lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OCCCNC(=O)CCCC(=O)Nc1ccc(OCCc2ccccc2)cc1
InChIKey: HBYHRWIFPIYRCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.56, ALogP 4.35, HBA 4, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): CCC(C)(C)NC(=O)C1CCCN1C(=O)NC1CCCCC1
InChIKey: ZZCAKQHPKIVZIS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.45, ALogP 2.8, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(S)=NNC(=O)c2ccncc2)cc1
InChIKey: ZOTURWKMPWZOJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 2.33, HBA 4, HBD 3, PSA 83.45, QED 0.27
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCc3ccco3)c(=O)c21
InChIKey: ZMUCJGKQFXUZNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.48, ALogP 3.62, HBA 6, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIKey: KKGMDTNWHIQQPW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 374.46, ALogP 3.17, HBA 5, HBD 0, PSA 34.17, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIKey: GWJKKGILVQFIAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 3.64, HBA 5, HBD 0, PSA 79.58, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)N2CCOCC2)c(C)c1
InChIKey: WUMMSECJLPPSPP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 2.17, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)CC1.O=C(O)C(=O)O
InChIKey: OHMMRTOUNMIFFG-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 465.59, ALogP 3.78, HBA 5, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n21
InChIKey: BFNBLCZGDVKVHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.34, ALogP 2.48, HBA 5, HBD 2, PSA 68.23, QED 0.82
Compound (SMILES): Cc1ccc(Cn2c(CN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: SGMHKTBYMDYNPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.43, ALogP 0.61, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)COc1nsnc1N1CCOCC1
InChIKey: IVSPTPRRUPQATN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.4, ALogP 1.7, HBA 7, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)on1
InChIKey: VJEXWFNMYPVIRD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.74, ALogP 3.98, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): COc1ccc(NCc2nnc3n2CCCCC3)c(OC)c1
InChIKey: PIYCXYQMIBHXMW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 2.63, HBA 6, HBD 1, PSA 61.2, QED 0.92
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(C)c(C)c2)c(=O)c2ccccc12
InChIKey: KDCSYUFHZYYJNH-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 443.46, ALogP 4.78, HBA 6, HBD 1, PSA 103.47, QED 0.35
Compound (SMILES): Oc1ccccc1N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: DUDBFWASZFWKNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1OC
InChIKey: PLRMEHBJJUQCHW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.42, ALogP 3.15, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c1
InChIKey: IIRHSHWCCKRCRN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.4, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2ccc(Br)cc2F)c1C1CCNCC1
InChIKey: KGSQTZAKNPRDQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 491.79, ALogP 5.46, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCCCc2ccccc2)cc1OC
InChIKey: YVKPXJDWRZGPHL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.37, ALogP 3.07, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CC(C)N(C(=O)Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc21)C(C)C
InChIKey: DIQVCXOTRMCMMT-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 493.68, ALogP 4.12, HBA 6, HBD 0, PSA 61.68, QED 0.44
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2C)c(C)c1
InChIKey: RKNPSKPCKPOHGU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.36, ALogP 3.8, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: OGVZEDNOOHLPGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.52, ALogP 4.68, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)NCc2ccccc2)n1
InChIKey: OJBWMBBNIUTNLY-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 339.8, ALogP 1.85, HBA 5, HBD 1, PSA 89.02, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)c1
InChIKey: DUNWWKMJWCLXRI-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 460.52, ALogP 3.65, HBA 6, HBD 0, PSA 92.06, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIKey: FNNQGCDDYKIDLD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.6, ALogP 3.65, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): COc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)N3CCCCC3)c1C2
InChIKey: KNHJCIXTQXYQIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.56, ALogP 4.95, HBA 6, HBD 0, PSA 64.55, QED 0.32
Compound (SMILES): CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)cc1OCC
InChIKey: CVXLZLJOFYKWMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 401.5, ALogP 3.72, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)CC1
InChIKey: NTJLUUOCFXOJBE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.05, ALogP 3.73, HBA 4, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)c(F)c2)c1N
InChIKey: SCJLAMFNVOMUFU-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.43, ALogP 2.76, HBA 6, HBD 3, PSA 114.93, QED 0.59
Compound (SMILES): Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br
InChIKey: OUTRNROAVINECG-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 431.33, ALogP 2.91, HBA 5, HBD 1, PSA 63.29, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1
InChIKey: WDLCZNMICHPINJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 54520 nM (pChEMBL 4.260000228881836)
Descriptors: MW 313.36, ALogP 3.76, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): N#CCC(=N)NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: VZYNDOJJYIMFKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.74, ALogP 2.46, HBA 5, HBD 4, PSA 113.69, QED 0.27
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1
InChIKey: YHFMHOLLOBBGQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452, ALogP 5.18, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: OSFHFLPITLKMLA-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 325.42, ALogP 4.97, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1
InChIKey: BFUWLZNXKOUWJR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.72, ALogP 2.84, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)C(CC)C(=O)NC1CCCC1
InChIKey: GEPTVEKAIRWAOO-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 456.55, ALogP 1.88, HBA 8, HBD 1, PSA 119.31, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)c1
InChIKey: WDWKKZPCBHQRKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.5, ALogP 2.72, HBA 7, HBD 3, PSA 143.39, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)c2nnn(Cc3ccccc3C)c2N)c(OC)c1
InChIKey: KQBIAZYBMONRTO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.41, ALogP 2.49, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: KTKVGRJHLNLWFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.51, ALogP 4.26, HBA 7, HBD 1, PSA 104.01, QED 0.46
Compound (SMILES): [O-][S+](Cc1ccccc1)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: GJYABQOTGJEBQU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.35, ALogP 5.18, HBA 2, HBD 1, PSA 43.29, QED 0.57
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1
InChIKey: YNUANJLFSRHAAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.38, ALogP 0.06, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2ccc(F)c(F)c2)cc1
InChIKey: GRYVWDXDWHBNEI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.64, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCN(C)CC1)c(C)n2-c1ccccc1
InChIKey: PCVAIGCUTFYSMV-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 363.46, ALogP 3.34, HBA 4, HBD 0, PSA 37.71, QED 0.72
Compound (SMILES): COc1cc(CNn2nnnc2N)ccc1OCC(=O)NC(C)(C)C
InChIKey: NKGYFNQPKZIZCI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.4, ALogP 0.3, HBA 9, HBD 3, PSA 129.21, QED 0.65
Compound (SMILES): Cc1ccc(NC(S)=NC2CC3CCC(C2)N3Cc2ccco2)cc1C
InChIKey: SNFOZKYWNCUNHB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.53, ALogP 4.79, HBA 3, HBD 2, PSA 40.77, QED 0.46
Compound (SMILES): O=C(c1cc(Br)c[nH]1)N1CCSCC1
InChIKey: PHLCNAGMDRCRFV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.17, ALogP 1.97, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): C=CCSc1nc(-c2ccc(OCCCC)cc2)n[nH]1
InChIKey: NXJCLXHWJLYYRS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.4, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): Cc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl
InChIKey: SPVKZYCBXIDVAC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 359.84, ALogP 3.35, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIKey: RYGULGIHTJFBFS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.85, ALogP 3.15, HBA 6, HBD 2, PSA 113.81, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2
InChIKey: OOHWDQXDMKMDMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.45, ALogP 3.66, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: YOPCOMNJRCRDLI-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 549.55, ALogP 6.15, HBA 3, HBD 1, PSA 63.24, QED 0.22
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCC1CC1
InChIKey: QBIPYIGHVBAPQP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 2.57, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): C=CCn1c(C)nnc1SCC(=O)Nc1nccs1
InChIKey: DSKHDZAQEZYRCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.39, ALogP 1.96, HBA 7, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cc1ccsc1C1C=C(c2cccc(Br)c2)Nc2ncnn21
InChIKey: QXMVQCFYCFWQQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.28, ALogP 4.47, HBA 5, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)CNCc1cccs1.O=C(O)C(=O)O
InChIKey: DXCFGZQZUMDCTO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.79, ALogP 3, HBA 4, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1
InChIKey: LPTWFLCCXKIICN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 477.61, ALogP 2.08, HBA 6, HBD 2, PSA 90.44, QED 0.44
Compound (SMILES): COc1ccc(C(N)=O)cc1NC(=O)c1cccc(F)c1
InChIKey: QHANCHRFXPIPRG-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 288.28, ALogP 2.19, HBA 3, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1Cl
InChIKey: CCCWFMDSNHKKHL-QINSGFPZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.8, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YKCOHQFOGKUPKW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.48, ALogP 3.16, HBA 5, HBD 0, PSA 52.86, QED 0.47
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCN3CCCC3)ccc2Sc2ccccc21
InChIKey: QUBAIOJUNIQVFH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.56, ALogP 4.9, HBA 4, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: MCXALPGUBHKYTE-HMAPJEAMSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.51, ALogP 3.43, HBA 6, HBD 3, PSA 114.57, QED 0.33
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1
InChIKey: QOHUQCONBIESPG-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 397.81, ALogP 5.82, HBA 5, HBD 0, PSA 78.67, QED 0.28
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)CCc2ccc(OC)cc2)c1C
InChIKey: DVHWRKQVDKYSEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 2.64, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): CCC(C(=O)N1CCN(c2ccc(OC)cc2)CC1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: ALNXYXAAMBHZPW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.51, ALogP 2.86, HBA 8, HBD 0, PSA 85.22, QED 0.47
Compound (SMILES): CC(C)(C)C1CCC(C(=O)Nc2nccs2)CC1
InChIKey: RWZBMBKXQPUQBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.41, ALogP 3.93, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O
InChIKey: CHAVSFBDTWHQRE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.38, ALogP 0.96, HBA 6, HBD 2, PSA 110.42, QED 0.76
Compound (SMILES): O=C(Cc1ccc(N2CCNC2=O)cc1)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: PQECBEMXTOMQEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 3, HBA 3, HBD 2, PSA 64.68, QED 0.82
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIKey: SCSCJXYBNJSKRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 2.56, HBA 7, HBD 1, PSA 98.48, QED 0.71
Compound (SMILES): CN1C(=O)c2cccc(NCCCCCCN3C(=O)c4ccccc4C3=O)c2C1=O
InChIKey: OKFGHRCWUGEFRV-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 405.45, ALogP 3.18, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@H](C)/C=C\CC(=O)OC
InChIKey: FRENSWPRYDRYLT-IMKMYNEFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.4, ALogP 3.45, HBA 7, HBD 0, PSA 97.13, QED 0.27
Compound (SMILES): Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(C)CCC2=O)cc1
InChIKey: HPCVDNKMWCLBJS-FQEVSTJZSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.55, ALogP 3.86, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1C
InChIKey: ZZHWQIDUZDBAAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 3.95, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COCCN(Cc1ccccc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: OIKKWQNUWATFPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.43, ALogP 4.35, HBA 3, HBD 1, PSA 34.06, QED 0.43
Compound (SMILES): FC(F)(F)COc1nc(N2CCCCC2)nc(N2CCNCC2)n1
InChIKey: GGALNTLGAZZKAF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.36, ALogP 1.21, HBA 7, HBD 1, PSA 66.41, QED 0.88
Compound (SMILES): Cc1cc(C)nc(Nc2cc([N+](=O)[O-])ccc2C)n1.Cl
InChIKey: NAXIZACSAGNBPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 3.05, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): CC(=O)c1sc2ccccc2c1OC(=O)c1ccco1
InChIKey: MYLXADGEQWLSJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.31, ALogP 3.92, HBA 5, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: SSDWKQMRZDPBEN-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 312.35, ALogP 3.86, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc(F)cc2)s1
InChIKey: DMQLHYKVDIRNQG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.42, ALogP 2.84, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CS(=O)(=O)c1ccc(F)cc1
InChIKey: CIGPWQVACSAITI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.37, ALogP 1.4, HBA 5, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): Cc1cc2ncn(CC(C)C)c2cc1C
InChIKey: AWAHGNMRURYVPD-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 202.3, ALogP 3.31, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1ccc(F)cc1
InChIKey: IMCTTYPKPVYSTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.25, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3ccccc3F)c(=O)c21
InChIKey: ZLLYXLNXZCRYQJ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.35, ALogP 2.67, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIKey: PUPGYVWPYRZTRC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.76, ALogP 3.64, HBA 8, HBD 0, PSA 134.58, QED 0.35
Compound (SMILES): COCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIKey: FUOUOCAKHQQTLW-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 314.41, ALogP 0.82, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)cc1
InChIKey: KXKWJQOYPCZNBK-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 451.53, ALogP 1.25, HBA 9, HBD 0, PSA 88.33, QED 0.55
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1cccs1
InChIKey: VSNDBKLNDMGCTD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.39, ALogP 4.23, HBA 5, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCCC(C)C4)oc3nc2c1
InChIKey: HQYNIIQMIIAZAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.38, ALogP 3.86, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIKey: CWKDJIZLRFMCGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.76, ALogP 3.16, HBA 5, HBD 0, PSA 62.76, QED 0.64