lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1
InChIKey: MDASEMGDCKXBSM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.44, ALogP 4.16, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccno3)n2)cc1
InChIKey: POMVBNWHEFNIIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67489 nM (pChEMBL 4.171000003814697)
Descriptors: MW 269.3, ALogP 3.69, HBA 5, HBD 0, PSA 64.95, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1
InChIKey: PKXBRSAGPJVSQS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.49, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): COC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: JXVHJUZZJVAJIL-UTNOOFTGSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 5.54, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COC(=O)CSC(C(=O)Nc1ccc(C)c(C)c1)c1ccccc1
InChIKey: FDHZUAUQNQDTOP-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.45, ALogP 3.89, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1cccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)c1OC
InChIKey: XUSVTWTWAHVFLI-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 395.46, ALogP 4.11, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(Cl)cc1
InChIKey: MCEUEMILDHFTQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.75, ALogP 3.98, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC)C2
InChIKey: XMIKDFAMFAMQPO-CPNJWEJPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.42, ALogP 2.98, HBA 4, HBD 0, PSA 37.72, QED 0.6
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1
InChIKey: VYUDEOJFYNCAMU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.36, ALogP 3.29, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): CCOc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OC
InChIKey: MFRHFEWSEQENDR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6702 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.4, ALogP 2.75, HBA 6, HBD 4, PSA 116.28, QED 0.54
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1-c1cccs1
InChIKey: FEEQPJWYSVCSDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.44, ALogP 4.32, HBA 5, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1
InChIKey: NQPYSXCMGOGCRB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.38, ALogP 2.96, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): CC(C)NC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: RCMMQBLPESTOLX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.54, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)NN=C(S)NCc2ccccc2)cc1
InChIKey: RDKNNIHMZVWZBV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.43, ALogP 2.48, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(C)c(=O)c2c1C
InChIKey: GNUULMWCIYPLDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.59, ALogP 3.14, HBA 9, HBD 1, PSA 90.92, QED 0.36
Compound (SMILES): CCN(CC)Cc1c[nH]c2ccccc12
InChIKey: RCGABEQHDDFFRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.3, ALogP 3.01, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: SDNBEVPGQRBNEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.42, ALogP 4.15, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCCC(C)C2)cc1
InChIKey: VSYURXSJRDURHD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.56, ALogP 4.33, HBA 7, HBD 0, PSA 77.96, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1
InChIKey: KAAOWIFVRHVQDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 1.76, HBA 8, HBD 1, PSA 111.39, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIKey: NGSNGVONPVHSOJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.39, ALogP 3.19, HBA 7, HBD 1, PSA 116.36, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc(Br)o1
InChIKey: VQBHUVKMXXSCFA-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: QILBNORAAWCURQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.37, ALogP 3.42, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCC(C(N)=O)CC3)c(C)o2)cc1OC
InChIKey: NLUHJUSZCANCPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 2.62, HBA 7, HBD 1, PSA 107.89, QED 0.68
Compound (SMILES): c1ccc(-c2csc(-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: FTSQBBKLRKHKJE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(N=Nc2ccc(O)cc2)cc1
InChIKey: DXKBMLFQENYTOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.28, ALogP 3.77, HBA 4, HBD 2, PSA 74.05, QED 0.82
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5)CC4)ccc3n2)CC1
InChIKey: UNNVTXBVIMHXGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.68, ALogP 4.2, HBA 5, HBD 1, PSA 37.88, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1
InChIKey: KTXBCLQBGBIRKR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69512 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 495.55, ALogP 5.42, HBA 5, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c1
InChIKey: AFRCJVBAOHALOA-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 438.55, ALogP 4.37, HBA 7, HBD 1, PSA 76.58, QED 0.55
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1.[Na+]
InChIKey: OJMNTWPPFNMOCJ-CFOLLTDRSA-M
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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIKey: GUUNEUKXRAWSTD-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.84, ALogP 3.11, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): COC(=O)c1cc(NC(=O)c2c(Cl)nc3sccn23)cc(C(=O)OC)c1
InChIKey: QPPLBNJWSLEFGA-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.81, ALogP 2.87, HBA 8, HBD 1, PSA 99, QED 0.68
Compound (SMILES): Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: NRIHKGYGPOOPDH-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 448.16, ALogP 5.26, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21
InChIKey: PSRQMFQDOIUUGR-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 323.35, ALogP 3.1, HBA 5, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: CRYXAAVTCSNUTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.35, ALogP 2.24, HBA 6, HBD 2, PSA 85.35, QED 0.74
Compound (SMILES): Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIKey: KVSFNSYWZHJDIE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11221 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.44, ALogP 3.26, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): CCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: WVDFZVBVGUQFSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 131.41, QED 0.57
Compound (SMILES): CC(Sc1cnc2ccccc2n1)C(=O)O
InChIKey: BXEUQCFQLZLPFJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10372 nM (pChEMBL 4.980000019073486)
Descriptors: MW 234.28, ALogP 2.2, HBA 4, HBD 1, PSA 63.08, QED 0.82
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(OCC)ccc21
InChIKey: YIVLGQKVCQFWGG-FCQUAONHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 3.65, HBA 7, HBD 0, PSA 71.28, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(C(=O)CC#N)C1
InChIKey: JAZKIHRZCJYSKE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.31, ALogP 2.12, HBA 4, HBD 0, PSA 70.4, QED 0.75
Compound (SMILES): C=CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIKey: CBAFGDYYFZOQOS-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.24, ALogP 2.88, HBA 5, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: VWHBBYLHMDDKQP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.51, ALogP 2.68, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): CCCOc1ccc(C)cc1CN(CCCl)CCCl.Cl
InChIKey: URWBQDUSSVLNJN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.26, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O
InChIKey: XOCHAOUYLQXXBR-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 360.41, ALogP 4.56, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1
InChIKey: INXGLCMELOFKEC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.5, ALogP 2.7, HBA 7, HBD 1, PSA 121.02, QED 0.53
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1
InChIKey: VJKSSQPNFAJWFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 2.75, HBA 7, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): C=CCc1cccc(OC)c1OCCOCCn1ccnc1.O=C(O)C(=O)O
InChIKey: USUAYCVIVFZQJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.37, ALogP 2.72, HBA 5, HBD 0, PSA 45.51, QED 0.5
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: RQXAYIIYTQCLPL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.35, ALogP 4.19, HBA 6, HBD 1, PSA 85.41, QED 0.57
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccnc3)nc1-2
InChIKey: DPGWWTYNLVEBML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: HILJTGRCKYTZKA-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 416.46, ALogP 4.69, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): Clc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: GFJNNGKTSOPVAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.69, ALogP 3.15, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIKey: TXBSZFRAJWPCKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.53, ALogP 4.5, HBA 6, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnn3cccnc23)CC1
InChIKey: WTPUHJGRHJWNSZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.38, ALogP 1.7, HBA 6, HBD 0, PSA 62.97, QED 0.73
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XANAAWISPCISEI-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 351.82, ALogP 3.27, HBA 5, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nnc(-c3ccco3)s2)c1
InChIKey: HDSZBGAZHXJUBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.35, ALogP 3.12, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1
InChIKey: HODCFGMPNXBCQP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.3, ALogP 5.35, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): COc1ccc(NC(=N)SCc2ccccn2)cc1.Cl
InChIKey: UVLRKVNKPQGXDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 3.37, HBA 4, HBD 2, PSA 58, QED 0.66
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NCc2cccs2)c2ccccc2n1
InChIKey: UDIQFQCNROJRLF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.48, ALogP 4.98, HBA 5, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): Cc1ccccc1Nc1nc(N)c(C(=O)c2ccccc2Cl)s1
InChIKey: RXEKWXJWMJIUKU-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 343.84, ALogP 4.66, HBA 5, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RTZVGMSOMHBNHF-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 389.43, ALogP 1.67, HBA 5, HBD 0, PSA 100.83, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: VEZIIIVWRSRMBR-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.36, ALogP 3.29, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(Br)cc3)c2c1C
InChIKey: XVONCLBBPYXJHJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.42, ALogP 6.47, HBA 5, HBD 1, PSA 54.88, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl
InChIKey: HECOKSRQEZLTGY-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 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: NVQXCCJACMJGKX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.45, ALogP 1.39, HBA 9, HBD 0, PSA 114.73, QED 0.65
Compound (SMILES): C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1
InChIKey: RWMZBDCKOOPLDX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.89, ALogP 3.64, HBA 8, HBD 0, PSA 78.49, QED 0.36
Compound (SMILES): C[n+]1cc(C(=O)N2CCCCC2)ccc1/C=C/c1c[nH]c2ccccc12.[I-]
InChIKey: CCGRILLSWYWEGO-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.79, HBA 1, HBD 1, PSA 39.98, QED 0.72
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1
InChIKey: FQDPURZQDJJLRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.4, ALogP 2.59, HBA 2, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)cc1
InChIKey: CKMSCLPBNFCSKZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.53, ALogP 4.44, HBA 5, HBD 3, PSA 116.33, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: LWXZQLWVQJYVLM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 4694.5 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.46, ALogP 4.71, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: GZDBXDZKEVWWRH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.28, ALogP 1.05, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: AIWKKFFJZDQGND-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.31, ALogP 2.58, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(C)c2=O)c2ccccc21
InChIKey: UJYYHSDVNCCMQT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 3.67, HBA 7, HBD 0, PSA 74.83, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: RFJKPPTXMFFKLM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.54, ALogP 3.46, HBA 6, HBD 1, PSA 105.92, QED 0.52
Compound (SMILES): O=C(Nc1cccc(N2CCCC2)c1)c1cccs1
InChIKey: MXJSSBWIVHLFQW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.37, ALogP 3.6, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: VMBOTZDBDOQIBW-OQLLNIDSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.35, ALogP 1.81, HBA 6, HBD 3, PSA 120.75, QED 0.55
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(-c4ccccc4)cc3)c(=O)c1n2C
InChIKey: DLSBLIJOMWKUCI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 14220.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.49, ALogP 4.97, HBA 5, HBD 0, PSA 39.82, QED 0.44
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WEAZROGNZZIRPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.75, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cc(NCc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: RWTXTYULNIJWJI-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 291.35, ALogP 3.77, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Brc1ccc(-c2nnc(Cc3ccccc3)o2)cc1
InChIKey: JFBSIECKBRXIKV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.17, ALogP 4.09, HBA 3, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): O=C1/C(=C\c2ccsc2)NC(=S)N1c1ccccc1
InChIKey: AYBQEWWUCWERSR-XYOKQWHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCC1
InChIKey: VVWNLFVAGHVRLA-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 251.33, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CC(=O)N(Cc2ccco2)C1
InChIKey: WJHCRSXYDYHOGJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.5, ALogP 4, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCCCC2C)c1[N+](=O)[O-]
InChIKey: XWUQCZBIVMKEQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 1.91, HBA 7, HBD 0, PSA 84.63, QED 0.62
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1
InChIKey: GRTYCXLVPZOASL-LRVQLPGGSA-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 623.66, ALogP 3.32, HBA 10, HBD 0, PSA 124.04, QED 0.26
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)NNC(=S)Nc1ccccc1
InChIKey: GABPKGOYNYEOQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.64, ALogP 3.94, HBA 7, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): Cc1cccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIKey: GPPQGEVEQWTMHI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.51, ALogP 4.1, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): O=C(CCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZOPQBPNVFWRFSI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.44, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)C(c3nnnn3C3CCCCC3)C(C)C)c(O)nc2c1
InChIKey: MBDUXQUNTFFCDU-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 490.61, ALogP 5.43, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: RLZMJMCIKMQGOW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 507.06, ALogP 4.41, HBA 6, HBD 2, PSA 77.15, QED 0.34
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: UNXANWLTEPSEEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.05, ALogP 2.66, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): CCN1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: KNLBJJWWKPSMLJ-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 401.49, ALogP 4.34, HBA 5, HBD 0, PSA 36.67, QED 0.51