lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIKey: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) using Tyr2 peptide substrate after 2 hrs by FRET-based Z'-lyte assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6/RET (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 180.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) by kinase hotspot assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) expressed in mouse BaF3 cells assessed as cell growth inhibition incubated for 20 mins by TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated for 1 hrs by FRET based Z-LYTE assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human BCR-ABL1 using Tyr2 peptide as substrate incubated for 1 hrs in presence of asciminib by FRET based Z-LYTE assay
Measurement: EC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 T315I mutant using Tyr2 peptide as substrate incubated for 1 hrs by FRET based Z-LYTE assay
Measurement: EC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 T315I mutant using Tyr2 peptide as substrate incubated for 1 hrs in presence of asciminib by FRET based Z-LYTE assay
Measurement: EC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71542 nM (pChEMBL 4.144999980926514)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2ccc3nnc(C)n3n2)n1
InChIKey: WBEHZOSPCLOZLD-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 228.26, ALogP 1.24, HBA 6, HBD 0, PSA 60.9, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: AGLJWEPJTKBTAK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.48, ALogP 1.73, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIKey: FFMWZMLCGOGPOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.6, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIKey: NZNBAVDKVCPHSF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 13569 nM (pChEMBL 4.869999885559082)
Descriptors: MW 368.78, ALogP 3.36, HBA 3, HBD 2, PSA 90.47, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCCCCC2)cc1
InChIKey: ZDTLMWZMYBRHMP-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.96, ALogP 5.52, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): Cn1cc(Cl)c(-c2nc3ccccc3[nH]2)n1
InChIKey: XTOCCLCPTCJYEU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.67, ALogP 2.62, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XMWJQBFSIQQUGY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.51, ALogP 3.11, HBA 5, HBD 1, PSA 100.62, QED 0.72
Compound (SMILES): N#Cc1cnc2c(-c3ccccc3)c(-c3ccccc3)nn2c1N
InChIKey: XTONNLKORBIHPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 3.52, HBA 5, HBD 1, PSA 80, QED 0.61
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: WHKDWBKHLZMRDO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.55, ALogP 3.17, HBA 6, HBD 1, PSA 103.7, QED 0.64
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIKey: XBBDACCLCFWBSI-ZETCQYMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49
Compound (SMILES): O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: XHMNTFYHXUBTJX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.78, ALogP 2.54, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(C2CC(=O)N(c3cccc(Br)c3)C2=O)CC1
InChIKey: HIBKDYUUKIDCLO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.33, ALogP 2.91, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): CC1CN(C(=O)c2cccs2)CC(C)O1
InChIKey: JBOMQGRGBPERPS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.31, ALogP 2, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): N#CC1=C2SCN(C3CCCCC3)CN2C(=O)CC1c1ccc(Br)cc1
InChIKey: LCVGJNIKFGEUMF-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 432.39, ALogP 4.8, HBA 4, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc2c1=O
InChIKey: HGZCITMLJAIAPL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.51, ALogP 3.37, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: ZTCYQUWMIHXYDP-DAXSKMNVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.53, ALogP 4.49, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)Nc1nn[nH]n1
InChIKey: JQPUBNHMTIDUHF-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 217.23, ALogP 0.77, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1ccccc1
InChIKey: GWCIQQNCXLOMKA-NDEPHWFRSA-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 478.6, ALogP 5.36, HBA 5, HBD 2, PSA 69.72, QED 0.35
Compound (SMILES): CNC(=O)C1(C)C=CC2(CCCCC2)N1C(C)=O
InChIKey: JOCLDERNCXRSGO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 250.34, ALogP 1.61, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIKey: HDXMEEWNFIOXIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.3, ALogP 3.25, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): Nc1cc(=O)[nH]c(=S)n1-c1ccccc1
InChIKey: QVQJHSJTBJOIPP-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 219.27, ALogP 1.48, HBA 4, HBD 2, PSA 63.81, QED 0.71
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-FLHBEMFHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: HEQCVKVKKBIQIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.26, ALogP 2.3, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)cc1
InChIKey: FNKBUHFZXGMGNX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
InChIKey: RYQOGSFEJBUZBX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.44, ALogP 4.42, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COC(=O)c1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1
InChIKey: ORXIDJDSDPCPQW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.32, ALogP 2.29, HBA 6, HBD 0, PSA 82.14, QED 0.63
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: BZNQWNLVDGOABC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.35, ALogP 1.32, HBA 8, HBD 0, PSA 82.79, QED 0.61
Compound (SMILES): COC(=O)c1cc(-c2ccc(NC(C)=O)cc2)nc2ccccc12
InChIKey: VAALSUBKGWORHC-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 320.35, ALogP 3.65, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1
InChIKey: PFIZFTCBEZUINU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 1.88, HBA 8, HBD 2, PSA 91.6, QED 0.7
Compound (SMILES): Oc1ccc(Cl)cc1Cc1ccccc1
InChIKey: NCKMMSIFQUPKCK-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 218.68, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: ACDDAJZIJAAEON-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.27, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): O=C(Nc1ccc(COc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: JGFAFLDHQWIROX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.36, ALogP 4.43, HBA 4, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): CCCC(=O)OCC(=O)Nc1ccccc1C#N
InChIKey: RNABYIDSKIGYOJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.27, ALogP 1.84, HBA 4, HBD 1, PSA 79.19, QED 0.8
Compound (SMILES): CC(C)CC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: WBFDNGMBMNSBKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.4, ALogP 3.71, HBA 1, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: SZBYGOAKJVWDOK-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 234.3, ALogP 0.36, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: QOQXCJOPNGSAHK-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 422.62, ALogP 4.06, HBA 6, HBD 1, PSA 68.29, QED 0.51
Compound (SMILES): CCCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCCC)cc2C1=O
InChIKey: QNQPKIRDJPKNOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.39, ALogP 2.58, HBA 6, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1
InChIKey: SIBQEDIQAPAOSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIKey: NABCPNHDGMVFAT-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 338.47, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cc1ccc(SCC(=O)NCc2ccc(F)cc2)cc1
InChIKey: ZEIXHTBGSLJRNG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.38, ALogP 3.54, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1C2(C)OCC(C#N)(C(=N)O2)C1(C#N)C#N
InChIKey: ODRWBZAABDXWPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.23, ALogP 0.92, HBA 6, HBD 1, PSA 113.68, QED 0.66
Compound (SMILES): COCCn1nnnc1C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: FJQMEOHVUQPIET-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.52, ALogP 1.96, HBA 9, HBD 0, PSA 77.77, QED 0.53
Compound (SMILES): COc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1
InChIKey: JFCUIBUTWMDABO-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 285.3, ALogP 1.04, HBA 6, HBD 0, PSA 58.16, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)CCSc1nc(C)cc(C)n1
InChIKey: XKBWZKQVTOAQRD-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 317.41, ALogP 3.22, HBA 5, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): CN1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NCJZIFYGHJDZTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.44, ALogP 2.16, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2nc[nH]n2)cc1
InChIKey: YPHTXBIQPDWTSB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 276.3, ALogP 1.61, HBA 5, HBD 2, PSA 89.13, QED 0.75
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1
InChIKey: CUQOPNSQEJYQLQ-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 434.49, ALogP 5.57, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c(OC)c1OC
InChIKey: PGBPTDWJSOXTRN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.5, ALogP 3.17, HBA 7, HBD 1, PSA 83.2, QED 0.41
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)c2ccoc2C)s1
InChIKey: CKJLLUXMXMSKGF-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 292.36, ALogP 2.95, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: DGDRGFZSXJAFLE-UOWMMUHJSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 755.77, ALogP 3.94, HBA 16, HBD 0, PSA 190.01, QED 0.08
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)Nc3cccc(OC)c3)c3ccccc23)cc1
InChIKey: HMAZSRNVNQIHKM-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 399.45, ALogP 5.25, HBA 5, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2Cc2cc(C)no2)cc1
InChIKey: JAVIRMPXAMKXTN-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 386.45, ALogP 4.13, HBA 5, HBD 1, PSA 72.95, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCN3CCOCC3)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: URIHEVKCBIAART-UHFFFAOYSA-M
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 447.6, ALogP 4.75, HBA 4, HBD 0, PSA 34.81, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCCN2CCCC2)cc1.Cl
InChIKey: AEPRJTWCGLZJGE-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 248.33, ALogP 1.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccc(F)cc2)cc1OC
InChIKey: JXULBXDVMDBKIV-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 337.73, ALogP 3.53, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3O)[nH]n2)cc1
InChIKey: JKWGQIKKVNGSSL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.33, ALogP 4.07, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: IDWVIKUWKCPSKG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.36, ALogP 1.48, HBA 5, HBD 1, PSA 81.06, QED 0.91
Compound (SMILES): O=C(CN1CCC(C(=O)O)CC1)Nc1ccccc1Oc1ccccc1
InChIKey: DRGCOKHCPQEOLA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.41, ALogP 3.21, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): Cc1cc(C)c(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1C
InChIKey: USRORBOLLJWNMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.02, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIKey: OHPXLGAVCLQUJW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 262.38, ALogP 3.53, HBA 3, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: JVODHJDPZFQYJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.33, ALogP 2.08, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIKey: GJTMSHKGCAACOH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.3, ALogP 1.33, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): Cc1ccc(SCC(=O)c2cc(C)c(O)c(C)c2)cc1
InChIKey: KXBPBFMJLNZSRT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.4, ALogP 4.29, HBA 3, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cn1c(SCC(=O)N2CCc3ccccc32)nc2cccnc21
InChIKey: LBSZNNAVIDGYIT-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 324.41, ALogP 2.65, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): Cc1cccc(CN2CCN(CC(=O)Nc3c(C)cccc3C)S2(=O)=O)c1
InChIKey: WXCATCUMEYXUII-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.51, ALogP 2.61, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCCCOC
InChIKey: PZBVKNNXQXXEHQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.62, ALogP 3.53, HBA 7, HBD 2, PSA 79.65, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: MSWSBXMWECGPAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.42, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3cccc(F)c3)o2)c1
InChIKey: NIGSVUNUCMDERC-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 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N1
InChIKey: CJTPQOPVVDDZST-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 422.51, ALogP 4.18, HBA 6, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
InChIKey: UDKABVSQKJNZBH-DWNQPYOZSA-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 396.53, ALogP 4.74, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: PFGCTRCSJUPOGA-BUHFOSPRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.47, ALogP 4.22, HBA 6, HBD 2, PSA 138.05, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2Cl)no1
InChIKey: GIMKWKFNPFGPJZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.67, ALogP 3.28, HBA 3, HBD 2, PSA 67.16, QED 0.86
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1OC
InChIKey: PDKPOMBVORPADQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.5, ALogP 2.69, HBA 7, HBD 0, PSA 69.7, QED 0.64
Compound (SMILES): CCOc1ccc2nc(Cl)sc2c1
InChIKey: OJRYLNVGOPEAEP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 213.69, ALogP 3.35, HBA 3, HBD 0, PSA 22.12, QED 0.76