lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2.[Cl-]
InChIKey: CYGLVPDMUFBARI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.55, ALogP 6.64, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1ccco1
InChIKey: FPBJAJTXGLCDCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.44, ALogP 4.04, HBA 6, HBD 1, PSA 75.26, QED 0.81
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
InChIKey: OIMWRIQXFHJZNT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.54, ALogP 3.99, HBA 8, HBD 1, PSA 87.26, QED 0.39
Compound (SMILES): COc1ccccc1N1C(=O)c2ccccc2NC1c1ccncc1
InChIKey: PFZPWZMOJRXVAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.86, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cc1ccc(-c2cnc(NCc3ccc(C(C)C)cc3)n2C)cc1
InChIKey: QPQJOLKOTGSHLO-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.45, ALogP 5.13, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCCN4CCc5ccccc5C4)cc3cc2c1
InChIKey: ISVDDKUFLXRXKJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.53, ALogP 4.25, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCCC1)N2
InChIKey: KMAVVPHOTMNZLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.33, ALogP 4.34, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccccc2)CCCC1
InChIKey: TVRAEBYFQWZCHE-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 398.46, ALogP 5.65, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: AOZXPOYLBHEOGH-BQYQJAHWSA-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 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): CN1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIKey: PWRXMILDLPHRBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.44, ALogP 5.33, HBA 3, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2ccccc21
InChIKey: DBRNSBSQSGJQQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 2.67, HBA 5, HBD 2, PSA 80.56, QED 0.74
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO
InChIKey: DZGRLYLKYCPFRS-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 393.53, ALogP 3.64, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): COc1ccccc1-c1csc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)n1
InChIKey: ATYLRTINFJOSLU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.55, ALogP 6.35, HBA 6, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CCN1C(=O)C(=CNCc2cccs2)C(=O)N(CC)C1=S
InChIKey: HGWKUODHQDHAMV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 1.72, HBA 5, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: TZOMWMPEVJZHLQ-MRXNPFEDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.89, ALogP 2.52, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): Oc1cc(O)nc(SC23CC4CC(CC(C4)C2)C3)n1
InChIKey: KLVGLOZHZKHOKK-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 278.38, ALogP 2.95, HBA 5, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: UFANFHFMZRXJNI-RMKNXTFCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.34, ALogP 1.89, HBA 4, HBD 2, PSA 102.4, QED 0.84
Compound (SMILES): Cc1ccc(-n2ncc3c(N(C)C)ncnc32)cc1Cl
InChIKey: DBHYKLZXEUQGCP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.75, ALogP 2.84, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: CKHMUTQRBBFBKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.34, ALogP 1.62, HBA 5, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: WUFSIDXHZXRVAW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.47, ALogP 4.34, HBA 1, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1
InChIKey: WXISLKUKKUYPNZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.41, ALogP 3.51, HBA 4, HBD 2, PSA 88.26, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: SAPQSWUQYLWOEW-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 492.62, ALogP 4.41, HBA 9, HBD 1, PSA 106.26, QED 0.5
Compound (SMILES): Clc1ccc2nc(CSc3nc4ccccc4o3)cn2c1
InChIKey: ICKUXQKEAADGEY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.79, ALogP 4.42, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(F)ccc3[nH]2)cc1
InChIKey: XUSPHAPJDBLCSR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.28, ALogP 3.34, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)nc1
InChIKey: FTYVBZOTHLCBTQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 65063.9 nM (pChEMBL 4.190000057220459)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
InChIKey: AELDAMOGYZQRRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 3.83, HBA 4, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): Cc1nn2c(N3CCCC3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: JIUMUMCLFDRGAN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.42, ALogP 3.79, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(-c3cccn3C)[nH]n2)n1
InChIKey: XSOMZBSGURUWAA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 436.52, ALogP 4.39, HBA 4, HBD 2, PSA 82.6, QED 0.44
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2c(F)cccc2Cl)Oc2ccccc21)NCc1ccco1
InChIKey: AEQDQHGAOLWWPE-JAIQZWGSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.83, ALogP 4.16, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): CC(C)(C)n1ncc(Oc2ccccc2[N+](=O)[O-])c(Cl)c1=O
InChIKey: QGQYXBKGWONHGT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.74, ALogP 3.35, HBA 6, HBD 0, PSA 87.26, QED 0.64
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)s1
InChIKey: MVEPFCWTXRBHTK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 526.46, ALogP 3.79, HBA 7, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)cc1
InChIKey: GLUHNSIYAMZXSN-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 407.52, ALogP 1.85, HBA 8, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): CCn1ccc(C(=O)Oc2ccc(Cl)cc2)n1
InChIKey: UPIBOGLAOANHJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.69, ALogP 2.78, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: AZRWYASXCVLODA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.94, ALogP 3.74, HBA 7, HBD 0, PSA 71.7, QED 0.51
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1cccs1
InChIKey: UQXBIJNLHMBWLH-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 304.46, ALogP 2.23, HBA 4, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1c(C2=CC(=O)N(C)C2=O)c2c(n1C)C(=O)c1ccccc1C2=O
InChIKey: RPWYCEBUPDNVLU-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 350.33, ALogP 1.19, HBA 6, HBD 0, PSA 85.68, QED 0.65
Compound (SMILES): O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: PNOHRUSRGMQJPS-CQSZACIVSA-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 267.28, ALogP 2.47, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: ZAHQPTJLOCWVPG-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 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: OFTCFBBVIOYNJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 502.55, ALogP 2.2, HBA 6, HBD 3, PSA 152.66, QED 0.47
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1CCc1ccccc1
InChIKey: XXRIOKQEKUQJKH-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.82, ALogP 3.87, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(N2CCCCC2)C1O
InChIKey: HZFAZVKVQKOGJZ-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 329.4, ALogP 2.85, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): Cc1cc(SCC(=O)NCCC2=CCCCC2)nc2ccccc12
InChIKey: XBEZOSIFDWIOMO-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 340.49, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIKey: NBFBLMQYIOESER-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.35, ALogP 3.12, HBA 5, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(C)o1
InChIKey: HOHANYNHRBYPMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.33, ALogP 2.64, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2
InChIKey: DEBVRPXOFKEIEO-LZYPDUGYSA-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 519.51, ALogP 3.62, HBA 9, HBD 1, PSA 118.62, QED 0.47
Compound (SMILES): CCOC(=O)C(NCCc1ccccc1F)(NC(=O)CC)C(F)(F)F
InChIKey: YCWVINZVODUOPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.34, ALogP 2.31, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc23)CC1
InChIKey: RKCLKKWMRRPVGZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.52, ALogP 3.63, HBA 7, HBD 1, PSA 75.38, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c(OC)c1
InChIKey: JKFAMQGYXBQYOP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 441.51, ALogP 3.04, HBA 6, HBD 1, PSA 97.83, QED 0.63
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: LDYNUQMYVUEJNR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.53, ALogP 4.77, HBA 5, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): Cc1nc(O)c(C#N)cc1-c1ccccc1
InChIKey: OEKMRMSCUYJJHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.24, ALogP 2.63, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: WWNZEBNZUMPJOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)[nH]c3n2CCc2ccccc2)cc1
InChIKey: REWRHLBPIPJDIY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.42, ALogP 2.34, HBA 6, HBD 1, PSA 81.91, QED 0.58
Compound (SMILES): O=C(O)/C=C/c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JFXQFZAMJHVJLJ-MDZDMXLPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 4488 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.28, ALogP 3.04, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIKey: LLDJWMBKQIRZGQ-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 340.4, ALogP 3.98, HBA 4, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1nc2ccccc2s1
InChIKey: GGOXXPDZGAXDBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.48, ALogP 3.88, HBA 8, HBD 0, PSA 65.72, QED 0.5
Compound (SMILES): CN1C=C/C(=C\c2cc[n+](C)c3ccccc23)c2ccccc21.[I-]
InChIKey: ODCLPOZOCCQQHY-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIKey: KEIUCUVLXYIYOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.34, ALogP 1.67, HBA 6, HBD 0, PSA 80.05, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2ccccc2o1
InChIKey: DCCNIOKRCSFGQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 3.46, HBA 4, HBD 1, PSA 60.7, QED 0.79
Compound (SMILES): CSc1nc(O)c(C#N)c(-c2cccs2)n1
InChIKey: VDPMRMLCAJPWSP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.32, ALogP 2.5, HBA 6, HBD 1, PSA 69.8, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: TUZBBMWSPKWVDT-RGEXLXHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 571.61, ALogP 4.28, HBA 8, HBD 2, PSA 146.91, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: QWDQHXAFPWBCCP-QGOAFFKASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.37, ALogP 3.39, HBA 4, HBD 3, PSA 108.64, QED 0.57
Compound (SMILES): CCCCC1(C)OC(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)O1
InChIKey: SWDXOPMGYCRXCB-QINSGFPZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 3.14, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIKey: PLZUCTUZSMDBIP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.32, ALogP 2.98, HBA 5, HBD 0, PSA 89.48, QED 0.63
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VDHCNRLQZRDOEF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.45, ALogP 3.03, HBA 7, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)c1
InChIKey: PUURVQPXLAFISS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12
InChIKey: KJEDXPLVXJMUND-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 390.79, ALogP 4.41, HBA 4, HBD 1, PSA 76.74, QED 0.65
Compound (SMILES): Cc1c(Cl)c(C(=O)NN=C(S)Nc2ccc(F)cc2)nn1C
InChIKey: RBFOVWBKOUSHJQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.8, ALogP 2.56, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIKey: ACVZMBHNSYAYKV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.97, ALogP 1.54, HBA 7, HBD 2, PSA 99.67, QED 0.5
Compound (SMILES): O=C(CCO)c1ccc(O)cc1
InChIKey: LTEPZFZSPZASKJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5157.65 nM (pChEMBL 5.289999961853027)
Descriptors: MW 166.18, ALogP 0.96, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccn4)CC3)c2cc1OC
InChIKey: GPLGXZOMVXBMDO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 405.5, ALogP 3.64, HBA 7, HBD 0, PSA 63.61, QED 0.64
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(c3ccccc3)C=C2C1=O
InChIKey: BESJHYLCLZNOJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 500.55, ALogP 5.32, HBA 6, HBD 0, PSA 87.47, QED 0.34
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1[N+](=O)[O-]
InChIKey: JBBVQIUVXTZAGD-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 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1
InChIKey: LNTXOXYPBIGGHW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.96, ALogP 4.97, HBA 5, HBD 1, PSA 45.59, QED 0.47
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1ccccc1
InChIKey: GMRPUDKLBOTNPQ-ZROIWOOFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.43, ALogP 2.64, HBA 6, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3)csc21.[Br-]
InChIKey: RRXKNIBUAZJWGR-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.77, ALogP 2.72, HBA 2, HBD 0, PSA 24.19, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3cccc(OC)c3oc2=O)cc1
InChIKey: PUCPZDZHLAJZAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
InChIKey: PRWYOJRMGLXQPG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.8, ALogP 4.4, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1CCOc1ccc(Cl)cc1Cl
InChIKey: RRBQHDDVDCVMCE-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.25, ALogP 3.3, HBA 5, HBD 2, PSA 63.17, QED 0.7
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(=O)o1
InChIKey: VIJRQPQWTZYIJO-AATRIKPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.25, ALogP 2.46, HBA 6, HBD 1, PSA 110.65, QED 0.4
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2ccc(C)cc2)ccc1O
InChIKey: WJSRHXKYJZWAKH-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 346.39, ALogP 4.16, HBA 6, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): COc1cc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc(OC)c1OC
InChIKey: NBKOLADYUCUELK-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 414.57, ALogP 4.74, HBA 5, HBD 2, PSA 52.08, QED 0.68
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: LYAVSQAXRGJZJX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.43, ALogP 4.3, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIKey: KGNMPMDKCLEBKG-UNOMPAQXSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 405.39, ALogP 3.41, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-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 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(N)=O
InChIKey: IHPOVUXVIZRYAC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using methanol by SPR assay
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 202.22, ALogP 0.67, HBA 4, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1
InChIKey: OPVIXQGOGPJATJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6569 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): CC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NC(C)C)cc2)C1
InChIKey: OQEWBMMTXOKEJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.51, ALogP 5.41, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc2ccccc2[nH]1
InChIKey: HRCGOBVLZLYNFI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.48, ALogP 3.59, HBA 7, HBD 3, PSA 120.96, QED 0.21
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: HUTQEBDEWRDATM-QSIGRPEZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 649.83, ALogP 7.08, HBA 8, HBD 0, PSA 82.48, QED 0.07
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: IJFIZYHSMILSQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 4.14, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): Cn1nc(CC(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIKey: LPZMAXDOLFVYSP-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 313.4, ALogP 2.31, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1
InChIKey: IFQFNUKITGLCGT-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 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56