC2)c1
InChIKey: MUBYGZINJXOJPE-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 339.4, ALogP 2.79, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): Cc1oc2ncn(C)c(=O)c2c1C(=O)NC(C)c1ccccc1
InChIKey: WRYWOISDWKSTNA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.13, QED 0.81
Compound (SMILES): O=C(NCc1ccccn1)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIKey: BRBGLGBDWVWNNW-PDGQHHTCSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 404.43, ALogP 4.37, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)Nc1cc(C)ccc1C
InChIKey: PVHLXQIVYNAWJC-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 387.44, ALogP 4.67, HBA 5, HBD 2, PSA 80.55, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: AWDGHFVHKIQUQR-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 358.74, ALogP 3.68, HBA 6, HBD 2, PSA 93.82, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c1
InChIKey: BOGHQOOWHCVGAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.87, ALogP 5.04, HBA 4, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1
InChIKey: OYNRQZBUHFEVER-WOJDQEIYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 590.63, ALogP 3.28, HBA 10, HBD 3, PSA 151.26, QED 0.24
Compound (SMILES): CCN1CCN(C(c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: TXYVEKNLPDTNLT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.5, ALogP 2.37, HBA 6, HBD 1, PSA 57.94, QED 0.77
Compound (SMILES): CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1
InChIKey: PZZHBQZTUGTZRZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(Nc3ccccc3)ncn2)cc1
InChIKey: ZWIBCHOULABABZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: MFOVQFKWPTZECP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.91, ALogP 3.53, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CC)Cc3ccccc3)c2)cc1
InChIKey: XIJQBQZUKCLTGF-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 456.54, ALogP 4.69, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): CCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1
InChIKey: OVLIGALQKNRIDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 521.62, ALogP 5.94, HBA 6, HBD 3, PSA 97.28, QED 0.28
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc2nccnc2c1
InChIKey: ABFIXUINMJTVFA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.32, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c3)nc12
InChIKey: VQQRUAIWARDHCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.33, ALogP 5.42, HBA 4, HBD 1, PSA 63.47, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3
InChIKey: AMTBDMRVRHMBJW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.5, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(OC)cc4)c2=O)CC(C)(C)CC3=O)cc1
InChIKey: KIHZUXQELIRMSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.53, ALogP 4.65, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2Br)n1
InChIKey: RQNWLVPPBRPMAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.26, ALogP 5.24, HBA 5, HBD 0, PSA 61.04, QED 0.46
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C)c3C)ccc21
InChIKey: CNPMMHZAQGMUDM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.54, ALogP 2.91, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2n1
InChIKey: JSVVSLZATDTHTJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 400.51, ALogP 2.68, HBA 9, HBD 3, PSA 109.13, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3o2)nc1
InChIKey: QUPNUEUPPSRVAO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CCOc1ccc(N(CC)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIKey: PFXKDRXUIQFICA-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 458.54, ALogP 3.08, HBA 7, HBD 0, PSA 105.84, QED 0.54
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: IRBPXDKTNNBJNH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.29, ALogP 2.31, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: DHCNAWNKZMNTIS-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 361.46, ALogP 3.28, HBA 6, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): C/C(N[C@@H]1CSCC1O)=C1/C(=O)CC2[C@@H]1C2(C)C
InChIKey: PQVBWGZQKVVXDJ-PNCRAHKASA-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 267.39, ALogP 1.57, HBA 4, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: PZOGYHKCTRLYBU-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.51, ALogP 4.58, HBA 9, HBD 0, PSA 112.15, QED 0.33
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc(OCC)c1OCC
InChIKey: MHWBYIPIEUXBRR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.02, ALogP 7.07, HBA 6, HBD 1, PSA 69.68, QED 0.27
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccccc2O)c(OC)c1
InChIKey: VOAFYNMUKWEOJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.31, ALogP 2.45, HBA 6, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): O=c1ccc(-c2ccccc2)nn1Cc1c(F)cccc1Cl
InChIKey: KYBYOKSGCLJZJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.75, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CCCCOc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: UTXAMUHAENSJBN-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 476.6, ALogP 5.33, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): CCOC(=O)CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C1=O
InChIKey: MRCRLGMXQVRGSD-AJGUUKPMSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.51, ALogP 1.27, HBA 8, HBD 2, PSA 125.73, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)CC1
InChIKey: RJOTUFLBHSKFGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.99, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: GRVANFRSDFKADJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Oc3c(C)ccc(C(C)C)c32)cc1
InChIKey: SKNHBIKYZAIJSJ-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 372.51, ALogP 6.78, HBA 2, HBD 0, PSA 18.46, QED 0.5
Compound (SMILES): CCN1c2cc(C)ccc2-n2cccc2C12CCN(C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC2
InChIKey: UVCAQJNBSANYAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.6, ALogP 5.17, HBA 6, HBD 1, PSA 68.2, QED 0.53
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)c(C)n(C)c1C
InChIKey: HMAXNUVCJRBFNI-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 441.94, ALogP 2.7, HBA 6, HBD 2, PSA 106.5, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)c1
InChIKey: FJANVLNYPVVOCX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.55, ALogP 3.53, HBA 7, HBD 1, PSA 107.31, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2cccc(-c3nc4ccccn4c3NC3CCCCC3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: FOVSFRPQCLSJNT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 377.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.53, ALogP 6.62, HBA 4, HBD 1, PSA 46.4, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1
InChIKey: VAIICTVWJCQMLK-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 469.39, ALogP 3.74, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)o4)cc3n2)cc1
InChIKey: UTOYNDFMCIJQJN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.46, ALogP 5.55, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: BYRQEEMXPWQGNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.39, ALogP 1.13, HBA 8, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: NNSRZXXUMDNESU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.89, ALogP 3.65, HBA 6, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIKey: GZIISXIDAZYOLI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.42, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c(C)c1
InChIKey: SMYBKEFYPLKNJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.51, ALogP 5.25, HBA 4, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): C=CCc1ccccc1OCc1nc2ccccc2n1CC
InChIKey: NTQVVNTYBANVKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.38, ALogP 4.36, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): c1ccc(N=Nc2ccc3cccccc2-3)cc1
InChIKey: FILMYAMPKWRDQD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 232.29, ALogP 5.21, HBA 2, HBD 0, PSA 24.72, QED 0.54
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: ZHYSGCXNSKBJCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.43, ALogP 3.03, HBA 8, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2cccc(Cl)c2)C1
InChIKey: HHVHDOWUTFLHSU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 510.02, ALogP 4.49, HBA 7, HBD 0, PSA 73.54, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)Nc1ccccc1F
InChIKey: XBKLQOITSFVRQM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.5, ALogP 4.2, HBA 6, HBD 1, PSA 73.1, QED 0.43
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3cc(OC)ccc3OC)CC2)c2ccccc2O1
InChIKey: QCZRIXSISKFVBE-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 467.57, ALogP 3.83, HBA 5, HBD 1, PSA 80.34, QED 0.7
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@H](O)CN1CCCc2nc(-c3ccc(Br)cc3)ccc21
InChIKey: ZBPBGOGMCJVPTD-JOCHJYFZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.48, ALogP 5.09, HBA 5, HBD 1, PSA 52.49, QED 0.52
Compound (SMILES): CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(C)nn2c1N
InChIKey: JNTOVERCRPTOGS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.34, ALogP 1.87, HBA 8, HBD 1, PSA 104.63, QED 0.73
Compound (SMILES): CCOC(=O)N1C(=O)[C@@](CC)(c2ccccc2)N1C(=O)OCC
InChIKey: TWPXHZINWDKYLA-MRXNPFEDSA-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 320.35, ALogP 2.66, HBA 5, HBD 0, PSA 76.15, QED 0.85
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIKey: ZHSRTRASZNKKQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.9, ALogP 3.81, HBA 6, HBD 2, PSA 98.39, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)NCc3ccccc3Cl)c3nc(C)ccc3c2=O)cc1
InChIKey: UBQRWCYKMBBTNU-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 459.93, ALogP 4.21, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: MGFKQBXJQUEKCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.93, ALogP 4.29, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): COC(=O)c1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccn2)cc1
InChIKey: JIZDKTGSWKIIDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.46, ALogP 4.34, HBA 6, HBD 0, PSA 89.71, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)C3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1
InChIKey: CBXJIMZMMZDZRJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.56, ALogP 4.17, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(F)cc1
InChIKey: YPYGRQGHISWNOQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.47, ALogP 5.06, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)NC1CCCCCC1
InChIKey: RUOMZKCNLBEMEX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.47, ALogP 2.97, HBA 4, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3COP(=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1.[Na+]
InChIKey: ZJRFCXHKYQVNFK-MFAGGHDASA-M
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.1, ALogP -0.76, HBA 10, HBD 4, PSA 174.81, QED 0.34
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2c1C(=O)OCC
InChIKey: PFFHMRBKVDGYGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 4.76, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): C=CCc1ccccc1OC[C@H](O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-CQSZACIVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CCc1nnc(NC(=O)CSCc2cc(=O)c3ccc(C)cc3[nH]2)s1
InChIKey: AIGUCPGWPJVXMB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.49, ALogP 3.12, HBA 6, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1cccc(Cl)c1
InChIKey: XMMIXQXXULALOZ-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 422.94, ALogP 5.55, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: CTIBUBXOSVFHPN-FYYLOGMGSA-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 463.9, ALogP 4.83, HBA 5, HBD 0, PSA 62.21, QED 0.56
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: ALHALDVJJCAFIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.59, ALogP 5.28, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1Cl
InChIKey: DNBLMOOZHXLIAH-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 389.86, ALogP 3.63, HBA 6, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1ccc(CN2CCc3nc(N4CCN(c5ccc(F)cc5)CC4)ncc3C2)c(OC)c1OC
InChIKey: ZERLIHBKGZPVDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.58, ALogP 3.53, HBA 8, HBD 0, PSA 63.19, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: SSEJTBBIOCEFGI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.59, ALogP 3.37, HBA 6, HBD 0, PSA 70.91, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: ZUAIDXDPMQXLCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.45, ALogP 3.65, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCCC3
InChIKey: ZLQHKHLXDGSBQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.89, ALogP 3.69, HBA 5, HBD 1, PSA 63.99, QED 0.75