lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)NCc2ccccc2)cc2oc3ccccc3c21
InChIKey: FNRFJDAFQDLUPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.35, ALogP 3.85, HBA 3, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccco2)cc1
InChIKey: VXTLNQGTZYGDCG-VMPITWQZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.34, ALogP 1.26, HBA 4, HBD 2, PSA 102.4, QED 0.81
Compound (SMILES): Br.CC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: YSERPWJHYDBARE-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 294.38, ALogP 4.76, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Fc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1
InChIKey: QURYWDULRWUVDV-VMPITWQZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 4.11, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: XGCGUXPBAZEMKX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  31560 nM (pChEMBL 4.500999927520752)
Descriptors: MW 450.49, ALogP 5.24, HBA 7, HBD 1, PSA 106.01, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
InChIKey: HHFRACDVWIASET-QPEQYQDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 302.31, ALogP 2.83, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
InChIKey: YCISJGSGJGOUNA-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 411.46, ALogP 1.63, HBA 7, HBD 1, PSA 98.46, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NN=C(S)Nc2cccc(C)c2C)cc1
InChIKey: PCKPNNCZCZLAGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.48, ALogP 3.2, HBA 3, HBD 3, PSA 70.56, QED 0.34
Compound (SMILES): Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: FMXFTLMKAWTVPQ-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 415.55, ALogP 2.86, HBA 7, HBD 1, PSA 74.41, QED 0.69
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)nc(O)c21
InChIKey: PTMQJVFXFXBFAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.37, ALogP 2.48, HBA 5, HBD 3, PSA 78.27, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3cc(-c4ccccc4)no3)cn2c1
InChIKey: FCTSBNQGQACUQF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 275.31, ALogP 3.96, HBA 4, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: KKOLAURUHPEUNE-DTQAZKPQSA-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 288.35, ALogP 3.5, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1
InChIKey: OKZCTBBXICGXRB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.31, ALogP 3.78, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N
InChIKey: HBRPMZORPAAYFL-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 346.46, ALogP 5.41, HBA 4, HBD 0, PSA 45.91, QED 0.58
Compound (SMILES): Oc1ccccc1-c1nc(O)c2c(n1)CCCC2
InChIKey: HJRGCXWTEOVKLE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.43, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)C1=COCCO1
InChIKey: AEXSXHFCXQDACF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.36, ALogP 2.7, HBA 6, HBD 1, PSA 60.45, QED 0.95
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: LYTBEYNTLUDTIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.42, ALogP 1.97, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)[nH]n3)SC2)cc1
InChIKey: TUFHEEZPYAMHFI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 358.43, ALogP 3.69, HBA 6, HBD 1, PSA 71.75, QED 0.61
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)c3ccsc3)C2)cc1
InChIKey: NTJAQIVRFUGDAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.49, ALogP 4.21, HBA 4, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1
InChIKey: ZVJCAZYCLGOEGI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.34, ALogP 3, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: MKPWTSCCSVBNBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.52, ALogP 2.24, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(N3CCOCC3)n2)cc1OC
InChIKey: WZTHHDXVZGTKEG-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 306.39, ALogP 2.66, HBA 6, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): CCCCN=C(S)NCc1ccc2c(c1)cc(C)n2C
InChIKey: QBKROBIXUFEEBY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.45, ALogP 3.66, HBA 2, HBD 2, PSA 29.32, QED 0.37
Compound (SMILES): Cc1cc(C)nc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: AQSAVGGUQNBCKZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.3, ALogP 3.07, HBA 4, HBD 2, PSA 72.48, QED 0.89
Compound (SMILES): CCC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC
InChIKey: FIKUABFGRMXMCJ-PKHIMPSTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.49, ALogP 2.54, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1F
InChIKey: GWQSBAHZAAERAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.46, ALogP 6.37, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)no1
InChIKey: AGFPMOLONYLWHZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.36, ALogP 1.45, HBA 6, HBD 2, PSA 81.84, QED 0.89
Compound (SMILES): O=C(O)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3
InChIKey: JDDDTZFILDABNT-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 393.49, ALogP 4.57, HBA 6, HBD 1, PSA 75.97, QED 0.4
Compound (SMILES): Cc1cc2c3nonc3ccc2n1C
InChIKey: XTVMSAJMKAXOLV-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 187.2, ALogP 2.02, HBA 4, HBD 0, PSA 43.85, QED 0.54
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)c1
InChIKey: YJAGKAKQSFHYKI-ZROIWOOFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.44, ALogP 3.67, HBA 5, HBD 2, PSA 86.29, QED 0.53
Compound (SMILES): COc1ccccc1OCCCCN1CCN(c2ccccc2OC)CC1.O=C(O)C(=O)O
InChIKey: LXUYJNAFFAKKJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.49, ALogP 3.69, HBA 5, HBD 0, PSA 34.17, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: XTRWPGXOJALRSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 257.33, ALogP 3.33, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: DAMUOVOBXSAMAH-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 595.68, ALogP 5.87, HBA 6, HBD 2, PSA 117.95, QED 0.2
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: MTVAPLLKMKQKPO-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 380.44, ALogP 4.73, HBA 5, HBD 2, PSA 76.6, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: RJGRZEFNIAMZRB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.39, ALogP 4.33, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1
InChIKey: WXEMVCFQYCHUOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 3.81, HBA 7, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1
InChIKey: PPVGHWPGSZYANU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 1.86, HBA 6, HBD 1, PSA 70.57, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1
InChIKey: DMZJVFFZWWDPCI-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.79, ALogP 4.77, HBA 5, HBD 0, PSA 61.31, QED 0.62
Compound (SMILES): C=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)N1.Cl
InChIKey: WNUCDJWJJXMIAL-BWTUWSSMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.12, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1csc(-c2ccc(F)cc2)n1
InChIKey: LQKSHOYVHFEWBQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 3.79, HBA 4, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)CC1
InChIKey: SLNAJMLYFYLENB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.06, ALogP 2.75, HBA 6, HBD 0, PSA 78.75, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccn2n1
InChIKey: LGXOILVHSIPSNL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.4, ALogP 2.42, HBA 5, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc(C)c(C)c2)nc1C
InChIKey: NOCVROFZKWLYQK-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 318.4, ALogP 3.29, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C
InChIKey: SSVYZBWWFLPCPS-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 371.42, ALogP 3.63, HBA 7, HBD 1, PSA 102.95, QED 0.56
Compound (SMILES): N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)c1ccc(F)cc1
InChIKey: NTQOKJZPTQBYSC-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.3, ALogP 1.76, HBA 6, HBD 1, PSA 131.53, QED 0.66
Compound (SMILES): CCCCC(=O)NCCc1cc2ccc(OC)cc2nc1O
InChIKey: PHPJGWMTRLOMCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.37, ALogP 2.8, HBA 4, HBD 2, PSA 71.45, QED 0.82
Compound (SMILES): Cc1ccc2cc(CN(C(=O)C3CCCO3)C3CCCCC3)c(O)nc2c1
InChIKey: OSRGUJUDSHCZEL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.09, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): Cn1c(=O)c2c(nc(NN/C=C3/C(=O)NC(=S)N(c4ccccc4)C3=O)n2C)n(C)c1=O
InChIKey: OHGDZAWCGHSJEP-LUAWRHEFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.47, ALogP -0.78, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1/C=C/N(C)C
InChIKey: UQFKNUUKMYSGSY-BQYQJAHWSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.35, ALogP 3.65, HBA 5, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cccs2)o1
InChIKey: VLKILGMZOMZYGQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 292.36, ALogP 4.23, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc3ccccc3c2Cl)C1=O
InChIKey: BMDPNLCCRALHKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.84, ALogP 3.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): Cc1ccc(OCCN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: JRRYGOQHLHGOEK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.59, ALogP 4.16, HBA 5, HBD 1, PSA 40.87, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: UWZKYWHZMAUGDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 4.01, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CCc1ncc(C(=O)c2ccc(OC)cc2)n1C
InChIKey: JNMABFXPYWLOLY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.29, ALogP 2.22, HBA 4, HBD 0, PSA 44.12, QED 0.77
Compound (SMILES): C[n+]1ccccc1COc1ccc(C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: OIEVBIQYFAWADY-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 256.37, ALogP 3.39, HBA 1, HBD 0, PSA 13.11, QED 0.77
Compound (SMILES): CCc1ccc(C(=O)c2cnc3ccc(OC)cc3c2N2CCN(CC)CC2)cc1
InChIKey: MTFUOYZHOWFULN-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 403.53, ALogP 4.18, HBA 5, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): COc1cccc(OCCSc2nnc3sc4ccccc4n23)c1
InChIKey: YKADQZBLEZCFSF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 4.12, HBA 7, HBD 0, PSA 48.65, QED 0.38
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: YHWFSTLNMBCSSZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 4.38, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1ccc(NCc2ccco2)cc1C.O=C(O)C(=O)O
InChIKey: DUUOCJYVYVSAIL-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 201.27, ALogP 3.51, HBA 2, HBD 1, PSA 25.17, QED 0.82
Compound (SMILES): Cc1ccc[n+](-c2nc([O-])sc2C=NNc2ccc([N+](=O)[O-])cc2)c1
InChIKey: FKDCKFZJYVRFTF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.38, ALogP 2.16, HBA 7, HBD 1, PSA 107.36, QED 0.33
Compound (SMILES): CCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1
InChIKey: BILZJVFHIDZUSG-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.33, ALogP 2.42, HBA 7, HBD 0, PSA 105.57, QED 0.29
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc5ccccc45)c(=O)c23)CO1
InChIKey: SKWSDKAJOKAIFF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.52, ALogP 3.89, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)C1CC(c2ccccc2O)=NO1
InChIKey: MJBASBFRAJBAJA-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 310.35, ALogP 2.24, HBA 4, HBD 2, PSA 70.92, QED 0.89
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4F)n3C)C2=O)cc1
InChIKey: RRUINTDKDGGRDZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.45, ALogP 3.05, HBA 7, HBD 0, PSA 77.32, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3cccnc3)o2)cc1
InChIKey: XDOSFNFEPZZWKS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.35, ALogP 3.77, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1cccc(-n2c(-c3cccc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)c1
InChIKey: XNCWCKXJFYDVEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.4, ALogP 4.85, HBA 6, HBD 0, PSA 86.74, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1
InChIKey: IQLSPAQFKFWTAA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.54, ALogP 3.1, HBA 8, HBD 1, PSA 100.15, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: WYEHFWKAOXOVJD-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.3, ALogP 5.42, HBA 3, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ccccn1
InChIKey: PKEACRBQVJRIPG-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 371.36, ALogP 5.4, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: WFXNGMUXQURSKY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.57, ALogP 3.53, HBA 7, HBD 2, PSA 106.22, QED 0.56
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1C
InChIKey: HINARVISCHQVBB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 3.2, HBA 4, HBD 1, PSA 71.41, QED 0.7
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2
InChIKey: ZTURWKAFJDMKLZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.57, ALogP 5.06, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CC(C)CCOc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1.[I-]
InChIKey: YEBVKNPGQIOLKI-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.43, ALogP 2.77, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1
InChIKey: TVNBYCYZEQXVHN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.4, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2C)c2nc(Nc3ccccc3)cc(=O)n12
InChIKey: LTLQSKKWWMHQGP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.42, ALogP 3.11, HBA 8, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O
InChIKey: YAAIOYQSSKQRHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.45, ALogP 3.93, HBA 5, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: TVTBFQZMXHBUEE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 411.48, ALogP 3.52, HBA 5, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: VJHOKVMYCNDOMR-MKXGPGLRSA-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 489.75, ALogP 4, HBA 5, HBD 1, PSA 82.08, QED 0.66
Compound (SMILES): Cl.Clc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1
InChIKey: AZZUEXCZKATEHO-MERQFXBCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.8, ALogP 3.44, HBA 5, HBD 1, PSA 50.95, QED 0.88
Compound (SMILES): CC(C)Sc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: SAFAMSOMMSJDSX-MERQFXBCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.37, ALogP 2.81, HBA 5, HBD 1, PSA 64.94, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccoc2)cc1
InChIKey: ATIQXFYTSDVDTE-QPJJXVBHSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 11432 nM (pChEMBL 4.940000057220459)
Descriptors: MW 228.25, ALogP 3.18, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: SEYQHFZEMRJDJG-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 366.4, ALogP 3.98, HBA 5, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O
InChIKey: FUSJPEUOKJZMOM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.37, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2Cl)c1
InChIKey: RIXSCZVJTLBQCY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.86, ALogP 3.17, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1
InChIKey: DPVFHMWNLCQOKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.55, ALogP 5.27, HBA 7, HBD 1, PSA 81.51, QED 0.35
Compound (SMILES): CC(C)CNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIKey: BWVQPWJYQLXBCM-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 469.47, ALogP 2.4, HBA 6, HBD 3, PSA 130.67, QED 0.51
Compound (SMILES): CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: JICSHEYVRHMKLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.46, ALogP 4.59, HBA 7, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2N2CCCCC2)cc1
InChIKey: OCAUAABUWCCDBI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.54, ALogP 3.83, HBA 5, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)n1
InChIKey: DBGLWWCIXGHCDG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.26, ALogP 4.36, HBA 7, HBD 2, PSA 98.78, QED 0.61
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: XMRZQULVLRGVHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.43, ALogP 1.89, HBA 7, HBD 0, PSA 110.06, QED 0.42
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NCc1ccccc1
InChIKey: MGJRFJOYHPUKRD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.85, ALogP 3.55, HBA 1, HBD 2, PSA 24.06, QED 0.83