lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: LHOGNGVYBQEXRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.61, ALogP 5.13, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIKey: DSQMTXJDRNDSKN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.37, ALogP 4.87, HBA 5, HBD 0, PSA 43.85, QED 0.61
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)c1ccco1
InChIKey: FGUSBXJCUKGJCC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.72, ALogP 3.91, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): COc1ccccc1-c1n[nH]c(NC(C)=O)n1
InChIKey: DQTCUSYYXMWFGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.24, ALogP 1.44, HBA 4, HBD 2, PSA 79.9, QED 0.84
Compound (SMILES): O=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)C2C=CC1C21CC1
InChIKey: ASDPUUJYSFIGGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.77, ALogP 3.19, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N
InChIKey: IFEKQUXAGGJSNS-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.46, ALogP 2.93, HBA 6, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)c1
InChIKey: LJGALZMJLOFEOQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.46, ALogP 4.38, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): N=C(NC(=O)c1ccc(F)cc1)Nc1nc2ccccc2o1
InChIKey: LNDDBTUAMXKZQK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.28, ALogP 2.74, HBA 4, HBD 3, PSA 91.01, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: CLEWCFRHMHCQEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 2.87, HBA 7, HBD 1, PSA 81.41, QED 0.68
Compound (SMILES): S=C=S
InChIKey: QGJOPFRUJISHPQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 76.14, ALogP 1.02, HBA 2, HBD 0, PSA 0, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCNCc4ccc(F)cc4)cccc32)cc1
InChIKey: GDLPSJUKKQLBAU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 482.58, ALogP 4.51, HBA 6, HBD 1, PSA 69.56, QED 0.32
Compound (SMILES): C=CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: VPXKJXAXPXTMDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.47, ALogP 4.14, HBA 6, HBD 1, PSA 63.31, QED 0.56
Compound (SMILES): CCCCc1nc(NCCN)c(C#N)c2c1CSC(C)(C)C2
InChIKey: KWRVXQSMJWOJQK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.49, ALogP 3.23, HBA 5, HBD 2, PSA 74.73, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc2c(cc1Cl)OCCO2
InChIKey: LQKZLYZBKGTRSC-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 317.77, ALogP 3.68, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CCn1c(N)c(Br)c(=O)[nH]c1=O
InChIKey: DVZWWTRLSAYQKE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.05, ALogP -0.1, HBA 4, HBD 2, PSA 80.88, QED 0.71
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc(F)c1
InChIKey: KRAONHPSLKXRMO-UXBLZVDNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.22, ALogP 2.3, HBA 3, HBD 0, PSA 50.09, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21
InChIKey: RBKIKCFCBUCQRW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 20715.19 nM (pChEMBL 4.679999828338623)
Descriptors: MW 509.65, ALogP 4.69, HBA 5, HBD 1, PSA 73.1, QED 0.37
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: GKEJQDTVMUUINE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.49, ALogP 2.89, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1
InChIKey: DGMKLRYFNKJZEZ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.32, ALogP 0.45, HBA 5, HBD 1, PSA 88.07, QED 0.8
Compound (SMILES): CCCN1C(=O)SC(CC(=O)Nc2ccccc2)C1=O
InChIKey: PCSSHEWUSTYAGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 2.49, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CC1
InChIKey: GRKDHANNSMACDX-AATRIKPKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  6360 nM (pChEMBL 5.197000026702881)
Descriptors: MW 457.49, ALogP 3.07, HBA 8, HBD 0, PSA 98.69, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1
InChIKey: HFTBUYNKBZOJMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.03, ALogP 1.92, HBA 7, HBD 1, PSA 82.55, QED 0.6
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1
InChIKey: QYUAQMKYPOOVBA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69498 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 349.88, ALogP 5.17, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1
InChIKey: XHCWDZOTIDMTMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.57, ALogP 3.38, HBA 6, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): CCn1cc(NC(=O)CCl)c(C)n1
InChIKey: IFCPJCYZNMTQGO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 201.66, ALogP 1.39, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(N2CCCC2=O)c1
InChIKey: FIPBIEBTHQWSCH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.38, ALogP 2.79, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccccc1
InChIKey: OQMNPDNYDPFXOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.53, ALogP 4.06, HBA 5, HBD 1, PSA 88.07, QED 0.61
Compound (SMILES): Cc1cccc(N/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1
InChIKey: PYUSZIKCGINRMK-RVDMUPIBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 2.88, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CCCCN(Cc1cc2cc(OC)ccc2nc1O)S(=O)(=O)c1ccc(C)cc1
InChIKey: TWBBJUHOXIQOLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 4.25, HBA 5, HBD 1, PSA 79.73, QED 0.6
Compound (SMILES): CC1=C(C(=O)OC2CCCCCC2)C(c2ccc(Cl)cc2Cl)CC(=O)N1
InChIKey: QSQGCMKTAZNQHY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.31, ALogP 5.14, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Cc1occc1C(=O)NN=C(S)NCc1ccccc1
InChIKey: KWFGFUZPLHFKBZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 289.36, ALogP 2.31, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): CCCNC(=O)c1cc(SC)ccc1Cl
InChIKey: SWDVQACCNZSHJC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.76, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Fc1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1
InChIKey: BITFYXYDSVPGFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.71, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)C(Cl)c1ccccc1
InChIKey: OCCIUYLCKUWNKU-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 328.84, ALogP 4.6, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1cccc(F)c1
InChIKey: SLEVCCASMBGVOB-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 477.52, ALogP 4.38, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): Cc1cc(N2CCCCC2)ccc1C=C1C(=O)N(C)C(=S)N(C)C1=O
InChIKey: GEGWCTDDFLTKFD-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 357.48, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): O=C(O)Cn1cc2c(n1)CCCC2
InChIKey: CFTXYRYNAWICDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 180.21, ALogP 0.85, HBA 3, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): Cc1nnc(SCc2ccccc2)nc1/C=C/NOCc1ccc(Cl)cc1Cl
InChIKey: DWXRQMRAQORODI-MDZDMXLPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.36, ALogP 5.47, HBA 6, HBD 1, PSA 59.93, QED 0.29
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccc(Cl)cc3)C2=C(O)C1
InChIKey: IIBJLMRIIFWZGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.88, ALogP 6.12, HBA 3, HBD 1, PSA 49.66, QED 0.64
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: UEYSGYODZXIAGB-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 384.82, ALogP 3.42, HBA 6, HBD 0, PSA 78.26, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: GUDDCYQETQHZKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 0.83, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)c1
InChIKey: ZWDPJQHAWDWGMB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.52, ALogP 3.66, HBA 8, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: XBEFQTHUADKZEH-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 288.3, ALogP 2.44, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
InChIKey: JBXKPQCXTUQRHA-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 389.37, ALogP 2.35, HBA 8, HBD 5, PSA 170.42, QED 0.32
Compound (SMILES): S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1
InChIKey: JTONJFUVEFZKSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.51, ALogP 2.07, HBA 5, HBD 0, PSA 18.95, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OFKRFVUOWKTJQA-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 296.39, ALogP 1.61, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Clc1ccc(CN2CCSCC2)cc1Cl
InChIKey: FYPVUFBDBZDLEF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.2, ALogP 3.54, HBA 2, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: PJFRVUICGRPQMZ-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 236.3, ALogP 1.53, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): N#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl
InChIKey: BMUVJZGNCCIHSL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.28, ALogP 4.81, HBA 2, HBD 0, PSA 44.1, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c(O)c2c1
InChIKey: PBNVLYWYPMIGTP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.21, ALogP 2.82, HBA 8, HBD 1, PSA 162.54, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CN2CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIKey: WCHQGTWBQXUCFE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.58, ALogP 3.33, HBA 5, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1
InChIKey: VKDCVADRHOFRFN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.51, ALogP 3.9, HBA 9, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): Cc1ccc(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)cc1C
InChIKey: PVIOAMSCDGCXBW-RCCKNPSSSA-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 443.55, ALogP 4.54, HBA 5, HBD 1, PSA 76.28, QED 0.41
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC
InChIKey: NXYJRFHKWDBBNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.4, ALogP 4.03, HBA 5, HBD 0, PSA 83.11, QED 0.71
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N(C)Cc1ccc(F)cc1
InChIKey: VTBHYWGVYJIRII-MDZDMXLPSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 2.48, HBA 5, HBD 0, PSA 66.65, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)N2CCc3ccccc32)c2ccco2)cc1
InChIKey: YKNIBQHRTAJCHX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.49, ALogP 3.29, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): CCOC(=O)c1oc2nc(C)c3c(c2c1N)CC(C)(C)OC3
InChIKey: HQQRTFJCPILGRZ-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 304.35, ALogP 2.75, HBA 6, HBD 1, PSA 87.58, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)N(C)C.O=C(O)C(=O)O
InChIKey: GDDNKVVFIUMABY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92455 nM (pChEMBL 4.033999919891357)
Descriptors: MW 345.87, ALogP 3.48, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(CC(=O)c3ccc(O)c(C)c3O)CC2)cc1
InChIKey: UXZWAKVNNYTCPT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.42, ALogP 2.42, HBA 6, HBD 2, PSA 73.24, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(OC(F)F)c1
InChIKey: LYGSWDJEWCUYJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.13, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(CN1CCCC1)NC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: YQMHKQMNMSOXEF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.4, ALogP 2.99, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCc1c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(-c3ccccc3)nn2c1=O
InChIKey: CLSFHZOPSXDAQL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19400 nM (pChEMBL 4.711999893188477)
Descriptors: MW 377.83, ALogP 2.93, HBA 4, HBD 0, PSA 61.31, QED 0.52
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3F)[nH]n2)c1
InChIKey: LJNZETUEEBQTFK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: YBNNAJYDTXTSBX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): CCCN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: GSOAVSPTBCLKEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.34, ALogP 0.93, HBA 2, HBD 1, PSA 18.84, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1
InChIKey: FDWRHXOLHGWWBR-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 = 6282 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.29, ALogP 3.28, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2onc3c2CCCC3)c1C
InChIKey: UKEYMTQWULUOOS-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 270.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: JFJFGMBXYHJFBJ-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 2, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccccc2Cl)n1
InChIKey: XXKSNULCKIADLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.73, ALogP 1.75, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): c1csc(-c2nc(-c3ccc(-c4ccon4)s3)no2)c1
InChIKey: VPEARZYXCWNBCV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 301.35, ALogP 4.18, HBA 7, HBD 0, PSA 64.95, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O
InChIKey: UTIXMZMXLOTXBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.45, ALogP 1.6, HBA 4, HBD 1, PSA 83.71, QED 0.9
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(S)=NCC(=O)NCc2cccnc2)cc1
InChIKey: VDGWDOHSWJJKQV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 408.53, ALogP 3.59, HBA 4, HBD 2, PSA 70.73, QED 0.34
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: RKTRNUTVCOLRRU-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 376.5, ALogP 3.24, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): O=C(c1ccccc1)C(Sc1nc[nH]n1)c1ccccc1
InChIKey: QYSLYQQIXGIZCS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.37, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cn1-c1ccccc1F)Nc1ccc(F)cc1
InChIKey: PNBHHGQYBBXOJQ-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 421.47, ALogP 5.55, HBA 4, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCc1cccc(Cl)c1
InChIKey: YZLAHMNRAJXDNZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.71, ALogP 2.41, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O
InChIKey: HBRNOSWZLULCKS-NTUHNPAUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.95, ALogP 5.4, HBA 6, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCn1cnc2ccccc2c1=O
InChIKey: UICHXDMXNNFWGW-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 357.8, ALogP 3.09, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1C
InChIKey: ZRUZNXPVKAJDBM-FWPHUCDGSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 3.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(Cl)c1
InChIKey: ZNQLOLYYOWTNDM-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 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2/SC(=O)N(CCNC3=NS(=O)(=O)c4ccccc43)C2=O)cc1
InChIKey: NKRZBFUIJCHANP-GHRIWEEISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.55, ALogP 2.53, HBA 7, HBD 1, PSA 99.15, QED 0.69
Compound (SMILES): CCCOc1ccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIKey: FLCOZUPPRLPCPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.53, ALogP 3.37, HBA 5, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)cc1
InChIKey: FVPOORLOWOBLGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.47, ALogP 5.71, HBA 3, HBD 1, PSA 43.26, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccc(C)cc3n3nnnc23)cc1
InChIKey: VJGMXPVLDBRRPA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.36, ALogP 2.68, HBA 7, HBD 2, PSA 97.1, QED 0.6
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc21
InChIKey: WGFKCVUOWNZIFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 3.01, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1
InChIKey: LLFKSRAHIRSPNB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.37, ALogP 2.5, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): CCCc1cc(O)nc(SCc2ccccc2)n1
InChIKey: FAYRSRFFPOPDNK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.36, ALogP 3.43, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Cc1cc(C)c2nc(SCC#N)cc(C)c2c1
InChIKey: WKWBIOUINKNRFZ-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 242.35, ALogP 3.78, HBA 3, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: IDBSJLFIKYBBRP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.47, ALogP 4, HBA 5, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWYUYNEIBXTKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.52, ALogP 1.06, HBA 9, HBD 0, PSA 91.36, QED 0.53
Compound (SMILES): COc1ccccc1CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: APEBYOBDIWVBHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 2.49, HBA 6, HBD 1, PSA 78.79, QED 0.71
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1
InChIKey: RLHKXBJWYIINQB-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 330.3, ALogP 2.4, HBA 6, HBD 1, PSA 107.77, QED 0.49