lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1coc(CSCc2cn3cccnc3n2)c1
InChIKey: IXSXGQYKFGAUOB-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 245.31, ALogP 2.76, HBA 5, HBD 0, PSA 43.33, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc2c(c1)nnn2C1CCCC1
InChIKey: WBJCPHSCPHFUHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 4.12, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: DRTIOHBSDMHXQC-IRXDYDNUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 567.68, ALogP 3, HBA 9, HBD 4, PSA 177.81, QED 0.18
Compound (SMILES): CCSc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1
InChIKey: DXRIXSHPEKMVAD-ZDUSSCGKSA-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 378.52, ALogP 3.35, HBA 6, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
InChIKey: OYGMPVGHGYIZSM-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.31, ALogP 4.34, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
InChIKey: ZJOADABWGYOXRG-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 255.25, ALogP 3.39, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2o1
InChIKey: DUCXQFAHDINGEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CC1CCCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)C1
InChIKey: KVHMPRDQCUDRKR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.3, ALogP 2.94, HBA 5, HBD 0, PSA 76.59, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1
InChIKey: GGNMXAAKGSHEAY-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 465.57, ALogP 1.89, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): COc1cccc(C(=O)NCCn2ccc3ccccc32)c1
InChIKey: GLPKFEYTIRMYNO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: JLRLDERCMLFYQQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.52, ALogP 2.22, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)c1cccs1
InChIKey: ZVDDIQVRGUWNCT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 291.33, ALogP 2.58, HBA 6, HBD 0, PSA 65.49, QED 0.6
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(COC)C3)cc2)CC1
InChIKey: VWGBSWAVQGFRBE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.53, ALogP 2.59, HBA 5, HBD 0, PSA 68.31, QED 0.65
Compound (SMILES): COc1ccc(-n2ccn(CC(=O)Nc3ccccc3OC)c(=O)c2=O)cc1
InChIKey: GENPHXHKQAJGEL-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 381.39, ALogP 1.66, HBA 7, HBD 1, PSA 91.56, QED 0.66
Compound (SMILES): O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: SBWQRAUSKHEQAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.46, ALogP 2.53, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(C)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIKey: IQCWTCSYHMKCLF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.57, ALogP 2.99, HBA 5, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2
InChIKey: FQRBTTQBGJJJFX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.59, ALogP 5.92, HBA 8, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): COC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3
InChIKey: UBUTZYDIZYOOSJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.43, ALogP 4.21, HBA 5, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)O)n3c2c1
InChIKey: XSUXIEYPCULTEO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.52, ALogP 3.65, HBA 9, HBD 2, PSA 124.28, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nnc(Cc3cccc(Cl)c3)o2)CC1
InChIKey: BYSCUIKLHAGXHP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.42, ALogP 4.22, HBA 6, HBD 1, PSA 74.5, QED 0.48
Compound (SMILES): COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIKey: IFJGGROVKISORJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.55, ALogP 5.19, HBA 7, HBD 1, PSA 61.2, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIKey: PDXHSCZCQBMWRE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.54, ALogP 6.5, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CN(CC(=O)NCc1ccco1)CC(=O)Nc1c(Cl)cccc1Cl
InChIKey: HOPRDGCMVPNWSL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.24, ALogP 2.77, HBA 4, HBD 2, PSA 74.58, QED 0.79
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)C2CC2)n1)NC1CCCCC1
InChIKey: AGYOEGGYSUQREC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 368.44, ALogP 2.14, HBA 6, HBD 2, PSA 101.8, QED 0.81
Compound (SMILES): O=C(NCc1cccs1)C1CCCN1C(=O)Nc1ccccc1Cl
InChIKey: NBDSYXUGDWIRCW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 363.87, ALogP 3.71, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2CC(=O)O)cc1
InChIKey: UIWXWXRPOXVOCC-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 482.57, ALogP 0.64, HBA 9, HBD 3, PSA 161.45, QED 0.3
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: RVSHTIRVZIHMIC-GDNBJRDFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.49, ALogP 2.95, HBA 7, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): C=CCSc1nnc(CNC(=O)c2ccccc2C)n1C(C)C
InChIKey: WYXDCXULOLMUJU-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 330.46, ALogP 3.38, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HLVKHXITUYLIIC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.69, ALogP 4.46, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccnc1
InChIKey: XPRKTJXRGMLVFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.38, ALogP 1.92, HBA 6, HBD 2, PSA 113.94, QED 0.72
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: DNQNHMBKMMGDBJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.47, ALogP 2.26, HBA 8, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): Cc1nc2ccccc2c(O)c1CN(C)Cc1ccccc1
InChIKey: GJRLAFXGKXGLNH-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 292.38, ALogP 3.88, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): C=CCN(C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: HCTUMOINXPSMNJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.56, ALogP 2.4, HBA 9, HBD 0, PSA 143.15, QED 0.32
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1
InChIKey: NBHUVTYTBMCIDV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.35, ALogP 1.82, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1
InChIKey: GTWZEEGDTWJMJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.52, ALogP 5.21, HBA 9, HBD 0, PSA 91.75, QED 0.28
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccc(CNC(=O)CO)cc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: FTNXORSLMJVOOU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 594.67, ALogP 4.61, HBA 7, HBD 4, PSA 129.23, QED 0.2
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1
InChIKey: LIQNRJSXVNLBLB-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 386.38, ALogP 4.06, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)C1c1ccc(F)cc1
InChIKey: VWABZKYGVNYYPF-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 390.21, ALogP 3.8, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCC(CC)C(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1
InChIKey: AWRBQKNDUQHGIE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 4.02, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)cc1
InChIKey: WHOCEWZWLHRUHU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): Cc1oc2c(C)c(O)ccc2c(=O)c1-c1ccc2ccccc2n1
InChIKey: SYRXYXARGXMWHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.34, ALogP 4.33, HBA 4, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): NNC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2
InChIKey: DCGQQIIOAKCWOK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.8, ALogP 3.28, HBA 4, HBD 2, PSA 55.12, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3cccc(C#N)c3)c3n2CCCCC3)cc1
InChIKey: AZVXXSYIBKGMDU-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 370.46, ALogP 4.71, HBA 4, HBD 1, PSA 70.71, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]nc2c1C(=O)N(Cc1ccccc1)C2=O
InChIKey: APZKGENIDXMVMW-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 299.29, ALogP 1.38, HBA 5, HBD 1, PSA 92.36, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1
InChIKey: VEQFHXPMSLZTJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.4, ALogP 2.02, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: OFSBFCPWCJCQJI-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.88, ALogP 4.5, HBA 5, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): CC(C)N(CC(N)=O)C(=O)Cc1coc2cc3c(cc12)CCC3
InChIKey: GXYYUTFNESXKHQ-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 314.39, ALogP 2.19, HBA 3, HBD 1, PSA 76.54, QED 0.92
Compound (SMILES): CCc1ccccc1-n1c(C)nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21
InChIKey: GOBYXWYAJVKFJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.94, ALogP 5.52, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: IAOBGROLZYCZLN-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 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCc1sc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1C
InChIKey: QRGOZYCYXAMNOF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 17343 nM (pChEMBL 4.760000228881836)
Descriptors: MW 313.39, ALogP 2.85, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: ZBKDVNCWVURQKY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.4, ALogP 5.72, HBA 4, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1cccc(CCNS(=O)(=O)c2c[nH]cn2)c1
InChIKey: WVUZZBJCPFHKKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.34, ALogP 1.24, HBA 3, HBD 2, PSA 74.85, QED 0.85
Compound (SMILES): COc1cc(OC)cc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1
InChIKey: IGJPYMPOZGPXNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.5, ALogP 3.52, HBA 6, HBD 0, PSA 73.66, QED 0.64
Compound (SMILES): Brc1ccc(CN2CCSCC2)cc1
InChIKey: QRJPSPKQDYBMGV-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 272.21, ALogP 3, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIKey: BCEAVJLLYYVCEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 3.51, HBA 5, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
InChIKey: ACLWQJSUQDQUFN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.35, ALogP 3.84, HBA 4, HBD 2, PSA 86.29, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1
InChIKey: VPFJVPVIBWFCLC-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 273.29, ALogP 3.23, HBA 5, HBD 0, PSA 78.15, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ANOUKDDKKWEMBP-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 366.31, ALogP 1.13, HBA 7, HBD 2, PSA 161.55, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NN2C(=O)CSC2=S)cc1
InChIKey: OOMMKGOHXSIYHC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.43, ALogP 2.49, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=Cc1ccc(-n2cc(C=O)c3ccccc32)cc1
InChIKey: BUODRSAVHPDUHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.27, ALogP 3.26, HBA 3, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey: DGQLVPJVXFOQEV-NGOCYOHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.39, ALogP -1.19, HBA 12, HBD 9, PSA 242.51, QED 0.15
Compound (SMILES): Cn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
InChIKey: ARWYDVKULLBWHZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.38, ALogP 3.09, HBA 3, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccco3)ccc21
InChIKey: ZVFBMUVQPCKFPX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.32, ALogP 1.2, HBA 6, HBD 1, PSA 94.45, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1
InChIKey: GDBMHGRTYRQROA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
InChIKey: HMPJUDGZKICNFY-KSZLIROESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.4, ALogP 3.7, HBA 2, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): COc1cccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)oc12
InChIKey: DRJJBMDKAMCMNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.39, ALogP 3.26, HBA 4, HBD 2, PSA 84.33, QED 0.53
Compound (SMILES): Cc1c(OC(C(=O)O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: BGEVOTWGOHBDHG-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 386.4, ALogP 4.97, HBA 4, HBD 1, PSA 76.74, QED 0.49
Compound (SMILES): O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ncccn2)CC1
InChIKey: IAOMDCLODOGQPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.57, ALogP 1.12, HBA 9, HBD 1, PSA 107.86, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1
InChIKey: RAWXJJQWLNGKQM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): c1nc(NCc2ccc3c(c2)OCO3)n[nH]1
InChIKey: NPGMTKIYCSSXFR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 218.22, ALogP 1.15, HBA 5, HBD 2, PSA 72.06, QED 0.81
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2ccccc2c1
InChIKey: IWEYLRTVUSIJEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.33, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccccc2)c(C)o1
InChIKey: BOMAVUCJPDMXJO-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 398.48, ALogP 3.19, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): CCc1cc(O)nc(SCCC(F)=C(F)F)n1
InChIKey: TYGQZLJJCCUFER-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 264.27, ALogP 3.3, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O
InChIKey: JVPSXKDAHQVUOS-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 471.56, ALogP 5.04, HBA 6, HBD 0, PSA 65.82, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1
InChIKey: IUPDJZIXYDOLRL-AWEZNQCLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.54, ALogP 4.82, HBA 7, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(OC)cc3OC)CCCC2)cc1
InChIKey: PYUUOQUFFZSGOV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 4.16, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4OC)sc3nc2c1
InChIKey: KKJVCAFRKHGXHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.57, ALogP 3.13, HBA 9, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: AEWHVTGTVLCLPQ-NDENLUEZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.36, ALogP 3.93, HBA 6, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: XJSYSXHTWIZCMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.98, ALogP 4.8, HBA 6, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: VSTGUUOEJGWDFA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10937 nM (pChEMBL 4.960000038146973)
Descriptors: MW 492.55, ALogP 3.61, HBA 6, HBD 2, PSA 110.42, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1c(F)cccc1Cl
InChIKey: LJMPAZDMOOIIGH-INIZCTEOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.82, ALogP 3.49, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): O=C(c1ccco1)N1CCn2c1nc1ccccc12
InChIKey: LPJUVMOAYGLXFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.26, ALogP 2.29, HBA 4, HBD 0, PSA 51.27, QED 0.67
Compound (SMILES): CC(C)(C)/C(O)=C/c1nc2ccccc2nc1O
InChIKey: NJRLTELYDXFPPE-WQLSENKSSA-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 244.29, ALogP 3.28, HBA 4, HBD 2, PSA 66.24, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)c1
InChIKey: VSLIORFJEVBLSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCc1ccccc1Cl
InChIKey: WNEBKOYVTZOCSF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.96, ALogP 5.22, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: NTDBEZVKXDJDKQ-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 390.46, ALogP 1.65, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1
InChIKey: HMHMGUJDLRFZGI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.41, ALogP 3.85, HBA 6, HBD 0, PSA 92.77, QED 0.57