lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCCOc1ccccc1)c1[nH]nc2ccccc12
InChIKey: PJGUEFCQUFQFMV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.3, ALogP 2.8, HBA 4, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: NVJDZILUOKRVPF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.38, ALogP 2.44, HBA 4, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): CC(=O)c1ccc(N=C(S)Nc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1
InChIKey: KRZCXSGROUQHFY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 535.65, ALogP 4.52, HBA 7, HBD 3, PSA 114.56, QED 0.14
Compound (SMILES): COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)c(C#N)cc2c1
InChIKey: OWTHIHRUQJBGPQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.49, ALogP 4, HBA 5, HBD 0, PSA 66.22, QED 0.75
Compound (SMILES): NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIKey: KELJQNISZPELDA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.73, ALogP 1.68, HBA 2, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): CN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: UXNPKIAJFNEKGZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 428.47, ALogP 2.3, HBA 7, HBD 0, PSA 106.78, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: YOSZDYDIJIRNHF-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 307.35, ALogP 3.44, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2ccccc12)c1ccccc1
InChIKey: YILNAATVQIJIAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 4.86, HBA 4, HBD 1, PSA 50.7, QED 0.58
Compound (SMILES): CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C#N
InChIKey: MHMRCQPNANOZCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.44, ALogP 4.22, HBA 5, HBD 1, PSA 70.71, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2sccc2C)c([N+](=O)[O-])c1
InChIKey: MBQHDLARKZAXKD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.32, ALogP 3.23, HBA 5, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1[N+](=O)[O-]
InChIKey: RNAJPFRKAJSQHF-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 412.35, ALogP 2.57, HBA 8, HBD 1, PSA 137.98, QED 0.27
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIKey: YNCSWZUYXNYUGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 4.39, HBA 5, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): O=c1c2ccccc2nc2sc(Nc3cccc(C(F)(F)F)c3)nn12
InChIKey: MORJFGWXRGSJBK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.34, ALogP 4.07, HBA 6, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): CCOc1ccccc1CNc1ncnc2c1nc1n2CCCC1
InChIKey: KDGPRCHFTAKKJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.4, ALogP 3.17, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCC(CC)NC(=O)Nc1ccc(F)cc1F
InChIKey: FTBBEXLITBIFIG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.27, ALogP 3.27, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)cc1
InChIKey: JKILBFWBXCIJCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.56, ALogP 4.1, HBA 7, HBD 1, PSA 93.47, QED 0.45
Compound (SMILES): CNc1c([N+](=O)[O-])cnn1-c1ccc(F)cc1
InChIKey: IACKOUDXMVVXPF-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 236.21, ALogP 1.96, HBA 5, HBD 1, PSA 72.99, QED 0.65
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIKey: HUWGGKLIZMUAFQ-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 434.54, ALogP 3.39, HBA 6, HBD 1, PSA 76.34, QED 0.64
Compound (SMILES): Cc1cc(C(C)(C)C)cc(CNC2CCCCC2)c1O
InChIKey: DVMJYVSFWOSELO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.44, ALogP 4.42, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1ccc(C)c(OCCCCCn2ccnc2)c1
InChIKey: APBHFMBWFNWTEH-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 258.36, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: KJCNATKCIFXQBY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.7, ALogP 0.27, HBA 6, HBD 2, PSA 127.64, QED 0.44
Compound (SMILES): Cc1cc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc12
InChIKey: NGOJKXJJYRSDPJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.55, ALogP 2.78, HBA 7, HBD 2, PSA 114.08, QED 0.43
Compound (SMILES): CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(C)CC4)ncn3n2)cc1
InChIKey: LKDWDALBKJFWMZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.55, ALogP 0.87, HBA 8, HBD 1, PSA 87.77, QED 0.53
Compound (SMILES): CCOc1cccc(CN2CCCC(N3CCc4ccccc4C3)C2)c1O
InChIKey: FXBWUMYZDFNSIT-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 366.5, ALogP 3.81, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)Nc3cccc(F)c3)ccc12
InChIKey: SPRBLYYRWOQUCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.33, ALogP 2.79, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cc1cc2n(n1)C(c1ccccc1Cl)Nc1ccccc1-2
InChIKey: VOSCGFYSRVRRKS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.77, ALogP 4.48, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC
InChIKey: KEHRETNXCOJDQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.56, ALogP 5.28, HBA 7, HBD 2, PSA 90.3, QED 0.37
Compound (SMILES): CC(C)N1CSC(=S)N(Cc2ccccc2)C1
InChIKey: UNAZWQQECWZDDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.44, ALogP 3.15, HBA 3, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1nnc(-c2ccccc2)o1
InChIKey: LOFPBEUCAOSEMV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.54, ALogP 6.63, HBA 6, HBD 0, PSA 75.6, QED 0.27
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
InChIKey: HXNGWDJTGXLNRD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.79, ALogP 2.34, HBA 7, HBD 0, PSA 83.31, QED 0.72
Compound (SMILES): Cc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1
InChIKey: FIWKTLUWUAWDED-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.19, ALogP 3.29, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): CCOc1cc(-c2ccc(OC(=O)c3ccccc3F)cc2)cc(=O)c2c(C)oc(C)c12
InChIKey: YNNSCAXRTKKBPC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.45, ALogP 5.83, HBA 5, HBD 0, PSA 65.74, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2SC(Nc3ccc(C)cc3C)=C(C(=O)NC(C)COC)C2=N)c1
InChIKey: BXVOMTKLGQDGTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 587.77, ALogP 3.88, HBA 8, HBD 4, PSA 140.69, QED 0.3
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)c2ccco2)c1N
InChIKey: CHFXUQXSQYMXAD-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 493.52, ALogP 3.26, HBA 7, HBD 3, PSA 144.55, QED 0.34
Compound (SMILES): O=C1CCCC=C1[C@@H](O)C1CCCCC1
InChIKey: LPYZYGONAYAVEQ-ZDUSSCGKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 208.3, ALogP 2.61, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NCC2CCCO2)cs1
InChIKey: CDVOUCGJZSXISI-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.45, ALogP 2.01, HBA 4, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): CCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SC(C)C2
InChIKey: SHRXVYJACCCYQU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.49, ALogP 1.25, HBA 7, HBD 0, PSA 64.43, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1
InChIKey: VWCDWUQKHYYSSR-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 336.4, ALogP 1.83, HBA 6, HBD 1, PSA 89.93, QED 0.79
Compound (SMILES): O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: WZNIABDDMYGFJI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.48, ALogP 3.42, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCN(CC)CC3)sc2c1
InChIKey: KBTJVHWRSIBIJL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.47, ALogP 2.27, HBA 6, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Cc1cccc(N(Cc2cc3cc(C)ccc3nc2O)C(=O)c2cccs2)c1
InChIKey: DJZPAFNUKDGIDO-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 388.49, ALogP 5.47, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): O=C(NCc1cccnc1)Nc1cccc(NC(=O)NCc2cccnc2)c1F
InChIKey: RPXLHFKLEKPZBK-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 394.41, ALogP 3.26, HBA 4, HBD 4, PSA 108.04, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1
InChIKey: WXXCWELNNOIETM-QYXWGXCQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.44, ALogP 2.42, HBA 7, HBD 1, PSA 84.48, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(COC(=O)c2cccc(N(C)C)c2)NC(=O)NC1C
InChIKey: SAYXIFSQKBKQLT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.4, ALogP 1.43, HBA 6, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: NLZSMWXSSYKHLL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.81, ALogP 4.38, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): COC(=O)C(C)n1cnc2c(nnn2-c2ccc(OC)cc2)c1=O
InChIKey: KWQGHCNQXPVQEL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.32, ALogP 0.72, HBA 9, HBD 0, PSA 101.13, QED 0.65
Compound (SMILES): O=C1NC(=O)C(=CNc2cc(F)cc(F)c2)C(=O)N1
InChIKey: MNNRQJIANHTQFA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.19, ALogP 0.63, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1Cc1ccccc1
InChIKey: NOLIVVITMKSPHK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.35, ALogP 3.42, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1cccc(Cl)c1
InChIKey: HIKMJKQGBBIOCN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.84, ALogP 4.03, HBA 4, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: CZXYSJYIXZQXRG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.31, ALogP 2.65, HBA 5, HBD 0, PSA 62.76, QED 0.64
Compound (SMILES): CCN(CC)c1nn2c(=O)c(C(=O)NCc3ccc(N(C)C)cc3)cnc2s1
InChIKey: RACUGOYGDCISSE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.51, ALogP 1.99, HBA 8, HBD 1, PSA 82.84, QED 0.65
Compound (SMILES): CCOC(=O)c1c(Oc2ccc(C(=O)OC)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: DHYROFUUKOXFOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.48, ALogP 5.57, HBA 7, HBD 0, PSA 87.61, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2nc(C)cc(O)n2)s1
InChIKey: GKFPRIAIPJDOCX-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 369.43, ALogP 1.18, HBA 10, HBD 2, PSA 127.19, QED 0.42
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1ccccc1
InChIKey: WQBDHSKBYRWNNN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1C
InChIKey: PXJLCUCNAHNABV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 5.11, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1cc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)c(C)cc1[N+](=O)[O-]
InChIKey: IBCFDRCXDOTMOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.48, ALogP 4.34, HBA 7, HBD 1, PSA 107.77, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: FVNKTTNFZIEPLK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 3.65, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: OXEOALIFDWRIMK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 1.44, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): Cc1c(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: PRJATLHOPVWDCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.42, ALogP 2.58, HBA 8, HBD 1, PSA 110.02, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C
InChIKey: BEGHNDFFGGVERU-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 450.61, ALogP 5.25, HBA 5, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)nc(O)c12
InChIKey: FTJVAKULDSCYLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.62, ALogP 3.21, HBA 9, HBD 4, PSA 158.58, QED 0.28
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: MJAFQVWRTNXIHR-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 491.57, ALogP 2.76, HBA 8, HBD 1, PSA 129.24, QED 0.46
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: OWDIHOQHCDPEGA-PCCBWWKXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.48, ALogP 3.67, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2ccc(-n3cnnn3)cc2)n1
InChIKey: XOGCPQKIXHFAQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.37, ALogP 1.59, HBA 9, HBD 1, PSA 116.3, QED 0.57
Compound (SMILES): COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NCc2cccs2)c2ccccc21
InChIKey: LOSWZPVVHSHANR-XDJHFCHBSA-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 457.56, ALogP 5.01, HBA 6, HBD 1, PSA 76.28, QED 0.28
Compound (SMILES): c1ccc(CNc2nc3c(-c4ccccc4)nnn3c3ccccc23)cc1
InChIKey: POVYDLRZMJCNCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccncc1
InChIKey: VCIYUZGFGVTYRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.48, ALogP 1.8, HBA 9, HBD 1, PSA 99.63, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
InChIKey: VVCQYAOMTCMKAB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.91, ALogP 4.24, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: OFWCBKFOXFDIHH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 5.13, HBA 5, HBD 1, PSA 48.31, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
InChIKey: WPFPJXRCRJKPOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.43, ALogP 2.55, HBA 7, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1
InChIKey: COCRNTYWWLPPGR-LFIBNONCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.38, ALogP 3.7, HBA 5, HBD 1, PSA 91.42, QED 0.74
Compound (SMILES): CC12CC(NC(=O)N1CCc1ccccc1)c1ccccc1O2
InChIKey: XXYBMLOAIVMBCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 3.49, HBA 2, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: QVDCXKXPGOYDKI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.48, ALogP 5.15, HBA 4, HBD 2, PSA 74.58, QED 0.77
Compound (SMILES): COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1.Cl
InChIKey: PRJOJQUUBHDNPI-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 406.49, ALogP 2.02, HBA 7, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3cc(=O)n4ccccc4n3)n2)cc1
InChIKey: YSNCEYFOJVDKMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 1.98, HBA 7, HBD 0, PSA 78.49, QED 0.56
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: QHJBKEQWTVONSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.38, ALogP 4.07, HBA 6, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(Cl)cc21
InChIKey: ZDNLLBXUMNQYIL-QBFSEMIESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.92, ALogP 3.35, HBA 6, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cn1cc(/C=C/C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1
InChIKey: JZHDUBJMOGCWAY-KPKJPENVSA-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 379.5, ALogP 3.85, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1C#N
InChIKey: DGRHUXAMLHDBMP-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 385.45, ALogP 2.91, HBA 7, HBD 1, PSA 93.47, QED 0.76
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)OC1CCCCC1
InChIKey: WJVDRVKZRSDMSC-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 408.96, ALogP 4.53, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCOC(=O)NC(=O)c1cn(Nc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIKey: MRECCXZFPFVKAQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.72, ALogP 1.37, HBA 8, HBD 3, PSA 135.18, QED 0.68
Compound (SMILES): CC(O)[C@H]1CNCCN1CC1(c2ccccc2)CC1
InChIKey: DWUNLXVGULQRSB-AWKYBWMHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 260.38, ALogP 1.37, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)NCc2cccn2Cc2ccccc2)cc1
InChIKey: MDKVLBODMJFCOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 3.96, HBA 4, HBD 2, PSA 72.36, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC[C@H]1CO
InChIKey: PSQYVEQCIQLMDF-XEHSLEBBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 231.29, ALogP 1.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: VFNYVBWPLZDDEQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.39, ALogP 5.22, HBA 5, HBD 2, PSA 66.74, QED 0.5
Compound (SMILES): O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NC1CC1
InChIKey: NWMFFXZEDJMYMX-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 377.49, ALogP 2.29, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCCCc1cc(-c2nnc(S)o2)c2ccccc2n1
InChIKey: HNTRHPHSXKKCGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.37, ALogP 3.92, HBA 5, HBD 1, PSA 51.81, QED 0.74
Compound (SMILES): Cc1ccc(C(C)N=C(S)NC2CCCCC2)cc1C
InChIKey: UFPZQXYXHNHICV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.48, ALogP 4.57, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cc1c(NC(=O)C2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: NNLVPGMWKLFZSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.5, ALogP 2.79, HBA 6, HBD 1, PSA 76.34, QED 0.72