lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIKey: BCSQWIMAINSPKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.36, ALogP 1.98, HBA 6, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): Sc1nnc(C2CC2)n1Cc1ccccc1
InChIKey: KERPBPQHHRPCMV-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 231.32, ALogP 2.49, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C2=CCN(C)CC2)cc1.Cl
InChIKey: WGMHUXBSQFVVTJ-BJILWQEISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.32, ALogP 2.97, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F
InChIKey: GFAWDURVCJRASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.52, ALogP 2.27, HBA 6, HBD 1, PSA 102.01, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)n1
InChIKey: DHHDNSOYQIAXCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.56, ALogP 2.9, HBA 6, HBD 3, PSA 113.08, QED 0.62
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N2C=C1
InChIKey: ZCEYXDUNVARKJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): COc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccccc3Cl)n2)cc1
InChIKey: GMZBMEULHSKNRT-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 426.9, ALogP 3.74, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): O=S(=O)(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: RRXUVTCURKNHSP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 397.91, ALogP 3.12, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1
InChIKey: ITSJXNLSSAAKJV-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 294.34, ALogP 4.29, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Brc1ccc(CSc2nnc3ccccn23)cc1
InChIKey: SQOVZGRTONBMIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.22, ALogP 3.78, HBA 4, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: URVYBZGTMHMECH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.87, ALogP 2.97, HBA 8, HBD 1, PSA 116.99, QED 0.45
Compound (SMILES): COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)C(C)C
InChIKey: LHAVXLPMTBWBAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.56, ALogP 2.93, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): COCc1cc(Sc2ccc(Cl)cc2Cl)nc(-c2ccccc2)n1
InChIKey: CQEVQPZFCKSXQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.3, ALogP 5.75, HBA 4, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1
InChIKey: NIFANDXEDSJZOR-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 337.38, ALogP 3.88, HBA 4, HBD 2, PSA 71.69, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: BZNYECRBXJYJKV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.36, ALogP 5.04, HBA 5, HBD 1, PSA 109.62, QED 0.37
Compound (SMILES): Sc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: QKLMWNVNJBXKRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.29, ALogP 3.78, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21
InChIKey: KQLBUEQLYVZKDN-ATVHPVEESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.91, ALogP 4.71, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COC(=O)/C=C1/SC(NNC(=O)c2ccccc2C)=NC1=O
InChIKey: QCJDJUOPKBCPSU-JXMROGBWSA-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 319.34, ALogP 0.92, HBA 6, HBD 2, PSA 96.86, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: DJIDXEXAFYBXBK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 4.01, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): COCCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: FZMYIFZPRCROKS-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 3.17, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): Cc1cccc(CSCc2nnc(N)s2)c1
InChIKey: OUDYSDFMWIKRRD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.38, ALogP 2.86, HBA 5, HBD 1, PSA 51.8, QED 0.91
Compound (SMILES): CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIKey: OFVCCSDPCSVBBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.93, ALogP 3.25, HBA 6, HBD 2, PSA 108.29, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cccnc1Cl
InChIKey: BTFWPUWBFUUBOH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.78, ALogP 3.59, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CSc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1
InChIKey: IFROUXZTWMUQPG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.52, ALogP 4.23, HBA 3, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1nnc(Cl)c2nn(-c3ccccc3)c(C)c12
InChIKey: HBERWDMCUPSPOI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.71, ALogP 3.09, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): C#CC[N+](C)(C)CC#Cc1ccc(C)cc1.[Br-]
InChIKey: WSCXGRDUGGTLAI-UHFFFAOYSA-M
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 212.32, ALogP 2.06, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1
InChIKey: YFBMJEBQWQBRQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.36, ALogP 4.32, HBA 3, HBD 2, PSA 55.28, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1C
InChIKey: BFEGDSQYXXMYJE-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 414.51, ALogP 4.52, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCC1C
InChIKey: KCKURKDZFGTXEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.3, ALogP 2.61, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: OOYDGWHUBKVBPQ-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 254.33, ALogP 2.23, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCN(CCc3ccccc3)CN2)cc1
InChIKey: USVBXQLYSJPYEK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.47, ALogP 1.69, HBA 5, HBD 2, PSA 73.8, QED 0.85
Compound (SMILES): CCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C
InChIKey: NNCXVCNBBBLORB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.41, ALogP 2.44, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: ZYOHYFABXGXHFS-VRTOBVRTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 25063 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.56, ALogP 4.28, HBA 6, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: MWDVCHRYCKXEBY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.79, ALogP 2.95, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIKey: MPMUZJACUXKOKU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.35, ALogP -0.22, HBA 9, HBD 1, PSA 122.62, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: ZRSXIZIXAIVELD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.68, ALogP 1.36, HBA 5, HBD 1, PSA 76.2, QED 0.54
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H](c3ccco3)C3(C(=O)c4ccccc4C3=O)C3c4ccccc4C=NN32)cc1
InChIKey: BMFQCVHYRACUGY-VEPNZUSMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.53, ALogP 5.09, HBA 7, HBD 0, PSA 89.18, QED 0.29
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCCc1ccccc1
InChIKey: RISWOTHEIJXYNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.51, ALogP 2.25, HBA 5, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: YRHOURFJUOSMPW-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 318.83, ALogP 3.99, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(C)cc2s1.Cl
InChIKey: RIBNTWABQKBUDO-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 421.61, ALogP 5.47, HBA 4, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1
InChIKey: OWELVMUCDQLPAH-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 402.93, ALogP 5.13, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Fc1ccc2nc(-c3ccccc3)nc(SCc3nnc(-c4ccccc4)o3)c2c1
InChIKey: ZAKBSDNUCPUUGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.47, ALogP 5.78, HBA 6, HBD 0, PSA 64.7, QED 0.27
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-FLIBITNWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4264 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: BSVUUOAXCHCBPT-ZBFHGGJFSA-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 325.41, ALogP 1.29, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: RWSMJQOACDJBFB-VBKFSLOCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.59, ALogP 3.2, HBA 7, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1c(C(c2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: MVORKPUWYTYCEO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.56, ALogP 4.6, HBA 6, HBD 0, PSA 53.86, QED 0.37
Compound (SMILES): C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1
InChIKey: VKZYEAWPGSLJGW-ICEQRNEISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIKey: GAGSGKCTYQGRBD-ZZXKWVIFSA-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 299.78, ALogP 1.66, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): O=C(CC1CCCCC1)NCc1ccccc1Cl
InChIKey: GRRMYNPKPCAPRC-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 265.78, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N(C)Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: BEEQQVCKHQMGMF-KRWDZBQOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.53, ALogP 3.17, HBA 5, HBD 2, PSA 104.39, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: PTPSPNFIKKXLAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.49, ALogP 2.43, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)sc1C
InChIKey: DMCUDHXYPZVQMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.56, ALogP 4.74, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)cc1
InChIKey: IDTZKRYMNORBJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.48, ALogP 5.19, HBA 5, HBD 2, PSA 81.15, QED 0.51
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZHFFAGMHGHXGMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.9, ALogP 6.1, HBA 4, HBD 1, PSA 72.24, QED 0.3
Compound (SMILES): CC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1
InChIKey: TZQWNZXLDXSCDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 3.85, HBA 6, HBD 0, PSA 68.09, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O
InChIKey: VEKZHNFRFTWUJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.72, ALogP 3.26, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CCC1CCC2(CC1)NN=C(S)NN2
InChIKey: YGDFYTXKTIMKDV-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 214.34, ALogP 1.18, HBA 4, HBD 4, PSA 48.45, QED 0.5
Compound (SMILES): Oc1nc(COc2ccc(Br)cc2Cl)nc2ccccc12
InChIKey: YBKVNWXOXIOKFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.61, ALogP 4.33, HBA 4, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)Cc2c(F)cccc2Cl)n1
InChIKey: WLXADDCBRNDQPF-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 284.74, ALogP 3.43, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIKey: LMWFDNMZTICDIT-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.36, ALogP 1.49, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): COc1ccc(C2=CC(c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
InChIKey: GYSCDEYUAYFBOQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.9, ALogP 3.89, HBA 9, HBD 1, PSA 91.91, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIKey: KHJHWKRZUOKNDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 3.65, HBA 7, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-]
InChIKey: TZLRGFTYOCMVES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8207 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.73, ALogP 1.77, HBA 8, HBD 4, PSA 139.23, QED 0.47
Compound (SMILES): COc1nc(OCCNC(C)=O)nc(N(C)C)n1
InChIKey: IVIZCFBVNXTJFA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.28, ALogP -0.54, HBA 7, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21
InChIKey: YKEBJLVODZEAJD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470, ALogP 3.43, HBA 7, HBD 0, PSA 63.49, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RZNOUJVZRGPNED-CXUHLZMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 597.9, ALogP 6.95, HBA 5, HBD 2, PSA 100.45, QED 0.17
Compound (SMILES): Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1
InChIKey: MZDTXKPSRGVGCR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  13216 nM (pChEMBL 4.879000186920166)
Descriptors: MW 415.56, ALogP 3.66, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1
InChIKey: HSURGUOPLONCCS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.41, ALogP 2.24, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OCC)c1OCC
InChIKey: ZWUXLGFRWPTQLS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.57, ALogP 3.16, HBA 7, HBD 1, PSA 103.4, QED 0.56
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIKey: GOIBRRCSPJDWFA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.38, ALogP 4.24, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Clc1ccc(OCCn2cnc3ccccc32)cc1
InChIKey: WYJHITBILJDWSS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.74, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: CPSQFPYUCZHEQG-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 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.36, ALogP 2.96, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): COCCN(C(C)=O)c1nnc(-c2ccccn2)s1
InChIKey: VHKPWDRESDXUPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.34, ALogP 1.6, HBA 6, HBD 0, PSA 68.21, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1[nH]cnc2ncnc1-2
InChIKey: MYHUWKTZJYGGBT-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.39, ALogP 2.65, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): Cc1cc(OC(F)F)ccc1N=C(S)NCCc1ccccc1
InChIKey: UXNAUVLONWWUOP-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 336.41, ALogP 4.35, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCOCC4)s3)CC2=O)c1
InChIKey: HJACPPNAGWBJKH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.57, ALogP 1.49, HBA 9, HBD 1, PSA 113.96, QED 0.47
Compound (SMILES): Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: IJFCDDDFCAPVGP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.19, ALogP 5.24, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCN(c4ccccn4)CC3)cc2s1
InChIKey: XSODAPZTQZLANY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.54, ALogP 1.63, HBA 7, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): Cc1cccc(Oc2ccc(N)cc2)c1
InChIKey: GYVLOVTVJKXIGZ-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 199.25, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc(OC)c1OC
InChIKey: IBJJMRNEVRYTBS-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 442.3, ALogP 4.13, HBA 6, HBD 1, PSA 83.09, QED 0.59
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCC2=CCCCC2)c1
InChIKey: ANUCTJVANGVDSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.22, ALogP 3.29, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1
InChIKey: WTDAXWUPWALGAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.59, ALogP 4.24, HBA 8, HBD 1, PSA 106.41, QED 0.31
Compound (SMILES): Cc1nnc(Nc2c3ccccc3nc3ccccc23)s1
InChIKey: GFEFCEBHDRVGDV-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 292.37, ALogP 4.29, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: TZXRLKAIQUFSPT-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 430.46, ALogP 4.82, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: BLCGUPSWXUSDOY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.31, ALogP 3.05, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): COc1cccc(CN2CCN(C3CCN(c4ccccc4C)CC3)CC2CCO)c1
InChIKey: GDIWPBQWHPQJDD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.6, ALogP 3.54, HBA 5, HBD 1, PSA 39.18, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: GHHCOWNHIDMODL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.25, ALogP 1.98, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): COc1cccc(/C=C(/CC(=O)Nc2ccc(N3CCOCC3)cc2)c2nc3ccccc3s2)c1
InChIKey: BBRZYKRLSUTSMP-FXBPSFAMSA-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 485.61, ALogP 5.71, HBA 6, HBD 1, PSA 63.69, QED 0.36