lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2ccccc2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1
InChIKey: HCKFPALGXKOOBK-STIMILSPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.58, ALogP 3.56, HBA 6, HBD 2, PSA 93.06, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BMRWHWTVMZTRET-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 364.38, ALogP 2.2, HBA 6, HBD 0, PSA 106.82, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1Cl
InChIKey: RUYLLQRMQPVKKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.85, ALogP 3.25, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): O=C(COc1ccccc1/C=C1\SC(=O)NC1=O)Nc1ccc(F)cc1
InChIKey: OREVLWPOWURGMU-DHDCSXOGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.38, ALogP 3.17, HBA 5, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1OC
InChIKey: JQJLOLACADOSDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.53, ALogP 3.93, HBA 8, HBD 3, PSA 114.47, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1
InChIKey: LWFRPABFRKFROJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIKey: GBJMHUMGDUPBMW-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 339.4, ALogP 2.74, HBA 5, HBD 2, PSA 76.38, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccccc4OC)C3)CC2)cc1
InChIKey: HCGICLNCFVUDNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.54, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): C[C@H](CN(C)C)C(O)(c1ccccc1)c1ccccc1
InChIKey: IFCVOBDIZQICIA-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.39, ALogP 3.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c1
InChIKey: FGQUWHWZYOSRBY-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 493.72, ALogP 2.01, HBA 7, HBD 2, PSA 131.78, QED 0.56
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(C(C)C)C(=O)C2C)CN1
InChIKey: LDQHNYKXZDBWKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.44, ALogP 2.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
InChIKey: VJRYONUPMBGCMG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.95, ALogP 4.25, HBA 8, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: JQWXDXLTSYRYHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.41, ALogP 3.17, HBA 6, HBD 1, PSA 73.17, QED 0.82
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C
InChIKey: WNWWOZQPQDOSSJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.54, ALogP 5.32, HBA 5, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2nc1N1CCCCC1
InChIKey: JWHAIYMPIRVVED-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.55, ALogP 4.67, HBA 6, HBD 1, PSA 67.35, QED 0.58
Compound (SMILES): CC(=O)N1CSCC1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: WUPHFGMBWFPNLC-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 406.51, ALogP -0.12, HBA 8, HBD 0, PSA 82.11, QED 0.69
Compound (SMILES): CC12CCC(C(=O)N(NC(=O)c3cccnc3)C1=O)C2(C)C
InChIKey: RSDPGTHOPJSDHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.35, ALogP 1.54, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1
InChIKey: NSZVMBXUWNEOLW-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 297.36, ALogP 3.29, HBA 3, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)CCc3cnn(C)c3)C2)c1
InChIKey: OLEOXKOJHPTLGN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.49, ALogP 3.26, HBA 5, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): CCC1CCCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UMRFWQPCLPWDMJ-LOACHALJSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 304.39, ALogP 2.66, HBA 2, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccs1
InChIKey: JNFWHHDYBSBYJJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.37, ALogP 3.34, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)o1
InChIKey: PDXDDOYYKNFNDC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 242.69, ALogP 2.59, HBA 5, HBD 1, PSA 48.15, QED 0.84
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIKey: LBTRDZPKEWBWFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.61, ALogP 4.03, HBA 6, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1
InChIKey: IMOHJBZOUCHWQG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.36, ALogP 4.95, HBA 4, HBD 0, PSA 52.33, QED 0.5
Compound (SMILES): O=C(Nc1ccon1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: GMROWGUIVLEKNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.32, ALogP 2.83, HBA 6, HBD 1, PSA 101.51, QED 0.69
Compound (SMILES): Cc1ccccc1Nc1scc(-c2ccc(Br)cc2)[n+]1-c1ccccc1C.[Br-]
InChIKey: IZVHCQYQTDCOHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.4, ALogP 6.81, HBA 2, HBD 1, PSA 15.91, QED 0.35
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
InChIKey: FWRZWEWMQDREPN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 4715.53 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.55, ALogP 3.47, HBA 4, HBD 2, PSA 103.78, QED 0.73
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIKey: VGADILUQHBTDHB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.51, ALogP 2.07, HBA 8, HBD 0, PSA 108.44, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2ccc3c(C)cc(C)nc3n2)CC1
InChIKey: USYDQJCHUBCODT-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.55, ALogP 3.7, HBA 6, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCOCC1
InChIKey: ZABMJBWARCLXNA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 326.18, ALogP 3.73, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: PFXVPQCNGGTFIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.32, ALogP 3.01, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UJQNBLSPRDIGBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 4.8, HBA 7, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccccc2)cc1
InChIKey: DQAMXDXAACEOAH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.39, ALogP 4.83, HBA 4, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1
InChIKey: QLZSOZMWFPKJDM-FQEVSTJZSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.53, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): Cc1cc(C)n(CC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1
InChIKey: VCIBGWOMCVFNIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.04, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc5c(c4)OCO5)c3C)nc2C)cc1
InChIKey: OYQUXNFSZLGNPN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.59, ALogP 5.39, HBA 7, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIKey: XEHVDWYRULRKDQ-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 355.76, ALogP 1.87, HBA 5, HBD 2, PSA 118.41, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)C)on2)c(OC)c1
InChIKey: LXQCUETZOSFEKK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.32, ALogP 3.07, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4ccc(C)cc34)cc2c1
InChIKey: MJTUYGZBAOLHLI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 3.87, HBA 4, HBD 2, PSA 84.33, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cccc(C)c3)c2c1
InChIKey: CPFQJVDPRUSKDE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.49, ALogP 4.73, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(S)=Nc2ccccc2C)cc1
InChIKey: JJMNFUSJTJKSMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.58, ALogP 5.31, HBA 3, HBD 2, PSA 62.13, QED 0.36
Compound (SMILES): COc1ccc(C2=CC(=O)C=CC2=O)cc1
InChIKey: LMZUGHSRDZORTH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.22, ALogP 1.79, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: BRIIAJUUYKBFES-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 482.4, ALogP 3.1, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccccc2Br)cc1
InChIKey: DLRCATZRDLOBCM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.28, ALogP 3.56, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Cc1nc(C)c(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C(=O)NN
InChIKey: FDAOSSGFYITYTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.44, ALogP 3.32, HBA 6, HBD 2, PSA 106.93, QED 0.42
Compound (SMILES): Cc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl
InChIKey: AYKRBHXROXLXNS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.74, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: PQPVBXCOPBPDTC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.64, ALogP 4.25, HBA 3, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1C
InChIKey: AKNSRWZPYDBAPR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.39, ALogP 1.29, HBA 4, HBD 2, PSA 95.16, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(-n2cccc2)ccc1N1CCOCC1
InChIKey: GBGMZYWREDNOEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.29, ALogP 2.22, HBA 5, HBD 0, PSA 60.54, QED 0.64
Compound (SMILES): COC(=O)c1ccc([C@@H]2Nc3c(OC)ccc(C)c3[C@@H]3C=CC[C@@H]32)cc1
InChIKey: XNBLUTHRXBHSOM-UWVAXJGDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.43, ALogP 4.62, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Clc1ccccc1Cc1noc(CN2CCCCC2CCc2ccccn2)n1
InChIKey: BBGMVTDKNUNVNS-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 396.92, ALogP 4.7, HBA 5, HBD 0, PSA 55.05, QED 0.58
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIKey: RGTHRIQKQXWIHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.54, ALogP 4.31, HBA 5, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIKey: PEQKEIKGLXDSEH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.2, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIKey: YWRKKJFKCOZHOS-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 329.31, ALogP 3.24, HBA 6, HBD 0, PSA 87.9, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: OYRGQVJWNPHYIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 4.87, HBA 7, HBD 1, PSA 83.09, QED 0.5
Compound (SMILES): CCCc1ccc(-c2cc(N)[nH]n2)cc1
InChIKey: ZKXPZJHRBDVHIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 201.27, ALogP 2.61, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): CCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]2[C@@H](C)C(=O)N21
InChIKey: WSQCMRWWLZMZSJ-IMSYWVGJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.27, ALogP 1.17, HBA 3, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1
InChIKey: TUZCWLABMZAJAX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.02, ALogP 4.58, HBA 7, HBD 1, PSA 73.22, QED 0.29
Compound (SMILES): O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: JAHLPFOONHWROT-WMLDXEAASA-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 346.4, ALogP 3.26, HBA 5, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): CCOP(=O)(c1ccccc1)C1(C#N)CCCC1
InChIKey: NWYJXQAHCZOOCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.28, ALogP 3.46, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): CNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: VUUAHAUGSVIGDV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.28, ALogP 2.28, HBA 3, HBD 1, PSA 51.1, QED 0.95
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: VPWMPILHGDEIAR-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 426.46, ALogP 2.18, HBA 9, HBD 2, PSA 120.26, QED 0.6
Compound (SMILES): Fc1cccc(F)c1CSc1nc2ccccc2[nH]1
InChIKey: IXJUKRIVTAHBEU-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 276.31, ALogP 4.13, HBA 2, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: FIDHXCNUXOKRAG-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 366.44, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-]
InChIKey: VGDWKYIHTBOPOS-ZHACJKMWSA-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 394.38, ALogP 2.57, HBA 6, HBD 2, PSA 120.98, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: USJGTTUSPFXJPT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.57, ALogP 2.21, HBA 6, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1
InChIKey: QJWNJQBXAYHSQB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.56, ALogP 5.11, HBA 7, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)OC1CCCCC1
InChIKey: KAQJGNXNYWIYGY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 2.05, HBA 8, HBD 0, PSA 82.37, QED 0.74
Compound (SMILES): Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: BSNOAVRQIZVLSD-MHWRWJLKSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.42, ALogP 2.23, HBA 7, HBD 1, PSA 127.42, QED 0.36
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(O)cc2)n1
InChIKey: ZMXAKACKYKVMGO-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 252.27, ALogP 3.42, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCCN(CC(=O)NC2CCc3ccccc3C2)C1=O.O=CO
InChIKey: CHCNKPVVWBGBJJ-DUIJNNLQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 0.38, HBA 4, HBD 3, PSA 90.54, QED 0.66
Compound (SMILES): COc1ccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1.Cl
InChIKey: BUPCTRCSCUJZMH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.38, ALogP 4.88, HBA 6, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2nncc-2c1O
InChIKey: RWVCXNQCJFHELT-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.45, ALogP 3.35, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)CCc2ccccc2)c1C
InChIKey: DPSQHINOXUTXLD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCc1nn2c(C)c(-c3ccccc3)nc2s1
InChIKey: WTZJRPNVJPTTEA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.36, ALogP 3.72, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)c(C)c1
InChIKey: BGKZZCDDTVBTKV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.48, ALogP 5.97, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCC2COc3ccccc3O2)C1=O
InChIKey: VJSOEYQWFMCAJJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 396.44, ALogP 2.46, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1
InChIKey: MSKDRZZSNKHSET-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1020 nM (pChEMBL 5.991000175476074)
Descriptors: MW 327.34, ALogP 1.91, HBA 7, HBD 0, PSA 92.47, QED 0.48
Compound (SMILES): Cc1c(Br)cccc1NC(=O)c1sccc1-n1cccc1
InChIKey: JDJVFBUWGDUOPP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.26, ALogP 4.86, HBA 3, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccc(Cl)cc1
InChIKey: IOYYOKLOXSRHSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.84, ALogP 4.46, HBA 3, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(CC(C)C)on2)c1C
InChIKey: ZUGARXOLSGPQIJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.47, ALogP 4.3, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): COc1cc(O)c(C(CCN2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: DWSRMWUPMULWMS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 398.55, ALogP 4.48, HBA 5, HBD 1, PSA 45.17, QED 0.71
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N2CC(C)Oc3ccc(Cl)cc32)cc1
InChIKey: AZGYOCLQGDCOND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.85, ALogP 4.27, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIKey: MRLAXPMWGXNZPU-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 309.41, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1c(C)c2ccc(OS(C)(=O)=O)c(C)c2oc1=O
InChIKey: YTZJTUHPILQHAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.32, ALogP 2.06, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: DASBZPWRFJFGMQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.36, ALogP 3.63, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): C[C@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)N1CCOCC1
InChIKey: RUSXYSPNUUXXDR-LPHOPBHVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3nc2s1
InChIKey: CJAQBEKMNZUKIH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.99, ALogP 5.19, HBA 7, HBD 2, PSA 88.39, QED 0.34
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: YODJPJHMTQNTDA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.35, ALogP 4.06, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1
InChIKey: OAHIQOUIISFEBE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.19, ALogP 2.34, HBA 5, HBD 3, PSA 108.64, QED 0.45
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)n1
InChIKey: OEJSGWNYBKFOOU-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 358.49, ALogP 4.25, HBA 6, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIKey: BJQURAOZRNMINJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.29, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: SVNQRJWXQYPOCL-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 339.83, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.74