lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: CBVFPRUULJLOTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.86, ALogP 3.4, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): c1cc(Nc2cccc3nccnc23)c2nccnc2c1
InChIKey: MKQHDMUULHTBSD-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 273.3, ALogP 3.32, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIKey: HARPHMZKAHBTIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.49, ALogP 3.6, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: UQXVOEGUDODMGS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.61, ALogP 2.43, HBA 11, HBD 1, PSA 127.03, QED 0.26
Compound (SMILES): CN(CC(O)CN1CCOCC1)S(=O)(=O)[O-].[Na+]
InChIKey: IVAMYUGJVMCQGI-UHFFFAOYSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.31, ALogP -1.59, HBA 5, HBD 2, PSA 90.31, QED 0.58
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(Cl)cc1Cl
InChIKey: BYVWRUPWZYBGOZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.2, ALogP 2.91, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2[nH]c(O)nc2c1
InChIKey: DFAVZJUEYDUALH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.28, ALogP 2.34, HBA 5, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: INZOSWYWSFMVLC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.38, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1ccccc1OCCN1CSC(=S)N(C)C1
InChIKey: OEXXRKSNZNGLHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.43, ALogP 2.25, HBA 5, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): C=CCN(CC=C)CCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIKey: FZFMNZKFVIPVLA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.39, ALogP 3.45, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=C2/Sc3ccccc3C2=O)c1
InChIKey: KMVGJYZITLCUSP-MHWRWJLKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.36, ALogP 4.03, HBA 4, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: ISRZOAVOMUSRGB-VPUSJEBWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.63, ALogP 4.33, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): O=CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1
InChIKey: LYRRGACEFJSTFC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.77, ALogP 0.5, HBA 4, HBD 1, PSA 94.99, QED 0.81
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O
InChIKey: KYBLGZBTAKZVBJ-JXAWBTAJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 2.89, HBA 6, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Cc1ccc2nc(C)c(CN(C)C3CCN(C)CC3)c(O)c2c1
InChIKey: CUFBDKMQJLTYDI-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 313.45, ALogP 3.08, HBA 4, HBD 1, PSA 39.6, QED 0.95
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: SNDVZZXZHLCDEQ-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 430.53, ALogP 3.12, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCCCN4CCOCC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: BIHFUOLREKBUEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.57, ALogP 2.75, HBA 6, HBD 1, PSA 80.64, QED 0.68
Compound (SMILES): CCOc1cc(C2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OCC
InChIKey: ZICZTLFBKFRORI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.23, ALogP 2.84, HBA 5, HBD 1, PSA 90.7, QED 0.6
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12
InChIKey: HYDDZWIOIGHNIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.49, ALogP 4.43, HBA 6, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1
InChIKey: NRNKBJOVIKWWCY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.48, ALogP 2.34, HBA 7, HBD 1, PSA 99.1, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC(C)C)cc1
InChIKey: PBWXEARLSDEMHR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 0.85, HBA 6, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1
InChIKey: OECJEOMPNBCNTP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.42, ALogP 1.38, HBA 6, HBD 4, PSA 136.93, QED 0.48
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: ULCSNUROIAXSPI-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 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccncc1
InChIKey: VZJHWKMEIBCVOD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.85, ALogP 4.13, HBA 3, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): COc1ccccc1CNc1nc2nc(C)c(C)c(O)n2n1
InChIKey: JVTNXTPMAYXOIA-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 = 4739.9 nM (pChEMBL 5.320000171661377)
Descriptors: MW 299.33, ALogP 2.07, HBA 7, HBD 2, PSA 84.57, QED 0.77
Compound (SMILES): CCOc1c(Cl)cc(CNCc2ccncc2)cc1OC.Cl
InChIKey: JCLDOBGFWWINRX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.79, ALogP 3.43, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccnc4)cc3C2=O)c(C)c1
InChIKey: XKUXTJXQGBQVHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.4, ALogP 3.75, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCc1ccc(-c2cn(C3CCCCC3)c(S)n2)cc1
InChIKey: KRFFJZRJIICYEP-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 286.44, ALogP 4.91, HBA 3, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3Br)n2)n1
InChIKey: WCQDZPAUTWNXRU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.2, ALogP 3.38, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: WNOGKGIPTLYHBB-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 381.43, ALogP 2.01, HBA 6, HBD 0, PSA 65.7, QED 0.65
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)c(C)c2O)c1Oc1ccccc1
InChIKey: OLDOPIUASGGWJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.51, ALogP 5.96, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): CCn1nc(C)c(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C
InChIKey: GMARWEYPXYMVMS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.54, ALogP 4.4, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1
InChIKey: CVQOAPHKFXRXIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 1.72, HBA 4, HBD 3, PSA 93.03, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1OC
InChIKey: PFINZLDAEJAZAZ-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 336.35, ALogP 3.24, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc(F)cc2)c(C)c1Br
InChIKey: HKRIRQZBPUMRDO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.3, ALogP 3.22, HBA 4, HBD 3, PSA 71.31, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIKey: JHUQYFDTVJOVGM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.51, ALogP 5.07, HBA 6, HBD 0, PSA 70.42, QED 0.39
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: HSKMWGCLXVVBST-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 446.98, ALogP 3.84, HBA 7, HBD 1, PSA 77.1, QED 0.66
Compound (SMILES): O=C(CSCc1ccccn1)Nc1ccccc1
InChIKey: YTAYNQHQGORWCD-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 258.35, ALogP 2.95, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1
InChIKey: OWKSOKDNEAJABR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.52, ALogP 2.69, HBA 4, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)cc1
InChIKey: ZXYMHQUTGZUOEX-SFHVURJKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.49, ALogP 1.6, HBA 8, HBD 1, PSA 120.25, QED 0.57
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)CCc2ccccc2)c1
InChIKey: JDMPYCBXEXGJCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.37, ALogP 1.85, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)N(C)C)c1C
InChIKey: GULOKEONKKIFCL-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 434.47, ALogP 2.44, HBA 8, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): Cc1nnc(N2CCCC(C(=O)NCc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12
InChIKey: QBVHJBITMIZXFE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.54, ALogP 4.1, HBA 6, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FSUKCLQTJMASRG-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 378.43, ALogP 2.63, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CN(C)c1cc[n+](/C(C([S-])=NCc2ccco2)=C(/O)c2ccc(Cl)cc2)cc1
InChIKey: PDNXZPAAYCFCPQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.93, ALogP 4.32, HBA 5, HBD 1, PSA 52.85, QED 0.21
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VGNXGVYZBKIXFC-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 424.86, ALogP 2.34, HBA 6, HBD 1, PSA 94.17, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\Cl)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: WKDUXYWAOZKZJW-LTGZKZEYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.83, ALogP 4.78, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1
InChIKey: MIRTYCBHRCDTEA-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 282.3, ALogP 2.9, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: RVHDOHUYDOETIA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.47, ALogP 2.25, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIKey: MDOUKSVIONBDFZ-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 460.58, ALogP 6.2, HBA 5, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: VLIGMCOUEHGUDA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.51, ALogP 4.09, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)c2cncc(Br)c2)ccc1Br
InChIKey: HKKZRGJKOUMIID-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.03, ALogP 3.56, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2
InChIKey: JLOGBSQDOAVCMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.51, ALogP 1.91, HBA 8, HBD 0, PSA 72.72, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1
InChIKey: VKAXXZDHWXEUQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.35, ALogP 2.39, HBA 5, HBD 3, PSA 122.6, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cnc(Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: NJFOBLXUYRGYLS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.24, ALogP 5.42, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCCCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1
InChIKey: DYPVSPFEZVHKNK-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 405.5, ALogP 3.64, HBA 6, HBD 1, PSA 93.94, QED 0.38
Compound (SMILES): O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: LUGLSYBORUHRKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.49, ALogP 1.27, HBA 6, HBD 0, PSA 93.22, QED 0.68
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc(C)cc3)cnc2s1
InChIKey: PUISCQGRWDCBNR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.36, ALogP 3.32, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1ccc(O)c(CN2CCN(CCCc3ccccc3)C(CCO)C2)c1
InChIKey: HQVPQNFWKWUNCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.52, ALogP 2.9, HBA 5, HBD 2, PSA 56.17, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCCCCC4)cc(C)nc23)cc1OC
InChIKey: LQIKIIQCRJZOJL-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 380.49, ALogP 4.41, HBA 6, HBD 0, PSA 51.89, QED 0.67
Compound (SMILES): CC(=O)C(Cc1cnc(Cl)s1)(Cc1cnc(Cl)s1)C(C)=O
InChIKey: TUOJTSZNNZGPEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.29, ALogP 3.86, HBA 6, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ACEQBHFVHBMCFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.19, ALogP 2.79, HBA 7, HBD 1, PSA 108.52, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc(C)cc2N)c1
InChIKey: HRJSLUPAMXKPPM-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 187.25, ALogP 2.07, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1O
InChIKey: NEOJZLOWWQGSAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.29, ALogP 1.62, HBA 4, HBD 3, PSA 87.66, QED 0.78
Compound (SMILES): NC(=O)CC1(CC(=O)O)CCCCC1
InChIKey: QJGSJXLCJRXTRY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.25, ALogP 1.29, HBA 2, HBD 2, PSA 80.39, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2Br)c1
InChIKey: DJFQYISPLZSTEF-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 459.34, ALogP 3.64, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c2c1-c1ccc(Cl)cc1
InChIKey: WAROXVZRCABAQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 517.99, ALogP 6, HBA 8, HBD 0, PSA 91.15, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1
InChIKey: CDCXMGYOUSISGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.39, ALogP 2.26, HBA 4, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CCc1c(C)nc2nnc(NC(=O)C(F)(F)F)n2c1O
InChIKey: FOFNUFVYHZWDSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.22, ALogP 1.2, HBA 6, HBD 2, PSA 92.41, QED 0.87
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2nccn2CC)CC1
InChIKey: MXOCSLRZRATQJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.93, ALogP 3.94, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccccc3)C2=O)cc1
InChIKey: WAJHSSMCJJXXER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
InChIKey: WNSJIRUMXHCWMC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.44, ALogP 2.3, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(S)=Nc2ccc(Br)cc2)cc1
InChIKey: KACOOXAFZOFOBC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.27, ALogP 4.44, HBA 2, HBD 3, PSA 53.49, QED 0.43
Compound (SMILES): CN(C)c1ccc(CN2CCCCCC2)cc1
InChIKey: CYXAYBJLXBBWIO-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 232.37, ALogP 3.13, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)ccc1F
InChIKey: MQTOOYACLKMCDR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c(OC)c1
InChIKey: DICVPQIQLUJRQF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.44, ALogP 1.17, HBA 10, HBD 3, PSA 151.85, QED 0.46
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: WJGRSDARLVNQGH-NTCAYCPXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 379.38, ALogP 0.52, HBA 6, HBD 3, PSA 120.5, QED 0.38
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: SSLTXXSBQXTTMG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.32, ALogP 1.11, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COc1cc(-c2[nH]ncc2CN(C)C2CCOC2)cc(OC)c1OC
InChIKey: HLXGNMHLRYLXFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.42, ALogP 2.32, HBA 6, HBD 1, PSA 68.84, QED 0.83
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CSc2ccc(C)cc2)cc1OC
InChIKey: MKFQMMJNTOFTCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.44, ALogP 3.18, HBA 6, HBD 2, PSA 80.64, QED 0.36
Compound (SMILES): CN1C(=O)C(=C2CCCCCC2)SC1=S
InChIKey: RDGHECXJZKGVOA-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 241.38, ALogP 3.08, HBA 3, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2cccc(C(C)=O)c2)C1
InChIKey: KYQHDWBVZXYREI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.5, ALogP 4.28, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Cc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O
InChIKey: DBBCUZMOZPPULH-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 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCNc1nc(-c2cc(C)n(Cc3ccco3)c2C)cs1
InChIKey: GINFUDBXTPVGLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.42, ALogP 4.3, HBA 5, HBD 1, PSA 42.99, QED 0.76
Compound (SMILES): COCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: ZFYXOZDEQFULRO-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 453.54, ALogP 3.37, HBA 6, HBD 1, PSA 89.99, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1cccs1
InChIKey: KIJDHHHUYGJFAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 3.42, HBA 5, HBD 1, PSA 78.19, QED 0.63
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)OC(C(=O)NCCc1ccccc1)c1cccnc1
InChIKey: NEUZRKZJAJBRKW-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 461.54, ALogP 3.53, HBA 6, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1
InChIKey: PWICDKHAJYAOTE-NRFANRHFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 2.04, HBA 4, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3ccccc32)c1
InChIKey: PYBPYWDWNADOLD-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 335.36, ALogP 3.17, HBA 5, HBD 1, PSA 76.28, QED 0.78
Compound (SMILES): CCOC(=O)CN1NC2(CCCC(C)C2)N=C1S
InChIKey: IFZXYOHHFOSZLW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.39, ALogP 1.56, HBA 5, HBD 2, PSA 53.93, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O
InChIKey: CZBXCNIZJYDXHG-SOFGYWHQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): C=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccccc1
InChIKey: CHNWBLFBBQFNEI-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 448.57, ALogP 4.21, HBA 7, HBD 0, PSA 68.09, QED 0.23
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: GXQCEXOSXALNDA-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 425.47, ALogP 3.68, HBA 6, HBD 3, PSA 101.83, QED 0.52
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: KXUCLYHTALQXGI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.32, ALogP 3.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1ccc(CCC(=O)OCC(=O)c2ccc(C)cc2)cc1
InChIKey: YYWZIXGHTWUEAX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.36, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)COC(=O)CCc2nc(O)c3ccccc3n2)c1
InChIKey: XVMIUCITFQWMEJ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 376.37, ALogP 2.32, HBA 7, HBD 2, PSA 125.2, QED 0.63