lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1
InChIKey: DYKVNHBLLHDFTK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.35, ALogP 4.42, HBA 4, HBD 1, PSA 84.58, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2CCCO2)cc1
InChIKey: ZXINOTLEMHXDDI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.54, ALogP 3.63, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1ccc(N(C)C)cc1
InChIKey: FSCMLNCSMCKHEJ-XUZZJYLKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 407.51, ALogP 3.38, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(O)cc1
InChIKey: KZUXZSFZKWQYQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.39, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(F)c4)C3)CC2)cc1
InChIKey: BELKAXOTZICIMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCC(C(=O)NCCc1ccc(OC)c(OC)c1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: PBQYISQCMMDVJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.58, ALogP 4.25, HBA 7, HBD 1, PSA 82.45, QED 0.42
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(NCc3ccccc3)cc21
InChIKey: PDFXYEORCBVXNC-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 478.62, ALogP 4.59, HBA 6, HBD 2, PSA 85.13, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1F
InChIKey: VJJGAZARSDROFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.51, ALogP 3.13, HBA 5, HBD 1, PSA 99.93, QED 0.62
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: IEDZSHDNWUKYFJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.76, ALogP 3.72, HBA 4, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cccc(C(F)(F)F)c1.[Cl-]
InChIKey: QVDUSKCLXACRLD-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 480.41, ALogP 4.16, HBA 3, HBD 2, PSA 71.31, QED 0.38
Compound (SMILES): COc1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIKey: VRUKGUBMRBLJJW-RMKNXTFCSA-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 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCOc1cc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])ccc1OC(C)CC
InChIKey: DSADXIMEVUBUNH-VURMDHGXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.54, HBA 8, HBD 2, PSA 127.84, QED 0.53
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: ZFGOVGZIQRUJKT-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 441.46, ALogP 3.08, HBA 8, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)cc1N
InChIKey: AMPBZZXDMZBUGU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.73, ALogP 2.35, HBA 5, HBD 1, PSA 70.14, QED 0.87
Compound (SMILES): CCc1cc(-c2nnc(S)n2-c2ccccc2C)cs1
InChIKey: GFYJHEVVVJPRLV-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 301.44, ALogP 4.16, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: BTFBXFKMCKLOBG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.24, ALogP 0.55, HBA 4, HBD 2, PSA 92.16, QED 0.83
Compound (SMILES): O=C(CSc1ccccn1)Nc1nc2c(ccc3ccccc32)s1
InChIKey: ZYOAVDRSYXJCSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.46, ALogP 4.58, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIKey: HOABQTBDOCOPBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 440.98, ALogP 3.52, HBA 6, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(Cn3nnc4ccccc43)c1)C(C#N)=C(N)O2
InChIKey: ZIWIFQWCVNJBCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.5, ALogP 3.38, HBA 8, HBD 2, PSA 127.66, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1
InChIKey: ZPGNLZJITSLBES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 4.42, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: YRHDAVZQMSEEIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.39, ALogP 2.35, HBA 6, HBD 1, PSA 90.93, QED 0.84
Compound (SMILES): C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1
InChIKey: WTFIFQXTQCYJKU-JWVODRKRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.25, ALogP 2.53, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: XRSSFDRCVUAEFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.52, ALogP 2.77, HBA 7, HBD 0, PSA 78.59, QED 0.47
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S
InChIKey: DLNNYXZKPOLYDU-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 441.55, ALogP 3.09, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1
InChIKey: BGSVSADZEMUBIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 479.56, ALogP 3.49, HBA 8, HBD 1, PSA 106.54, QED 0.55
Compound (SMILES): COc1ccc(CCNc2oc(/C=C/c3ccc(OC)c(OC)c3)nc2C#N)cc1
InChIKey: ZWFWXINLOQAMDC-YRNVUSSQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.45, ALogP 4.4, HBA 7, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): OC1(C(F)(F)F)CC(O)(C(F)(F)F)n2nc(-c3ccccc3)cc2N1
InChIKey: PMLQNCYFCMZPGS-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 367.25, ALogP 2.82, HBA 5, HBD 3, PSA 70.31, QED 0.68
Compound (SMILES): COc1ccc(CCN(Cc2cc3cccc(C)c3nc2O)C(=O)NC2CCCCC2)cc1OC
InChIKey: PGINLAJTAFMTHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KIRUQSXYMWHYEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.54, ALogP 2.33, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: GOMXOOBWXAXNNW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.4, ALogP 3.04, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(CC)cc23)cc1
InChIKey: VIZRUNNZWVZSQK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.55, ALogP 5.77, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12
InChIKey: SEUNNIKTRAVCDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.53, ALogP 2.92, HBA 6, HBD 2, PSA 90.71, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(F)cccc2F)n1
InChIKey: RUGUEKIOSUWZRO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.41, ALogP 4.03, HBA 5, HBD 0, PSA 73.33, QED 0.62
Compound (SMILES): COc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIKey: LFGXDIMWLNGKAW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.37, ALogP 2.55, HBA 9, HBD 3, PSA 135.58, QED 0.29
Compound (SMILES): Cn1c(C(=O)NCCc2ccccc2)cc2sc(Cl)cc21
InChIKey: RNLBQXSMZCDKDD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.83, ALogP 3.87, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CARVHGXVWRHSRQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.3, ALogP 1.52, HBA 8, HBD 2, PSA 154.25, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1
InChIKey: VGHVIVLQDBWBMU-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 399.49, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C)CC3.Cl
InChIKey: XWZXWLZDSTXWMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 2.16, HBA 2, HBD 1, PSA 28.26, QED 0.79
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(O)cc1)CC2
InChIKey: YAZOUQVIOSTOMH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.36, ALogP 2.91, HBA 5, HBD 1, PSA 49.25, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1
InChIKey: REFCMCLQZRSZCO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.33, ALogP 2.96, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIKey: KMMVUSKAKLWIGC-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.48, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C
InChIKey: RBUXVFANAZTJEB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.09, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): [O-]/[N+](=C/c1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: HRFRFKGHIGSDJE-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.67, ALogP 3.74, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: IUDWSLXQPWPEIJ-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.46, ALogP 4.21, HBA 5, HBD 0, PSA 45.4, QED 0.54
Compound (SMILES): CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1
InChIKey: ICZKLSCBCLZQOQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 326.42, ALogP 3.28, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QXUJXBSHQRZDJV-SWJZXOISSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.66, ALogP 2.71, HBA 13, HBD 0, PSA 152.15, QED 0.17
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(C4CC4)on3)c2C#N)C1
InChIKey: QHKHYYOCRLMJAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 4.89, HBA 5, HBD 1, PSA 78.92, QED 0.84
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIKey: DUIMJHGQWFVERX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  22150 nM (pChEMBL 4.65500020980835)
Descriptors: MW 376.43, ALogP 2.63, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2
InChIKey: XUXBOSSCMLZGTA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 2.54, HBA 4, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C2=NC(C)(C)N(CC(=O)Nc3ccc(F)c(F)c3)C2=O)cc1
InChIKey: XSUFQRMYWRJWOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 4.27, HBA 3, HBD 1, PSA 61.77, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIKey: CQLZEXCOWYBMAG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ncccc3C)n2)s1
InChIKey: ZQHYUOOGLVKSQZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.43, ALogP 4.33, HBA 6, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: LDCMOPHBMFGKCK-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 300.36, ALogP 3.09, HBA 5, HBD 0, PSA 64.2, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccccc1.CN(C)C=O
InChIKey: FUFAYKWOCBYPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.64
Compound (SMILES): Oc1ccc(C2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c(O)c1
InChIKey: FOKFNNLNWHNNAP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.83, ALogP 4.35, HBA 6, HBD 3, PSA 88.65, QED 0.62
Compound (SMILES): CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21
InChIKey: QCMAQDLLICUYJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.51, ALogP 2.98, HBA 7, HBD 2, PSA 125.16, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1
InChIKey: IZKPTYUIGUTLGA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.59, ALogP 5.32, HBA 5, HBD 1, PSA 67.18, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C
InChIKey: HIFBDKHQIUFIBF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.64, ALogP 5.02, HBA 8, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)C(C)O2
InChIKey: QWPWONQYZXXYPL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.41, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2c1
InChIKey: FZGRWVOHTWVIPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 4.73, HBA 6, HBD 1, PSA 60.93, QED 0.57
Compound (SMILES): COc1cccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIKey: GXADDOMJEKODJM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.22, ALogP 6.68, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1.Cl
InChIKey: AHFFYXGZFWJICT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 483.83, ALogP 4.5, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1c2ccccc2Sc2ccccc21
InChIKey: XKBIHVUBBXVQQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.57, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cn2nc(C)n3cccc3c2=O)ccc1Br
InChIKey: NOCVSHBSMYFNLR-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 375.23, ALogP 2.51, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)C(c1cc2cc(C)ccc2nc1O)c1nnnn1CCOC
InChIKey: KVQTVFZSHHOLIK-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 432.53, ALogP 3.49, HBA 8, HBD 1, PSA 89.19, QED 0.43
Compound (SMILES): Cc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1
InChIKey: STBCNNBWHZGPPB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.36, ALogP 4.1, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1
InChIKey: OAIYXBQEALWRIL-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.3, ALogP 5.44, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3cc(Br)cnc3nc2-c2ccc(C)cc2)cc1
InChIKey: DDOAPVLJUQBFRW-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 390.28, ALogP 5.74, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): CC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIKey: ZIJFJKIWFDRCRB-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 3.65, HBA 6, HBD 1, PSA 67.77, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1
InChIKey: NUKGJJAJXIOACO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CC1CCCCC1NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: HGGLJZHJORROKK-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 333.82, ALogP 2.69, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1
InChIKey: MKXVIYGNYABIER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.51, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O
InChIKey: MYWMFDPIJHIZIY-MOSHPQCFSA-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 499.54, ALogP 4.1, HBA 9, HBD 2, PSA 120.39, QED 0.27
Compound (SMILES): CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O
InChIKey: KHSMWQLOSRGSON-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.32, ALogP 3.4, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: WOGZFCMBPXJNFI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human WDR5 by isothermal titration calorimetry
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.83, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: KMLRZPOEMICNOF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 3.39, HBA 6, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Cc1ccsc1C(=O)OCc1nc(O)c2ccccc2n1
InChIKey: RDOCYNKMMKCFBQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 3.06, HBA 6, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIKey: OJSZQDXSXYUHML-VAWYXSNFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.36, ALogP 1.71, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): CCN(CC)CC.COc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIKey: YSSPLLWPKCERJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.55, ALogP 4.65, HBA 8, HBD 1, PSA 61.18, QED 0.48
Compound (SMILES): CCCCCC[S+]([O-])[C@H]1CS(=O)(=O)C[C@@H]1[S+]([O-])CCCCCC
InChIKey: XLALDRNIXLZYLY-TUKZGULFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.63, ALogP 2.81, HBA 4, HBD 0, PSA 80.26, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(F)cc3)sc(=O)c2c1OC
InChIKey: FYJHMCRXPHNFQS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.38, ALogP 3.67, HBA 5, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): C=CCN=C(S)Nc1cccc(N)c1
InChIKey: HWKFPIGVGLBKTI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 207.3, ALogP 2.15, HBA 2, HBD 3, PSA 50.41, QED 0.23
Compound (SMILES): O=C(Nc1cccn(Cc2ccccc2)c1=O)NC1CCCCC1
InChIKey: IOVVUTWBBIFACT-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 325.41, ALogP 3.35, HBA 3, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCC2CCCC2)c(=O)n(C)c1=O
InChIKey: XTVRVTFZHKDYNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.38, ALogP 0.36, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)Nc1ccc(OC)cc1
InChIKey: UEGDCCQZXNGBKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 4, HBA 4, HBD 3, PSA 92.45, QED 0.6
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(O)nc12
InChIKey: DZOGFCPFTIZXOT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): CC(C)CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JGFASDSGKBMRCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.26, ALogP 2.1, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccccc3)nc21
InChIKey: LWRZQIJWZOEXKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.78, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): COCCNc1c(-c2cc3ccc(C)c(C)c3nc2O)nc2ccccn12
InChIKey: CGQMLXPJSVSKOK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.43, ALogP 3.93, HBA 6, HBD 2, PSA 71.68, QED 0.53
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: IFKYFMJMLNTCEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccccc1OC)OC(=O)C2
InChIKey: TVCJJESLKFUKOR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.39, ALogP 3.68, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): C#CC(CO)N(CCN(Cc1ccccc1)C(C#C)CO)Cc1ccccc1
InChIKey: SYZUQSPEEKTLNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.5, ALogP 1.98, HBA 4, HBD 2, PSA 46.94, QED 0.59
Compound (SMILES): O=c1[nH]n(-c2ccc(Cl)cc2)c(=O)c(Cl)c1Cl
InChIKey: HRNPMZKKFCNRJP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.52, ALogP 2.49, HBA 3, HBD 1, PSA 54.86, QED 0.88