lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1
InChIKey: SCZZHMBFGGVGDZ-BOPFTXTBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.39, ALogP 3.07, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: RCLFLJSSFWROMF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 7739 nM (pChEMBL 5.110000133514404)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIKey: QBGNBCNFOZTKHI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1
InChIKey: XBXPQKCYCQFVCK-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 421.33, ALogP 5.29, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1
InChIKey: WHZAVWFYHFQBTH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.41, ALogP 3.85, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CC1(C)CC(=O)C=C(NC2=CC3OC(c4ccccc4)OCC3OC2=O)C1
InChIKey: FJBVTNQRXYGGMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 2.77, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Clc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: BTOQWDRFJMDMEZ-VAWYXSNFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: YWCSZAIDMGDGMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.58, ALogP 4.79, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: DAQPBWLCOLAKPG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  76176 nM (pChEMBL 4.118000030517578)
Descriptors: MW 413.3, ALogP 4.22, HBA 6, HBD 1, PSA 76.86, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)/C=C/c2ccco2)n1
InChIKey: YUFJMFXVUUMVCA-GFULKKFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.35, ALogP 3.57, HBA 5, HBD 2, PSA 97.37, QED 0.66
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)C1c1ccco1
InChIKey: JKIMHFDUQLHSGD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 5.65, HBA 5, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32
InChIKey: PQUSMSKDJBVHID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIKey: ZFWWKLJAMKVFFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 1.61, HBA 9, HBD 1, PSA 104.91, QED 0.53
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: MXCJFYHXBSNHQY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.36, ALogP 4.25, HBA 5, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: VOZQQZHMIYXGIT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.42, ALogP 2.78, HBA 6, HBD 2, PSA 109.62, QED 0.57
Compound (SMILES): CCc1cc(C(c2ccccc2OC)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: AXIPXQWHTQSKNC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.58, ALogP 4.99, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC
InChIKey: SAVRRISSMPTKQV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.52, ALogP 4.78, HBA 8, HBD 1, PSA 104.55, QED 0.42
Compound (SMILES): O=Cc1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: ZPOXHEZPUFKFGC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.68, ALogP 4.27, HBA 4, HBD 1, PSA 62.02, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])C(=O)NC2=S)cc1
InChIKey: HIDMRGKPCRILQV-ANSBUGDOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.42, ALogP 2.99, HBA 6, HBD 1, PSA 101.78, QED 0.27
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1
InChIKey: NEFKVRDLCZFKED-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.42, ALogP 2.46, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): C1CCC(c2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)CC1
InChIKey: SNZYTTZBDBQBPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.42, ALogP 3.11, HBA 6, HBD 1, PSA 71.76, QED 0.79
Compound (SMILES): Nc1nnc2c(n1)CCCC2
InChIKey: KXHIWWKCYUHDPK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 0.33, HBA 4, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
InChIKey: DCDKMESAFQTANT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 4.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): Cc1c(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: KSSFYUBKFPEFLX-HMMYKYKNSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 447.56, ALogP 3.15, HBA 6, HBD 0, PSA 53.72, QED 0.45
Compound (SMILES): COc1ccc(CCn2c(NN=C3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: VURDQIBBVCAVAT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 410.48, ALogP 2.41, HBA 8, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIKey: VUHZMDBVQNBNIK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.36, ALogP 1.36, HBA 7, HBD 0, PSA 84.47, QED 0.4
Compound (SMILES): O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccn1
InChIKey: ZPPPXNDLBGFMNT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.43, ALogP 1.67, HBA 7, HBD 2, PSA 90.04, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccs2)n1
InChIKey: NDCQNOSPHOIKSV-BQYQJAHWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.32, ALogP 3.1, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\C(=O)c1cccs1
InChIKey: CUXJHQSDEDMQMM-FLIBITNWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccccc2Cl)c2nnnn2C(C)(C)C)CC1.Cl
InChIKey: JNXAICPXKQMTEB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.98, ALogP 4, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: JONSZNRJFUOKMD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 340.42, ALogP 4.87, HBA 4, HBD 0, PSA 42.85, QED 0.38
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 4.71, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: GESLARNEPMRIAU-AATRIKPKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.67, ALogP 3.88, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: BQLBXGYOYZGYER-LRVNMVSOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.46, ALogP 4.19, HBA 7, HBD 1, PSA 95.16, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1
InChIKey: JAMKGUQXTQHPSZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.66, HBA 6, HBD 1, PSA 80.38, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3[nH]c(O)nc3c2)n1
InChIKey: MHMFKLGVIYTENA-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 371.4, ALogP 3.76, HBA 7, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: QAZNHJGBVYATQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.57, ALogP 3.55, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl
InChIKey: TVEMCWDCOUVOPM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.01, ALogP 4.59, HBA 2, HBD 1, PSA 49.93, QED 0.64
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
InChIKey: SGUDOLPTULDWPK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.45, ALogP 3.65, HBA 5, HBD 1, PSA 41.68, QED 0.94
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIKey: SMKHWBBDIZIBLD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.26, ALogP 2.24, HBA 3, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: NIMJHEAIMDHTQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: RLRGTTLJIJLKIF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.29, ALogP 4.11, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIKey: APHVYXJZVANHDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 304.2, ALogP 2.83, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Cl.Oc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1
InChIKey: URSKKBYNXQNSMI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5950 nM (pChEMBL 5.224999904632568)
Descriptors: MW 375.48, ALogP 3.64, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIKey: AOHMMEBLWDBNPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.54, ALogP 3.91, HBA 5, HBD 1, PSA 87.42, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(C(=O)c2ccccc2)o1
InChIKey: IUIBKDKWQPVVPJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  19510 nM (pChEMBL 4.710000038146973)
Descriptors: MW 307.31, ALogP 3.47, HBA 4, HBD 2, PSA 79.54, QED 0.57
Compound (SMILES): CCCc1cc(-c2[nH]nc(C(=O)OCC)c2-c2cscn2)c(O)cc1O
InChIKey: OKVIAYAICWTXBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.43, ALogP 3.74, HBA 7, HBD 3, PSA 108.33, QED 0.57
Compound (SMILES): Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1
InChIKey: XULDIJYOGKVNID-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 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)ccc1O
InChIKey: BENCJXKELSLPQJ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: AZLSXDRFOWQWMJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(=O)O)c2)sc2nc3c(cc12)CCCC3
InChIKey: DUQSCZAXIRNPSJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): C=CCn1c(N)c(C(=O)NCCC2=CCCCC2)sc1=S
InChIKey: ITSPTGJFRDJYMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.49, ALogP 3.67, HBA 5, HBD 2, PSA 60.05, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1
InChIKey: VKPYWMXYHBZCAN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: HJJSKOZCACIANW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.79, ALogP 3.71, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-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 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1
InChIKey: UBPUFJUMTJUBND-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.31, ALogP 2.49, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65
Compound (SMILES): Cc1cc(O)nc(S/C=C/c2ccccc2)n1
InChIKey: FDEIXCIVOCVFTJ-BQYQJAHWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.32, ALogP 3.25, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: SDQTZGAUBKXPKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.83, ALogP 4.17, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: LYSBXNWHQJCFHP-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 371.4, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIKey: IPBPIXNLSBVMCK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 22540 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.28, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O
InChIKey: VFOREMAZXBGDOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.49, ALogP 3.64, HBA 8, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1
InChIKey: PFPORCXOCGBIOO-MYFVLZFPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1cc2c(C)c(C)c(O)nc2cc1N
InChIKey: GSPDIHHLHQTKJB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 202.26, ALogP 2.45, HBA 3, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O
InChIKey: UOMISYZJBCMESV-VBKFSLOCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.41, ALogP 2.03, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CN1c2ccccc2C(O)=C(C(S)=Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIKey: LXMFPEBNMMSROW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 398.87, ALogP 4.15, HBA 4, HBD 2, PSA 69.97, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1c(F)cccc1Cl
InChIKey: KTFNZBKMYDBHNZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.77, ALogP 3.09, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2csc(NNC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: RNCKVWICHWFBNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.27, ALogP 4.2, HBA 5, HBD 2, PSA 77.81, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: GZLZCHMVYKPCEN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.33, ALogP 2.18, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: NHGLRJZOSKWTRG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.4, ALogP 4.99, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(c2c(F)cc3[nH]c(S)nc3c2Br)CC1
InChIKey: YKVJSGZRKACCKK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.28, ALogP 3.03, HBA 5, HBD 2, PSA 61.46, QED 0.76
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(C)c2O)c1-c1cnn(-c2ccccc2)c1
InChIKey: HTOYZTFBMWBZTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 3.96, HBA 5, HBD 3, PSA 86.96, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1
InChIKey: OFOQRUGUYSEKGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.16, ALogP 2.47, HBA 6, HBD 1, PSA 77.75, QED 0.76
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccco1
InChIKey: SKJKXHNGEREEAU-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.31, ALogP 0.93, HBA 5, HBD 4, PSA 103.6, QED 0.49
Compound (SMILES): CCCCCCn1c(-c2ccco2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: VUVJDBOLIWGREG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 394.43, ALogP 4.35, HBA 7, HBD 0, PSA 87.47, QED 0.34
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CC4CCCO4)c3nc12
InChIKey: XPXWHWPEIBBBCJ-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Binding affinity to Serratia marcescens chitinase b catalytic domain overexpressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.5, ALogP 1.94, HBA 8, HBD 2, PSA 114.37, QED 0.46
Compound (SMILES): Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
InChIKey: LAZKNAIDXUVRLT-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 295.39, ALogP 3.82, HBA 4, HBD 0, PSA 34.2, QED 0.74
Compound (SMILES): N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
InChIKey: SSWVPYMSHHEYAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 1.87, HBA 7, HBD 2, PSA 108.09, QED 0.87
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIKey: IZKCOKXYSNMZPX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.41, HBA 6, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): COc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: NJEQJUNOWLUBFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.43, ALogP 2.58, HBA 9, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1
InChIKey: AOLUXCPBFADWFK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.54, ALogP 3.35, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCc1cc(C(=O)COc2ccccc2F)c(O)cc1O
InChIKey: UIPCORYGHWFKKA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.29, ALogP 3.06, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CC(=O)N(C(C)=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: JGEFVPMVNLYHAB-GHXNOFRVSA-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 354.84, ALogP 2.85, HBA 5, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)N1CCOCC1
InChIKey: UVTGFBZARMYBIL-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 = 7388 nM (pChEMBL 5.130000114440918)
Descriptors: MW 369.24, ALogP 3.34, HBA 4, HBD 2, PSA 73.21, QED 0.6
Compound (SMILES): Nc1c(C(=O)c2ccc(Br)s2)oc2ccccc12
InChIKey: UHWVSUDPAPFTIL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.18, ALogP 4.07, HBA 4, HBD 1, PSA 56.23, QED 0.72
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIKey: OJBRATZILNJMRG-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.4, ALogP 2.31, HBA 7, HBD 2, PSA 118.08, QED 0.87
Compound (SMILES): CC[n+]1c(C)sc2sc3ccccc3c21.[I-]
InChIKey: RDKHBYIUDLPPQO-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.37, ALogP 3.73, HBA 2, HBD 0, PSA 3.88, QED 0.56
Compound (SMILES): CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1
InChIKey: VYSPHADEYKHZOS-XFXZXTDPSA-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 360.42, ALogP 4.58, HBA 7, HBD 0, PSA 85.71, QED 0.45
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: ITVQPWMHJQULOF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 0, PSA 61.12, QED 0.47
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: DJVDHCPOUXJFCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.54, ALogP 2.88, HBA 6, HBD 1, PSA 88.48, QED 0.67
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YYKXXMKEOWTYJK-HJWRWDBZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.31, ALogP 3.23, HBA 5, HBD 1, PSA 56.79, QED 0.68