lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1.O=C(O)C(F)(F)F
InChIKey: LHDAMOYYLPXSJY-IZLVNWACSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 2.48, HBA 6, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): Cc1cccc(N=C(S)NN2CCOCC2)c1C
InChIKey: PSCVJDSOPBFPKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.38, ALogP 2.06, HBA 3, HBD 2, PSA 36.86, QED 0.49
Compound (SMILES): CC1CC1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIKey: QEWMHKYHEPSISS-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 303.15, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(C)c1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2
InChIKey: FRWSBEHAJMAXNB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.49, ALogP 3.43, HBA 6, HBD 1, PSA 81.76, QED 0.57
Compound (SMILES): Cc1cccc(OCCCn2c(CCNC(=O)C(C)C)nc3ccccc32)c1
InChIKey: MBMZIQTZLDAYHL-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 379.5, ALogP 4.13, HBA 4, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COc1cccc(CNc2cccc(C(F)(F)F)c2)c1O
InChIKey: UETBKYQPBFBOKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.28, ALogP 4.03, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N(C)Cc1ccccc1
InChIKey: OYZQXDVCTKOUTO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.51, ALogP 2.71, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)NCCOCCn2c(=O)oc3ccccc32)cc1F
InChIKey: JCODGGOZGZIQAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.38, ALogP 2.88, HBA 5, HBD 2, PSA 85.5, QED 0.62
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIKey: WRTPVZMOUBYPJD-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 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: UIKGTPKXWIQKJJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.48, ALogP 1.8, HBA 8, HBD 2, PSA 114.37, QED 0.34
Compound (SMILES): OC(COc1ccc2ccccc2c1)Cn1cncn1
InChIKey: XBCOIAMDEOJXJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.3, ALogP 1.87, HBA 5, HBD 1, PSA 60.17, QED 0.77
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NUNWJOSHDYYETR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 2.4, HBA 5, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIKey: YSKDRZWHDOZTOR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.73, ALogP 3.14, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1ccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1
InChIKey: PPODNHJSOWFYOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1F
InChIKey: KCZYJJVXQYODDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C(N)=O)c1C
InChIKey: XDHDGAQHKDQNDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.51, ALogP 2.35, HBA 7, HBD 2, PSA 110.96, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@H](CC(=O)O)O[C@@H]4C)C3=O
InChIKey: FBNNGLOOTUKVRQ-DDHJBXDOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 634.55, ALogP 2.77, HBA 12, HBD 6, PSA 242.26, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccc1
InChIKey: RCNMKEBJGWSETF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.82, ALogP 3.83, HBA 3, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIKey: YPQAFWHSMWWPLX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 181.15, ALogP 1.6, HBA 3, HBD 1, PSA 80.44, QED 0.55
Compound (SMILES): O=C(Cn1nnc2ccccc21)N1CCCCC1
InChIKey: YCOOLZHIOQGRCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 244.3, ALogP 1.44, HBA 4, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(C)cc3)c2c1.Cl
InChIKey: JAIFBGLVLBEYHH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 278.36, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Clc1ncc(CN2CCN(c3ccccc3)CC2)s1
InChIKey: CZPHEYMHFHOUKP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.82, ALogP 3.12, HBA 4, HBD 0, PSA 19.37, QED 0.87
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3)nc2s1
InChIKey: BGYMETCUBZBEKG-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 463.52, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIKey: SLTVINUBWFBHBB-QGOAFFKASA-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 338.36, ALogP 3.44, HBA 5, HBD 0, PSA 69.67, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: HNNDDRZRIMGCMB-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 357.48, ALogP 3.95, HBA 5, HBD 0, PSA 54.68, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](CCSC)N2Cc3ccccc3C2=O)cc1
InChIKey: USBZRUITRZMMMD-NRFANRHFSA-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 475.64, ALogP 3.43, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: HISFCIIOWBMMKW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.93, ALogP 4.15, HBA 6, HBD 1, PSA 85.36, QED 0.66
Compound (SMILES): CCSc1ccccc1C(=O)Nc1cc(C)on1
InChIKey: KXEFVOAHPJJCAO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.33, ALogP 3.35, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: HGDYBAMZXURDJP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.7, ALogP 6.47, HBA 6, HBD 0, PSA 55.15, QED 0.18
Compound (SMILES): COc1cccc(-n2c(S)nnc2Cn2nc(C(F)(F)F)cc2C)c1
InChIKey: WKJYVOUBCYBKJX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.37, ALogP 3.14, HBA 7, HBD 1, PSA 57.76, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1I)Nc1ccccc1
InChIKey: OSFUFMGIPIECCH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.16, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1(C)CC(N2CCN(CCO)CC2)=CC(S)=N1
InChIKey: POHBPMZVOIDPOU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.41, ALogP 0.99, HBA 4, HBD 2, PSA 39.07, QED 0.75
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CCc1ccccc1
InChIKey: DHBAWOOZJVXOPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.43, ALogP 4.48, HBA 3, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): CN(Cc1ccccc1F)c1nc(-c2cccs2)nc2ccccc12
InChIKey: HYPFWOTVMPRAHH-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.43, ALogP 5.13, HBA 4, HBD 0, PSA 29.02, QED 0.51
Compound (SMILES): CCCCN(C)Cc1c(C)nc2ccc(OCC)cc2c1O
InChIKey: PRQBRKQUPBQXIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.42, ALogP 3.88, HBA 4, HBD 1, PSA 45.59, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O
InChIKey: DRVATLNPHRFCHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.34, ALogP 1.14, HBA 8, HBD 0, PSA 87.85, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: OZAWGWHFLIAFTI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.91, ALogP 1.89, HBA 7, HBD 0, PSA 92.7, QED 0.68
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: SWWGHHNWHIXURJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 315.37, ALogP 2.98, HBA 5, HBD 2, PSA 57.88, QED 0.83
Compound (SMILES): COc1ccc(C)cc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: YVNYQVSPOQFAEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.46, ALogP 5.66, HBA 4, HBD 2, PSA 49.94, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1C(C(=O)OC)CC2
InChIKey: FMMULICEBVUPKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.51, ALogP 3.84, HBA 7, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CN1CCc2nc3sc(C(=O)NC4CC4)c(N)c3cc2C1
InChIKey: NWTIYGORLHAHDS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.4, ALogP 1.76, HBA 5, HBD 2, PSA 71.25, QED 0.89
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: IEEJAFWRAHWERX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.45, ALogP 2.76, HBA 6, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)CCn3nc(-c4cccn4C)cc32)c(C)c1
InChIKey: AQOLOXRRZPCBQR-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 391.48, ALogP 3.19, HBA 5, HBD 1, PSA 72.16, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: ADSUTYNVUAOYJE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.71, ALogP 4.43, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2oc1=O
InChIKey: FUSWFACGUOQHNM-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 439.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.3, QED 0.44
Compound (SMILES): NC(=NOC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HLXXEHKLKZVDGP-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 331.35, ALogP 2.55, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: SKKPPXZXMHDBHA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.34, ALogP 2.15, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)C(C)(C)C)nc2C1
InChIKey: YIEDVYMWOSWGSH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)NC1CCCC1
InChIKey: SXTYYBVUZYSOMY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.86, ALogP 3.68, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O
InChIKey: CZZMGEJFUUVUMU-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 467.93, ALogP 4.77, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)C2[C@@H]2OC(=O)[C@@](C)(OC(=O)C=C(C)C)C21
InChIKey: SDQGXNQDYJJFFE-UGZHJERJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.51, ALogP 3.54, HBA 7, HBD 0, PSA 95.97, QED 0.37
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2cccc(C)c2C)s1
InChIKey: JYDXDERJCUTWMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.6, ALogP 3.7, HBA 9, HBD 1, PSA 90.52, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C1=COCCO1
InChIKey: KNRCNQSXRYDJJO-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 364.43, ALogP 4.3, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccc(C)cc2)cc1OC
InChIKey: UQINBDOEPODHLF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.58, ALogP 4.3, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccccc2)n(C)c1=O
InChIKey: ORCASTAXTFWXPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 2.04, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): Cc1ccsc1-c1ccnc(-n2cccc2)n1
InChIKey: VWMAOCPEKHEGTE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.32, ALogP 3.3, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(Cl)cc1
InChIKey: XGBUDELNFLLPIY-UKMLZYKCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.82, ALogP 2.62, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1onc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1[N+](=O)[O-]
InChIKey: KWSMRTMQIZTIHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.36, ALogP 2.18, HBA 7, HBD 2, PSA 141.36, QED 0.64
Compound (SMILES): COc1ccc(C(=O)n2ccc(C)n2)cc1Br
InChIKey: IEFRDYMRUHNSSE-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.14, ALogP 2.65, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)NC1CC1
InChIKey: KMHMMEQTQYUQOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 1.54, HBA 3, HBD 2, PSA 42.52, QED 0.8
Compound (SMILES): CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2ccc(F)cc2s1.Cl
InChIKey: GPKOMMQQTXCFBA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.63, ALogP 6.31, HBA 6, HBD 0, PSA 49.33, QED 0.27
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: TZLGYULIQXLYGU-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 472.57, ALogP 2.57, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): O=C(O)CS(=O)(=O)c1ncc(Cl)cc1Cl
InChIKey: KVNKMVWBPSKPEO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 270.09, ALogP 1.25, HBA 4, HBD 1, PSA 84.33, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: URDYCKQBAGEFDD-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 391.43, ALogP 3.16, HBA 6, HBD 1, PSA 90.29, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)c1C
InChIKey: SMKZYABKHVQTBG-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 392.55, ALogP 5.3, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=C(NC1CC1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: UYNZDXRNOXEABY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.76, ALogP 1.52, HBA 7, HBD 2, PSA 105.82, QED 0.74
Compound (SMILES): O=C(Nc1nnc(SCc2cccc3ccccc23)s1)C1COc2ccccc2O1
InChIKey: YFYJYEWTBODQKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.53, ALogP 4.76, HBA 7, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): Cc1ccc2nc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)sc2c1.Cl
InChIKey: RHCQBZAMAZCAAA-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 414.38, ALogP 5.18, HBA 5, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1
InChIKey: RAAYHAGUEIHPEK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 391.88, ALogP 3.58, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): COC(=O)C1(C)Cc2cc(OC(C)=O)c(OC(C)=O)cc2N1
InChIKey: ROHZHZUPUYTOST-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 307.3, ALogP 1.44, HBA 7, HBD 1, PSA 90.93, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KVTANZMSACMJTP-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 319.38, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): Cc1ccc2nc(NCCc3ccc(Cl)cc3)c3nncn3c2c1
InChIKey: VZDDGDGLXBFWFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.81, ALogP 3.89, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(C(=N)NOC(=O)C2CCCCC2)cc1
InChIKey: FLPZHWQVYNBSMC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.34, ALogP 2.65, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1
InChIKey: SZSGWASTQMDYQG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.47, ALogP 4.5, HBA 6, HBD 1, PSA 98.25, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 550.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCc1ccc(F)cc1
InChIKey: XABOKEAZEGKKHO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.29, ALogP 3.14, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)cc(OC)c1OC
InChIKey: LBJWTUPCHYTTQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.48, ALogP 4.74, HBA 5, HBD 0, PSA 34.17, QED 0.61
Compound (SMILES): O=Cc1ccc(O)c2ncccc12
InChIKey: LIADJWREMDHKHQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 173.17, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1Cc1ccccc1
InChIKey: ZPMUFRVIZSPCSX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.32, ALogP 3.04, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc(NC2=NCN(Cc3ccco3)CN2)nc2ccccc12
InChIKey: QHIGUSCZFWFCLO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.37, ALogP 2.32, HBA 7, HBD 2, PSA 78.58, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(C(C)=C2C(=O)c3ccccc3C2=O)CC1
InChIKey: LJBVQFICKAVNOV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.38, ALogP 2.61, HBA 5, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CCn1cnc2cc(NCc3ccc(Br)cc3)ccc21
InChIKey: XCJUBTGJTNQTLJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.23, ALogP 4.43, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): N#Cc1sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: AYQQGYIYYGFQGA-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 325.82, ALogP 4.95, HBA 4, HBD 1, PSA 62.7, QED 0.72
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O
InChIKey: SGDBGZYIXMUORB-XHSDSOJGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 648.41, ALogP -0.47, HBA 9, HBD 6, PSA 246.08, QED 0.09
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1
InChIKey: LGMGOARUUJWCBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.84, ALogP 3.95, HBA 7, HBD 1, PSA 107.25, QED 0.49
Compound (SMILES): OC1(c2ccc(F)cc2)CC2CCC(C1)N2Cc1nnnn1C1CCCC1
InChIKey: AKNRRJRROLTKDX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.46, ALogP 2.94, HBA 6, HBD 1, PSA 67.07, QED 0.9
Compound (SMILES): COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)c(OC)c1C
InChIKey: WNPVLKRCYNABSL-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 4.05, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): CCCCN(CC)C(=O)c1ccc2c(c1)OCO2
InChIKey: VVAVMZPKEUXHMO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.31, ALogP 2.68, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: IFBPSMXLICFFIE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.51, ALogP 2.95, HBA 4, HBD 1, PSA 79.37, QED 0.7