lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(S)nnc1CCC(O)COCCC
InChIKey: NZCVTPRHJFNFIN-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.39, ALogP 1.47, HBA 6, HBD 2, PSA 60.17, QED 0.41
Compound (SMILES): CC(C)C(=O)N(Cc1cc2ccccc2nc1O)C(C)C
InChIKey: HMTNMXGXXVUTTB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.38, ALogP 3.33, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): Cc1nc2c(ccc3c([N+](=O)[O-])cccc32)c(C)c1C
InChIKey: LZXHAAAQEFCVIP-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 266.3, ALogP 4.22, HBA 3, HBD 0, PSA 56.03, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2C)c2ccccc2)cc1
InChIKey: HWFVHZCQEAUGJY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.51, ALogP 4.42, HBA 4, HBD 1, PSA 84.83, QED 0.36
Compound (SMILES): O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1ccc(Cl)cc1Cl
InChIKey: JNLJIKYEDOPSIG-DUXPYHPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  49120 nM (pChEMBL 4.309000015258789)
Descriptors: MW 328.11, ALogP 3.27, HBA 6, HBD 2, PSA 109.38, QED 0.66
Compound (SMILES): CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: IDLIJQURDXPGEX-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.59, ALogP 2.34, HBA 7, HBD 1, PSA 95.5, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(OCCN(CC)CC)c(Br)ccc12
InChIKey: CSQPRVLHHWJZIO-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 457.39, ALogP 4.52, HBA 6, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCc1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: WDAXYCIUISOYEY-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 264.38, ALogP 3.13, HBA 4, HBD 2, PSA 50.17, QED 0.51
Compound (SMILES): O=C(CCCn1c(=O)oc2ccccc21)Nc1cccnc1
InChIKey: YGAIRODECGYMAR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.31, ALogP 2.41, HBA 5, HBD 1, PSA 77.13, QED 0.78
Compound (SMILES): CC(=O)OCCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-]
InChIKey: IGDPIHXBNIIOQH-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.85, ALogP 4.3, HBA 9, HBD 1, PSA 120.39, QED 0.24
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: SMHBLCFXCWISPZ-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 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)o1
InChIKey: UONRGSZCFMHAPW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.52, ALogP 3.22, HBA 6, HBD 0, PSA 80.06, QED 0.59
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)c2ccccc2)c1-c1ccccc1
InChIKey: JOCODXTYJXXHSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 375.48, ALogP 5.15, HBA 5, HBD 1, PSA 76.68, QED 0.63
Compound (SMILES): Cc1cc(Cl)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: PRGGACHEOBJRGI-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 307.74, ALogP 1.99, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1cc(C)c(C#N)c(SCSCc2ccccc2)n1
InChIKey: XLSKHWRCANGILR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.45, ALogP 4.55, HBA 4, HBD 0, PSA 36.68, QED 0.46
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1
InChIKey: QIFRLAMDUQQWQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.32, ALogP 3.07, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CN=C(S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZFEUUJJLPYBRMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.48, ALogP 2.06, HBA 3, HBD 1, PSA 52.98, QED 0.51
Compound (SMILES): CNC(=O)c1cc2ncc(C(F)(F)F)cc2s1
InChIKey: DOIROWCMMQCOMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.24, ALogP 2.67, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1cc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc(OC)c1
InChIKey: JEKSJXRXDAOGRT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.36, ALogP 1.95, HBA 10, HBD 1, PSA 136.85, QED 0.28
Compound (SMILES): Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccn4)cs3)cc2)nc(OC)n1
InChIKey: XHTQGDZOUMZVRK-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 3632 nM (pChEMBL 5.440000057220459)
Descriptors: MW 470.54, ALogP 3.56, HBA 10, HBD 2, PSA 128.22, QED 0.4
Compound (SMILES): CCCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: URPXLIYWEDRFMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.45, ALogP 2.76, HBA 6, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1CSc1ncccc1C(=O)O
InChIKey: RLXLTUONYCYRTF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 289.31, ALogP 2.77, HBA 4, HBD 2, PSA 87.49, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)N1CCn2c1nc1ccccc12
InChIKey: AKQNCGXBAKRRJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.09, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: UQPJPMNXHOLSNM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.43, ALogP 4, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: GDINKCYLRQLCFR-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 330.34, ALogP 3.47, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: HYMRQKDFQORIBA-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 354.36, ALogP 2.44, HBA 7, HBD 3, PSA 104.82, QED 0.62
Compound (SMILES): CCOC(=O)NC(N=C(S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIKey: LHIBRKRMOGENOQ-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 400.72, ALogP 3.84, HBA 4, HBD 3, PSA 71.95, QED 0.3
Compound (SMILES): NC(=S)Cc1ccccc1Cl
InChIKey: GNGSSBBHSWKFCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 185.68, ALogP 2.17, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)NCc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: SNZDBHHRRQKTDU-HFZDXXHNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462.55, ALogP 4.12, HBA 6, HBD 2, PSA 89.79, QED 0.47
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1OC
InChIKey: AFCAJMGVUCYKBX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: SHWFWFLYUCGCDD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 2.88, HBA 3, HBD 0, PSA 49.85, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c(C)c1
InChIKey: KGAKDPHZVCFPJM-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 349.39, ALogP 3.63, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): COc1ccc2nc3c(O)n4c(nc-3c2c1)SCCC4
InChIKey: VXMNKSHHJUNWGH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 287.34, ALogP 2.75, HBA 6, HBD 1, PSA 60.17, QED 0.7
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(OC(F)F)c1
InChIKey: GURHIQZMCRIQBI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.3, ALogP 2.74, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1
InChIKey: VWSSSRVDHXKCQY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.75, ALogP 3.24, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COCC(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: UXIDOUQQPUXGFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.67, ALogP 1.38, HBA 6, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): CC1CCCC(C)N1S(=O)(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIKey: MAPGULUJVXKINW-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 468.58, ALogP 3.38, HBA 6, HBD 1, PSA 101.37, QED 0.6
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)c(C)c3)c(S)n2)cc1OC
InChIKey: CYEJFWAHOFLMCU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.45, ALogP 4.46, HBA 5, HBD 1, PSA 36.28, QED 0.71
Compound (SMILES): CCC(=O)NNc1nc2c(C)c(C)ccc2s1
InChIKey: DQNRVEZJSBSRLK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.34, ALogP 2.77, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)c2ccccc2)cc1
InChIKey: OPJZSCVETVXVRV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.5, ALogP 4.9, HBA 6, HBD 0, PSA 61.19, QED 0.3
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: DWZCIXMZDXFZQE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 419.52, ALogP 1.98, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccccc1F
InChIKey: ZKDDYWCKXNXNKU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.44, ALogP 3.8, HBA 6, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AAQUJHWVQUSHRF-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.5, ALogP 4.45, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)sc3nc12
InChIKey: VGVAYMXXMJXCIW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 3.28, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: BXKLJWQTRSWPOD-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 449.17, ALogP 4.82, HBA 4, HBD 2, PSA 50.72, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)n[nH]c1N
InChIKey: WPZITEXDAIWCGF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.28, ALogP 1.84, HBA 5, HBD 2, PSA 90.23, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)OC1(C)CC(=O)Nc1ccccc1
InChIKey: CSXRNCUIHMUVFT-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 416.28, ALogP 3.73, HBA 4, HBD 1, PSA 71, QED 0.83
Compound (SMILES): COc1ccc(CCCc2nnc(S)o2)cc1
InChIKey: JDQLGVUTWWFGPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 2.54, HBA 5, HBD 1, PSA 48.15, QED 0.83
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: RDEGIHWYUAEYNB-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.34, ALogP 5.29, HBA 2, HBD 0, PSA 18.04, QED 0.4
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIKey: QLQVYFAHLAKYKY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.53, ALogP 3.91, HBA 4, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@]4(C)CC[C@@H]32)C1
InChIKey: BXVQIEJJUANJMC-HHNQPZQHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.58, ALogP 6.54, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cn4c(C)csc4n3)cc2)cc1
InChIKey: RXGQRZKLQZOKAP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.5, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1cc(Nc2cccc(O)c2)c2cccc(Br)c2n1
InChIKey: SMTLSCOUJJWHHW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.2, ALogP 4.75, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1
InChIKey: HPKOCOHRJPOCLD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COC(=O)C1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIKey: GUHLXRFTXBPCEZ-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 384.5, ALogP 3.66, HBA 5, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: MYKOXFMSWILSCN-KRWDZBQOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 521.57, ALogP 3.55, HBA 7, HBD 4, PSA 151.51, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1cc(OC)c(OC)c(OC)c1
InChIKey: FNBFFKRDXBYZMW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.46, ALogP 2.27, HBA 10, HBD 1, PSA 119.4, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc(OC)cc2)c1
InChIKey: IHCNMEZFAQVYCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.37, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1ccc(C)o1
InChIKey: UTNWIFITBMKSGE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.52, ALogP 3.67, HBA 7, HBD 1, PSA 92.45, QED 0.58
Compound (SMILES): COc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1
InChIKey: JTPRZHDOIHTZCW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 89724.9 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.41, ALogP 2.52, HBA 5, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): CN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: UAWCQVLPCJBTKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.44, ALogP 3.69, HBA 4, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)Cc2ccccc2)n1
InChIKey: JYONDCBVWQEERX-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.38, ALogP 1.14, HBA 6, HBD 2, PSA 84.73, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1
InChIKey: CKNIIOAKIHAOKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CC1=NN(c2nc(C)cc(C)n2)C(=O)C1CCC(C)C
InChIKey: DRHYFFWNIXHTAG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.37, ALogP 2.87, HBA 4, HBD 0, PSA 58.45, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccs3)nn2C1c1cccnc1
InChIKey: LMSAXKVRDCLBAU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.52, ALogP 4.34, HBA 8, HBD 2, PSA 93.96, QED 0.48
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccco1
InChIKey: QBCYPAZXIYXZHM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.31, ALogP 3.48, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1F
InChIKey: MEQXDPCAAUONLL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 524.59, ALogP 4.93, HBA 6, HBD 2, PSA 113.77, QED 0.37
Compound (SMILES): CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)c(OCC)c1
InChIKey: YEUKBJDOHYJVCT-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 483.57, ALogP 5.72, HBA 5, HBD 2, PSA 87.68, QED 0.32
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCCc1sc2nc(-c3ccc(F)cc3)nn2c1C
InChIKey: FPZIQVORYZVSDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.52, ALogP 3.57, HBA 7, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: BASIMYUONZEVGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.27, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): NN=C(S)NC1CC2CC1C1C=CCC21
InChIKey: HUHDKKPZGINFRA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 223.34, ALogP 1.34, HBA 2, HBD 3, PSA 50.41, QED 0.16
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1cc(Cl)ccc1N(Cc1ccccc1F)S2(=O)=O)Nc1cccc(C(F)(F)F)c1
InChIKey: WUGGHLSGNKWZBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 609.03, ALogP 6.39, HBA 6, HBD 1, PSA 92.26, QED 0.15
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIKey: HERNAOCPNXVNEM-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 497.62, ALogP 4.79, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1
InChIKey: KVQXYBYMDYOIDY-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.48, ALogP 2.88, HBA 6, HBD 0, PSA 87.23, QED 0.55
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: AKGUENMWHJKLQR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.46, ALogP 2.67, HBA 6, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: CTAAADFWKIBZAK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 512.47, ALogP 2.69, HBA 5, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): COc1cccc(-c2[nH]c(C(=O)NCCCN3CCOCC3)cc3c4ccccc4nc2-3)c1
InChIKey: KSIIEFJRZNSMGQ-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 444.54, ALogP 3.8, HBA 5, HBD 2, PSA 79.48, QED 0.42
Compound (SMILES): O=C(CCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1
InChIKey: PXMBLQIJSHUXBK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.42, ALogP 1.86, HBA 4, HBD 6, PSA 140.46, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1OC
InChIKey: RGNHGRYAOQVMQZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.53, ALogP 2.74, HBA 9, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1
InChIKey: WGRQKYXOYJMLBW-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 503.57, ALogP 4.51, HBA 8, HBD 2, PSA 112.76, QED 0.37
Compound (SMILES): O=C(c1cc(O)nc2ccc(Br)cc12)N1CCC2(CC1)OCCO2
InChIKey: RMYWIFBVKKWIIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.24, ALogP 2.68, HBA 5, HBD 1, PSA 71.89, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(C2CCCC2)C(C)C(=O)NC2CCCCC2)cc1
InChIKey: HOOKKBKJFAPFCK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.66, ALogP 3.29, HBA 4, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: ZYOSIJYJVOECMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.36, ALogP 3.05, HBA 5, HBD 2, PSA 62.98, QED 0.78
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc21)C(=O)Nc1ccccc1F
InChIKey: LLZVENLPYFVUAW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.45, ALogP 3.08, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: PDOHGSITFBKCRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.24, ALogP 4.14, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): COc1ccccc1CNCC(c1ccccc1)c1ccccc1
InChIKey: CCSNBFBXWPTYQY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.43, ALogP 4.62, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: JOZZIKKZNPBDGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.35, ALogP 3.33, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIKey: XEQSKNBZDZREHX-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 394.38, ALogP 3.64, HBA 7, HBD 2, PSA 114.82, QED 0.61