lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c(Nc2nc3c(F)cccc3s2)sc2c1CCCC2
InChIKey: ISVCRFIVDJABDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 4.22, HBA 5, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): COc1ccc(CN(Cc2cc3cc4c(cc3nc2O)OCO4)C(=O)NC2CCCCC2)cc1
InChIKey: UGXYZNUIEZAQAM-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 463.53, ALogP 4.72, HBA 6, HBD 2, PSA 93.15, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)CC1
InChIKey: CVWRUIBDKGFONX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.5, ALogP 3.92, HBA 5, HBD 0, PSA 75.88, QED 0.6
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GNGLWXKLLXCVJM-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54710 nM (pChEMBL 4.26200008392334)
Descriptors: MW 470.6, ALogP 1.61, HBA 5, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1
InChIKey: OEANPIFWBBTVJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 4217 nM (pChEMBL 5.380000114440918)
Descriptors: MW 409.49, ALogP 2.61, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): Cc1c(NC(=O)c2ccc(=O)oc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PMDKZECEQUTWCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.32, ALogP 1.69, HBA 6, HBD 1, PSA 86.24, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)c1C
InChIKey: KRWQJMMBIGUXKE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.59, ALogP 3.25, HBA 6, HBD 1, PSA 78.41, QED 0.49
Compound (SMILES): Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SHZZSCLMMWLSRF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.24, ALogP 2.83, HBA 6, HBD 2, PSA 124.33, QED 0.5
Compound (SMILES): CCCCN(CC)CCCNC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O
InChIKey: QICZWONRXKFYPA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 435.57, ALogP 3.01, HBA 6, HBD 1, PSA 80.12, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CSc2n[nH]c3c4cc(OC)ccc4nc-3n2)cc1
InChIKey: KIBWFKGPHMRFPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.47, ALogP 2.88, HBA 7, HBD 2, PSA 102.02, QED 0.45
Compound (SMILES): COc1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIKey: FGYLHHMTHKKCAT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.38, ALogP 3.38, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: GHLJVEKNNIWOIL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.57, ALogP 3.68, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CN=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: FSGVTTCOBSNYEK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 222.27, ALogP 1.6, HBA 3, HBD 4, PSA 73.3, QED 0.34
Compound (SMILES): N#CCCSCc1ccc(C(=O)O)o1
InChIKey: KXHJJUBTIZNZRR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 211.24, ALogP 2.12, HBA 4, HBD 1, PSA 74.23, QED 0.75
Compound (SMILES): CCCOc1cccc(CN2CCCCC2c2cccnc2)c1.Cl
InChIKey: KTOFJTQQBXIGJK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.44, ALogP 4.6, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: QQMWNFVGUSUQIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.49, ALogP 4.22, HBA 6, HBD 1, PSA 86.85, QED 0.51
Compound (SMILES): C=CCn1c(S)nnc1-c1ccccc1[N+](=O)[O-]
InChIKey: HCZVEZBCDCDJCM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.29, ALogP 2.33, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QNXQLMCVIDCABW-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 423.52, ALogP 1.46, HBA 6, HBD 1, PSA 102.65, QED 0.43
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCc4ccccc43)coc2c1
InChIKey: BXOLEALNVMAQOZ-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 291.35, ALogP 3.87, HBA 2, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): Cc1c(C(=O)c2ccccc2)oc2ccc3ccccc3c12
InChIKey: ZKNZFFSZGIOMNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.33, ALogP 5.13, HBA 2, HBD 0, PSA 30.21, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIKey: BEGKUBYMGKHTEQ-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 454.53, ALogP 4.26, HBA 7, HBD 1, PSA 84.65, QED 0.49
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccc(Br)cc1
InChIKey: RKVOGWDUXIGHOS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 417.3, ALogP 3.47, HBA 4, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21
InChIKey: QBKDTRACFNVMKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1
InChIKey: HAOORULJXIODMY-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 401.49, ALogP 4.61, HBA 4, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3cnccc23)cc1C
InChIKey: QMQXKMRAOKKVLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): CN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O
InChIKey: AGVLPHSULNSOQO-BTJKTKAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.28, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIKey: JTZNQYZKOPWNPB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.53, ALogP 2.3, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1
InChIKey: GCGFVPWCMUGANO-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 432.59, ALogP 2.38, HBA 6, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIKey: UMOMMADXVFEWDG-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.59, ALogP 3.53, HBA 8, HBD 1, PSA 119.31, QED 0.47
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21
InChIKey: VUXBZICTRWEGPR-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 328.41, ALogP 2.85, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccco1
InChIKey: AIKPUWAFLPLSOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.34, ALogP 2.86, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): CC1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: LMXJWHIMXNCRLH-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 = 4582 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.35, ALogP 4.4, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccs2)nc2ccccc12
InChIKey: TVXFWERCMXBBSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.34, ALogP 6.84, HBA 5, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)NCC1CCCO1
InChIKey: BKDGPSHTJPYBJP-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 > 67481 nM (pChEMBL 4.171000003814697)
Descriptors: MW 295.34, ALogP 0.15, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): COc1ccc(OC)c(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1
InChIKey: PSAJUFQJAIKSBO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.53, ALogP 2.38, HBA 8, HBD 1, PSA 124.13, QED 0.45
Compound (SMILES): Cc1ccc(CSc2nnc3c(n2)OC2(Nc4ccccc4-3)C(=O)Nc3ccc(F)cc32)cc1
InChIKey: AYJSQQUDSTUTJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.52, ALogP 4.89, HBA 7, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)no1
InChIKey: CCOUHNOYWFSMJH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 343.79, ALogP 1.9, HBA 5, HBD 1, PSA 92.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2C(=O)NCCN(C)C)cc1
InChIKey: FZIYKFPASKQQPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 2.3, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: FAXKKPXKTXKZNH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.28, ALogP 1.84, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1
InChIKey: FQEQFUDJBMEQEX-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 515.57, ALogP 1.81, HBA 8, HBD 1, PSA 109.79, QED 0.38
Compound (SMILES): CCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: UNKOUYYTTDZJDJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.26, ALogP 2.7, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): Cc1nc2ccc(NC(=O)C3COc4ccccc4O3)cc2s1
InChIKey: DFCWYKDKUUGVCF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.38, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): O=C(Nc1nsc(-c2ccccc2)n1)c1cccs1
InChIKey: DUCAOMWMESCFAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: CBIPPNBYZOCBGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.48, ALogP 2.36, HBA 6, HBD 2, PSA 116.86, QED 0.77
Compound (SMILES): CC(CN1CCN(C)CC1)OC(=O)c1ccc(Cl)cc1Cl.Cl
InChIKey: VUPQCIRVIYKVDB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.24, ALogP 2.79, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: LAXIFUAMADDSFI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 429.48, ALogP 1.31, HBA 9, HBD 3, PSA 113.11, QED 0.59
Compound (SMILES): CCOC(=O)c1csc(NC(=O)C2CCCCC2)n1
InChIKey: MHAZDPJFYQUZDV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.37, ALogP 2.84, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(N(C)C)o1
InChIKey: ZGKYDCGFJSAGJO-BUHFOSPRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.75, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: UQFNGZGWIWMLJI-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 389.42, ALogP 2.57, HBA 5, HBD 3, PSA 110.52, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)C(=S)N1CCOCC1
InChIKey: NJSNBZHYYZEIQC-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 256.37, ALogP 1.09, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCCCOc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1
InChIKey: MGOBKWAROVUNBE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.47, ALogP 3.86, HBA 5, HBD 1, PSA 87.9, QED 0.75
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: QABYXTFYJGTTIG-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 298.37, ALogP 3.61, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)CC1COCCO1
InChIKey: DVCYBAUZNHWPRH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.49, ALogP 3.73, HBA 6, HBD 0, PSA 48.75, QED 0.61
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1
InChIKey: GUAHYFKDIIHKAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 4.69, HBA 4, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: PGPVNSCEEOGOMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 2.44, HBA 5, HBD 1, PSA 83.39, QED 0.75
Compound (SMILES): COc1cc(C2=NOC(C(=O)NCc3ccco3)C2)cc(OC)c1OC
InChIKey: OJEZUFXBDFIWGG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.37, ALogP 2.11, HBA 7, HBD 1, PSA 91.52, QED 0.81
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1
InChIKey: KBLSZQCIVVPEKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 2.57, HBA 4, HBD 1, PSA 75.44, QED 0.88
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: RNNZFHRPUOSPBW-NVNXTCNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.38, ALogP 2.98, HBA 7, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4C)c3)no2)cc1OC
InChIKey: DXCMUDWXIWURQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 4.16, HBA 7, HBD 1, PSA 91.41, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)ccc21
InChIKey: IHXVXZCQKWPPBJ-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.46, ALogP 0.77, HBA 8, HBD 0, PSA 93.85, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1
InChIKey: UGKVGPVAQNLJBK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.44, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nc(NS(C)(=O)=O)nn21
InChIKey: ZMDSQFYXDMVTHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)o1
InChIKey: LTBWQGPISGZOQU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.27, ALogP 4.72, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1
InChIKey: DOCUFZCCVXXBFX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 267.28, ALogP 3.08, HBA 4, HBD 0, PSA 47.89, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/C=C\c2ccccc2)C(=O)NCc2ccco2)cc1
InChIKey: VZVSMDNIXJOMNE-ZAOLTVOBSA-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 386.45, ALogP 4.23, HBA 3, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3ccccc3n2)cc1
InChIKey: VACWAGUGGDBUFL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.46, ALogP 5.08, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1
InChIKey: PGPJEEIVJCYMFI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.46, ALogP 2.47, HBA 5, HBD 2, PSA 115.56, QED 0.7
Compound (SMILES): O=C(COc1ccccc1)NC(=S)N1CCc2ccccc21
InChIKey: LWJFMESFTFRMBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.39, ALogP 2.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1sc2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c2c1C
InChIKey: VGPBMWWSQZRDQR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.59, ALogP 4.32, HBA 7, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12
InChIKey: XWOWIEZKHDMQNX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 1.2, HBA 5, HBD 0, PSA 59.61, QED 0.67
Compound (SMILES): O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccc(Cl)cc1
InChIKey: AGOMNVPFWJLPBP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.87, ALogP 4.53, HBA 5, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cccc4cccnc34)n2)o1
InChIKey: IXVBBXYOSPEESJ-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 334.34, ALogP 2.43, HBA 7, HBD 1, PSA 98.73, QED 0.62
Compound (SMILES): C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2scc(-c3ccccc3)c2c1=O
InChIKey: HFEOCFXAZJELQI-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 543.67, ALogP 4.84, HBA 9, HBD 1, PSA 90.92, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)OC)c(OC)c1
InChIKey: ZHNSXASOGCLMFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.38, ALogP 1.44, HBA 7, HBD 2, PSA 112.19, QED 0.69
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)CCn2cc([N+](=O)[O-])cn2)cc1
InChIKey: CBUBGHGBSAALOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.39, ALogP 1.62, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): CC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: DCLCTUKJTBRDJZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.76, ALogP 2.75, HBA 5, HBD 2, PSA 124.56, QED 0.6
Compound (SMILES): COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12
InChIKey: USRFQULTKPLWCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.42, ALogP 3.7, HBA 6, HBD 1, PSA 64.34, QED 0.54
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: HVGZXMKHPDYZBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.59, ALogP 4.42, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1nc[nH]n1
InChIKey: GYEIEJZMOVUCTH-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.28, ALogP 0.17, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)CC1
InChIKey: JRRFMCTXZJCFRL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.6, ALogP 1.56, HBA 9, HBD 0, PSA 82.34, QED 0.51
Compound (SMILES): O=C1CCCCCN1CP(=O)(O)CCc1ccccc1
InChIKey: FVOPXJIMRMKOAM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.32, ALogP 2.86, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O
InChIKey: IMZIKYGDXXLWOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.46, ALogP 1.02, HBA 10, HBD 1, PSA 126.28, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccco1
InChIKey: ZCCQIKZYJDXCIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): CC(C)OC(=O)C(CC(=O)O)NCc1ccccc1
InChIKey: BCLFXBCDYUFQFS-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 265.31, ALogP 1.57, HBA 4, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: ATKFOBBTPVMERG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.36, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C(CCCCCC(CN1CCOCC1)C(=O)c1ccc(F)cc1)CN1CCOCC1
InChIKey: SDYXFXZXVFHNOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 542.67, ALogP 4.88, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): C/C(NCCO)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ISXBNJRHMHRDMA-PKNBQFBNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 0.25, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): O=C(C1CC1)N(CCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: HUZQYLRHKJKTLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.42, ALogP 3.32, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIKey: BHVSGSVKJPBFEW-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 322.75, ALogP 4.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1.Cl
InChIKey: WAKKVONBQMWFMZ-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 336.48, ALogP 1.47, HBA 5, HBD 2, PSA 56.17, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccccc1Cl
InChIKey: UBHWERFNYHOEMJ-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 306.77, ALogP 3.17, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: NRWLZCHMKPJWTO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.89, ALogP 3.21, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): CCC1=NN(C(=O)C(=O)NCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIKey: OSPUDCFSUAVQAR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.33, ALogP 1.59, HBA 4, HBD 2, PSA 82, QED 0.8