lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OCCC1Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: RLWJVMPRIWVGGZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64575 nM (pChEMBL 4.190000057220459)
Descriptors: MW 358.85, ALogP 4.15, HBA 5, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C
InChIKey: NLYKJMSLWBGFEG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.27, ALogP 2.4, HBA 4, HBD 1, PSA 76.38, QED 0.87
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F
InChIKey: VSYNBQYRQXSUNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: VRDMGVKMBHCNRY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 4.81, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: VFXGBAOPKLAYLT-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 419.46, ALogP 2.49, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): COc1cccc2sc(Nc3nnc(-c4ccc(F)cc4)o3)nc12
InChIKey: TUNSTYGNRZSNSX-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 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: OJJIQVMOZAXPHT-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.35, ALogP 2.57, HBA 5, HBD 1, PSA 81.22, QED 0.55
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccccc2Br)cc1
InChIKey: VPJYHDWSWGLERV-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 397.27, ALogP 4.35, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1
InChIKey: JRNATTGYIXBRPS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.48, ALogP 4.13, HBA 7, HBD 1, PSA 84.15, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CJIYULUIIQBLAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.5, ALogP 2.44, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): CCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1
InChIKey: LUGUILBIPHXDCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.4, ALogP 2.95, HBA 7, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(OC(=O)c3ccc(F)cc3)c3c(C)oc(C)c3c(=O)c2)cc1
InChIKey: QMUJKOXVDMHENR-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 418.42, ALogP 5.44, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): Cc1sc2nc(-c3cccs3)nc(N3CCCN(C)CC3)c2c1C
InChIKey: OWDVNHZQAMPPHE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.54, ALogP 4.18, HBA 6, HBD 0, PSA 32.26, QED 0.69
Compound (SMILES): CCSc1nnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIKey: AAPNAISFQCCYES-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.48, ALogP 3.84, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3)c3ccccc3O2)cc1
InChIKey: ITGJDAWHVBNAOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.47, ALogP 5.99, HBA 4, HBD 0, PSA 66.04, QED 0.49
Compound (SMILES): CC1CC(C)CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIKey: FCMXGGAKHCOMNR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.46, ALogP 3.74, HBA 6, HBD 1, PSA 93.94, QED 0.6
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1
InChIKey: CYOWZAWBRCQIPT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 372.48, ALogP 3.18, HBA 7, HBD 2, PSA 82.17, QED 0.67
Compound (SMILES): N=c1oc2ccccc2cc1-c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: RTXZHZMHLDGENQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.82, ALogP 5.36, HBA 4, HBD 1, PSA 49.88, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2Cl)no1
InChIKey: HNTWPNKJZOAMSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.75, ALogP 4.27, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): CN(C)CCCNc1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12
InChIKey: JMOFBGHOYQUSHG-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 351.5, ALogP 4.06, HBA 5, HBD 1, PSA 45.46, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)c1
InChIKey: XZDDIIJGCWMDSQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.59, ALogP 4.29, HBA 5, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): CN1CC(c2ccccc2Cl)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12
InChIKey: OXKPSTZIEWTELD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.92, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IRSCSUYQQBSTMS-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 401.52, ALogP 3.37, HBA 8, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): O=C(O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)c3cc(O)c(O)c(O)c3)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1
InChIKey: YGVHOSGNOYKRIH-AAYPSMFASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 956.68, ALogP 0.02, HBA 26, HBD 13, PSA 447.09, QED 0.05
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2c(F)cc(F)cc2F)cc1
InChIKey: HXTOFUGBRUCIFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.73, HBA 4, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1c(OC(C)=O)ccc(/C=C/c2ccc3ccccc3n2)c1[N+](=O)[O-]
InChIKey: AVTXTXIGYBYJGB-DHZHZOJOSA-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 364.36, ALogP 4.25, HBA 6, HBD 0, PSA 91.56, QED 0.29
Compound (SMILES): CN(C)P(=O)(C(Cl)=C(N1CCCCC1)N1CCCCC1)N(C)C
InChIKey: KCANVEYUHCAMAP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91116 nM (pChEMBL 4.039999961853027)
Descriptors: MW 362.89, ALogP 3.64, HBA 3, HBD 0, PSA 30.03, QED 0.7
Compound (SMILES): Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1-c1ccccc1
InChIKey: BAJDJSODTWZFSS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 3.06, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C=CC3=O)ccc2N2CCOCC2)cc1
InChIKey: QKXCOBBZMYPLCG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.43, ALogP 2.51, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CC(C)NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UYEBRADZRZXIEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.41, ALogP 3.37, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2OCCN(CC)C2=O)cc1
InChIKey: TVUCLNYPQZOOLY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 334.37, ALogP 1.44, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: KSJIVSXKRKDIMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.32, ALogP 2.92, HBA 8, HBD 3, PSA 132.14, QED 0.47
Compound (SMILES): CCCc1n[nH]c(O)c1C(c1ccc(Br)cc1)C(C#N)C#N
InChIKey: KYSCHESGFLCCBN-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.23, ALogP 3.63, HBA 4, HBD 2, PSA 96.49, QED 0.85
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: FSIRURUDQQUJEB-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 447.48, ALogP 2.69, HBA 10, HBD 1, PSA 128.69, QED 0.44
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)N(c1ccccc1)c1ccccc1
InChIKey: BUCYMOSDYIWEIS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.45, ALogP 3.71, HBA 7, HBD 0, PSA 67.79, QED 0.69
Compound (SMILES): CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: JGLMGWYQGSKPDR-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 384.48, ALogP 3.5, HBA 5, HBD 1, PSA 71.63, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1
InChIKey: RMZWPBIXXJEQBB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.43, ALogP 3.51, HBA 7, HBD 0, PSA 89.29, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: JTXXNCZZNVMGHC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.55, HBA 7, HBD 2, PSA 101.48, QED 0.46
Compound (SMILES): CCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1
InChIKey: QXNAVMIBCPMVEE-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 434.54, ALogP 4.31, HBA 5, HBD 0, PSA 62.99, QED 0.55
Compound (SMILES): Cc1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: OXZAYLSFLAKDTK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 4088 nM (pChEMBL 5.389999866485596)
Descriptors: MW 253.26, ALogP 3.22, HBA 4, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): N#Cc1ccsc1NC(=O)CSc1ncnc2ccccc12
InChIKey: GWSPDRQXIXPBRK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.41, ALogP 3.29, HBA 6, HBD 1, PSA 78.67, QED 0.59
Compound (SMILES): CC1CCCN(c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2[N+](=O)[O-])C1
InChIKey: QSPWBDDKDUEACT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.47, ALogP 3.81, HBA 7, HBD 1, PSA 101.26, QED 0.62
Compound (SMILES): Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-]
InChIKey: GAYNZZHEYSWPDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 529.43, ALogP 3.69, HBA 9, HBD 0, PSA 114.47, QED 0.35
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)c1c(C)[nH]c2ccccc12
InChIKey: ZXPPRPGYRMWKNG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 5.84, HBA 1, HBD 2, PSA 44.47, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(CNC2CS(=O)(=O)C[C@@H]2O)cc(C(C)(C)C)c1O
InChIKey: IYIYTHBFRQYSPT-LYKKTTPLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.53, ALogP 2.23, HBA 5, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1
InChIKey: FUHHWSCOZHZWCB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.55, ALogP 3.95, HBA 6, HBD 0, PSA 82.6, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1nc(O)c2ccccc2n1)C1CCCCC1
InChIKey: KVVCHABRSZOYQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.51, ALogP 4.51, HBA 4, HBD 2, PSA 78.35, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)ccc1O
InChIKey: YRRDDGHGEHWWEL-GDNBJRDFSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14520 nM (pChEMBL 4.8379998207092285)
Descriptors: MW 422.51, ALogP 2.5, HBA 7, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1
InChIKey: ZDJYRFMZJIEMPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.47, ALogP 1.52, HBA 9, HBD 1, PSA 120.61, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCCC3)C2=O)cc1
InChIKey: TUFXUWGJIKETCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.75, ALogP 2.11, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCCCNC1C(CC)C(CCC)C(C#N)(C#N)C1(C#N)C#N
InChIKey: GVWUVVGKPXKBNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 3.27, HBA 5, HBD 1, PSA 107.19, QED 0.73
Compound (SMILES): CCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: YVULLEPDERZZNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.42, ALogP 2.68, HBA 6, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3
InChIKey: FKCYENFBFZUSDP-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 2957 nM (pChEMBL 5.53000020980835)
Descriptors: MW 290.27, ALogP 1.93, HBA 6, HBD 3, PSA 96.22, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2CCCN2CCOCC2)cc1
InChIKey: ABQIAURGKYAINF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 360.53, ALogP 3.25, HBA 6, HBD 1, PSA 43.18, QED 0.83
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2c1ccccc1
InChIKey: WYYRSVLMNFELDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.36, ALogP 5.77, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNc1cccc2ccccc12
InChIKey: BVHVTZZZXUHZIO-CYVLTUHYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 3.61, HBA 5, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12
InChIKey: XBYFNXHXLBSRSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.37, ALogP 5.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2cccc(C)n2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: BJURPVKRKZERBJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.51, ALogP 3.45, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): CCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIKey: UMHWCORTPWZKGU-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 491.66, ALogP 4.93, HBA 8, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIKey: MUDYJQGNHGRZBW-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 286.36, ALogP 2.71, HBA 2, HBD 4, PSA 65.19, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1
InChIKey: LQDXVMKNUWKNGU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCCSc1nsc(NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: VJZYFGBHINUQBU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.52, ALogP 4.81, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC
InChIKey: UFERLHCCJDUFES-YCASKEOHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.4, ALogP 6.36, HBA 4, HBD 0, PSA 51.13, QED 0.37
Compound (SMILES): CC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1
InChIKey: SHNWQKMOKLZLTN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.38, ALogP 2.71, HBA 5, HBD 1, PSA 57.59, QED 0.86
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1NC(=O)C1CCC1
InChIKey: AGOPEKPBWZFFKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 3.91, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1
InChIKey: LFXOVFVOGLUMPU-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 329.45, ALogP 4, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: DAWVEGMCMLEXJM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.46, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(C#N)c3)c2=O)cc1
InChIKey: NKHQHOXBCHVSBD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): Cc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: AYZMROZHTRVBCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.81, ALogP 3.46, HBA 5, HBD 2, PSA 59.19, QED 0.76
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1
InChIKey: QRSMKUPJAVMUSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIKey: YFICKPRRHYSSLF-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 485.57, ALogP 2.72, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: IAPQXANGZKUWPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): Oc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(O)c1
InChIKey: DKYTYUJTRQWVBQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.36, ALogP 4.37, HBA 4, HBD 3, PSA 69.14, QED 0.51
Compound (SMILES): Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O
InChIKey: GQFGHCRXPLROOF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc3nc(C)cc(C)c3c(N)c2c1
InChIKey: ZNPSDSMZKLWRLO-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 = 891250.9 nM (pChEMBL 3.049999952316284)
Descriptors: MW 251.33, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC
InChIKey: VATMBSQRXUONHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 2.06, HBA 7, HBD 0, PSA 77.14, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c(SCCCCOc3ccccc3)nc2c1
InChIKey: YYNXQNXJTSUCCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.44, ALogP 4.82, HBA 3, HBD 1, PSA 37.91, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIKey: MQJNUABGJUASJP-PTNGSMBKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 2.94, HBA 4, HBD 1, PSA 75.6, QED 0.86
Compound (SMILES): CC(NC(=O)CCl)c1ccc(Cl)c(Cl)c1
InChIKey: IGSLPFRVZBFLCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.56, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2
InChIKey: DHXWVWPVLLJSRG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.36, ALogP 4.73, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC
InChIKey: MTIQRRREXMNXBT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: WBDHAEWVSWJVAF-WSDLNYQXSA-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 452.51, ALogP 2.86, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: UYQCQEAAPIETRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.31, ALogP 3.3, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1
InChIKey: XENISQQPURYPPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.44, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Cl)cc12
InChIKey: RUWYGVDBLMPHPH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.2, ALogP 3.57, HBA 4, HBD 2, PSA 75.9, QED 0.52
Compound (SMILES): CC1NC(=O)NC1CCCCCC(=O)NCCc1ccccc1
InChIKey: ZUWQXYDMMUZDNB-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 317.43, ALogP 2.37, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccco2)cc1
InChIKey: NNXJNBYACNXCRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): Cc1c(CCOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: AHJMSRIGKBIGHN-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.35, ALogP 4.21, HBA 8, HBD 0, PSA 133.53, QED 0.13
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)c1
InChIKey: GCGNMSRSQXVMDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.39, ALogP 3.63, HBA 7, HBD 1, PSA 92.05, QED 0.66
Compound (SMILES): CC(C)CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQLGAQPKSADMMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.84, ALogP 2.93, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: ALNDHUQPXHHNON-JXMROGBWSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 254.68, ALogP 1.22, HBA 5, HBD 1, PSA 71.3, QED 0.5