lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Br)s1
InChIKey: OAJKHSVQAPNONI-LCYFTJDESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.24, ALogP 4.32, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1ccccc1C(N)=O
InChIKey: UJAUIHNBMJHTSW-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 228.27, ALogP 0.55, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC
InChIKey: ZCDNRPPFBQDQHR-SSYATKPKSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  27290 nM (pChEMBL 4.564000129699707)
Descriptors: MW 666.72, ALogP 4.7, HBA 12, HBD 1, PSA 144.08, QED 0.19
Compound (SMILES): CCCCc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UEWLNDRTVCSROZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 360.48, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12
InChIKey: CQRWZLUKOOUZNU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.35, ALogP 4.9, HBA 1, HBD 2, PSA 36.02, QED 0.81
Compound (SMILES): O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1ccc2ccccc2c1
InChIKey: YBCFXEXIXKNMBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.3, ALogP 3.7, HBA 4, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: JIRFXDOLQQEDQU-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 377.44, ALogP 2.25, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COc1ccc(-c2c(NC(=O)c3ccco3)n(C)c3ccccc3c2=O)cc1
InChIKey: GTKCLYOSMLXSSR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 374.4, ALogP 4.06, HBA 5, HBD 1, PSA 73.47, QED 0.58
Compound (SMILES): COc1ccc(C2=Nc3cc(C)ccc3OC2)cc1
InChIKey: IJSRZRBTLZHKOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.3, ALogP 3.52, HBA 3, HBD 0, PSA 30.82, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cncnc1NC1CC1
InChIKey: BWYQAWCQPBYNKF-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 230.27, ALogP 2.32, HBA 5, HBD 1, PSA 63.84, QED 0.88
Compound (SMILES): CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIKey: SOGFJQLZLRYRKC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.78, ALogP 0.93, HBA 5, HBD 1, PSA 61.34, QED 0.89
Compound (SMILES): O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O
InChIKey: SXKZYIVFRYLGGF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 1.87, HBA 6, HBD 0, PSA 74.08, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N[S+]([O-])C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HEBAKVORTLQUOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.48, ALogP 3.91, HBA 4, HBD 1, PSA 61.39, QED 0.65
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1
InChIKey: DINSINZNUWRYTA-UHFFFAOYSA-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 342.42, ALogP 2.09, HBA 6, HBD 2, PSA 79.6, QED 0.89
Compound (SMILES): COC(=O)c1ccc2c(=O)n(NC(C)=O)c(=S)[nH]c2c1
InChIKey: JBHJWZDKMWGYMV-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 293.3, ALogP 0.94, HBA 6, HBD 2, PSA 93.19, QED 0.63
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccc(Cl)cc2Cl)C(c2ccccc2)=N1
InChIKey: ZWQKORGVQOBKAZ-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 406.34, ALogP 5.3, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CCCOc1ccc(C)cc1
InChIKey: GKTNJUKXKXHJMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.71, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): CCC(C)NC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1
InChIKey: DCDYNOIAIQMOPO-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 448.57, ALogP 5.44, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(O)C(Br)CBr
InChIKey: ZMYAKSMZTVWUJB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.87, ALogP 1.23, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)c1
InChIKey: XQEPRBSXMBWBMG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.44, ALogP 0.82, HBA 8, HBD 1, PSA 110.72, QED 0.76
Compound (SMILES): COc1ccc(CCN(C)Cc2ccncc2)cc1OC
InChIKey: DLJDBOHKUOFCDL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 286.38, ALogP 2.77, HBA 4, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O
InChIKey: IEFNOLTZLVHFES-WOJGMQOQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.45, ALogP 4.41, HBA 5, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: ZQKJSULRTLWGEI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.17, ALogP 1.6, HBA 6, HBD 2, PSA 133.15, QED 0.6
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIKey: TVEGMKAETPLACN-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 = 7390.2 nM (pChEMBL 5.130000114440918)
Descriptors: MW 409.44, ALogP 2.38, HBA 5, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): Cc1oc(-c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc1CSc1ccccc1
InChIKey: WSFHBBVSMJIUIQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.5, ALogP 7.21, HBA 4, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: XEFGZFAMNGLRNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.34, ALogP 3.77, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(ON=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: CQIDFIGQOYTEDL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.35, ALogP 3.41, HBA 6, HBD 0, PSA 85.04, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1
InChIKey: XQATUKYXBVXJAS-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 451.52, ALogP 3.46, HBA 5, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: ZKCWIAKYSBVSSR-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.48, ALogP 1.26, HBA 9, HBD 0, PSA 85.61, QED 0.6
Compound (SMILES): Cn1ccnc1SCC(=O)n1c2c(c3ccccc31)CCCC2
InChIKey: BHFYXLAZRHJZRN-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 325.44, ALogP 3.69, HBA 5, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): CCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21
InChIKey: BESIGLCFXWBKSB-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 414.31, ALogP 4.17, HBA 6, HBD 2, PSA 77.99, QED 0.67
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CC1
InChIKey: YDCYPMALBPZRMW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.32, ALogP 2.48, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): COc1ccc2cc(C(=O)NCCO)sc(=O)c2c1OC
InChIKey: QGZYNLSQTOZXRK-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.34, ALogP 1, HBA 6, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc(SC(F)F)cc2)n1
InChIKey: KGZHVZIZJVEIKU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 56953 nM (pChEMBL 4.239999771118164)
Descriptors: MW 323.37, ALogP 3.47, HBA 4, HBD 2, PSA 76.19, QED 0.51
Compound (SMILES): CC(=O)C1=C(S(=O)(=O)c2ccc(C)cc2)CS(=O)(=O)C1
InChIKey: MJIXXDBVPOZQDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.38, ALogP 1.04, HBA 5, HBD 0, PSA 85.35, QED 0.83
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccccn1
InChIKey: JAQXDSCTRKSCGR-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 246.29, ALogP 2.06, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): CC(C)c1nnc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)s1
InChIKey: MCJJBFQBSMMAOE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.43, ALogP 2.88, HBA 7, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1OC
InChIKey: NEGOEPGDJUDHJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.33, ALogP 6.48, HBA 4, HBD 1, PSA 60.45, QED 0.38
Compound (SMILES): CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-IQJOONFLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)nc2cncnc2n1-c1ccccc1
InChIKey: XXMAZNSYTIVACM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.77, ALogP 3.5, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1cccc(C2C=C(c3ccc(C)cc3)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)c1OC
InChIKey: RXQQVMPBYZULKF-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 484.53, ALogP 5.66, HBA 6, HBD 2, PSA 77.41, QED 0.37
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: RZWOQFIVUMEVBJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.42, ALogP 3.16, HBA 7, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O[C@@H]3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-MNUOUMOUSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): Oc1ccccc1Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: HLRQIODGPLVJDH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(SC)cc4)C3)sc2c1
InChIKey: KVKYTTGOMOECGU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.65, ALogP 4.99, HBA 6, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: SRWAHIKTCGWLCB-AEXZJUAMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.74, ALogP 5.28, HBA 7, HBD 1, PSA 103.29, QED 0.13
Compound (SMILES): O=C(CCc1nc(-c2cccs2)no1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: YXZRFYCAFUFZKT-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.35, ALogP 3.28, HBA 7, HBD 1, PSA 111.16, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(/C=C/c3ccccc3)cc1S2(=O)=O
InChIKey: IVVZZIIZFLUBDY-VAWYXSNFSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  29300 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 469.52, ALogP 4.76, HBA 5, HBD 1, PSA 93.45, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: WRAZOQNZSZVUHY-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.38, ALogP 5.43, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)ccc1Br
InChIKey: YJRYWIFTNFABDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.39, ALogP 4.47, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCN(C)CC4)ncnc32)cc1Cl
InChIKey: PKPQFHLIFQHDQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.83, ALogP 2.53, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): COc1ccccc1[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: RNRNFIGZSBZQLY-IFMALSPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.89, ALogP 4.72, HBA 4, HBD 1, PSA 45.06, QED 0.68
Compound (SMILES): CCN1C(=S)N[C@@H](c2cccs2)C(C(=O)OC)=C1C
InChIKey: XAWIZHWECVSBKD-NSHDSACASA-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 296.42, ALogP 2.45, HBA 4, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: ZHGUSNBCCDXOEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.35, ALogP 5.21, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccccc1Cl)C3
InChIKey: SKEGTUULKQCGKD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.79, ALogP 4.11, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(S)nc1)N1CCOCC1
InChIKey: VCNXVLIMLQVVFT-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 260.34, ALogP 0.39, HBA 5, HBD 1, PSA 59.5, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1
InChIKey: VSSCPGLKWXCKSB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)no1
InChIKey: LFWIEEHBMFJAGH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.42, ALogP 5, HBA 6, HBD 2, PSA 110.53, QED 0.43
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: NEAKYDOWUBHCED-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.4, ALogP 3.25, HBA 6, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccsc2)nc2c(C)cccn12
InChIKey: OWZYASGHKCBTRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): CCC(Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1
InChIKey: WPWLUJDWGZPJKC-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 375.4, ALogP 4.28, HBA 5, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1
InChIKey: DMZCCFMMPHJWQY-HDRNILEYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@@H]23)cc1
InChIKey: IEMSGABXZLHNEK-CPDFHYBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 535.6, ALogP 2.79, HBA 8, HBD 3, PSA 137.76, QED 0.38
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: KJJVABSYLSDQEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.31, ALogP 1.44, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): Cc1ccccc1CCNC(=O)c1cc2ccccn2n1
InChIKey: LYMLYVYXGWGWCQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 2.62, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCO/N=[N+](\[O-])N1CCCC1
InChIKey: NATFJBPLXVSVNK-BZZOAKBMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.3, ALogP 4.69, HBA 6, HBD 1, PSA 89.23, QED 0.16
Compound (SMILES): Cc1c(-c2nsc(NC(=O)c3cccs3)n2)nnn1-c1ccc(Br)cc1
InChIKey: JTKDQKDVGLKLOR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.34, ALogP 4.17, HBA 8, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIKey: MVMNMVXQSCUCQH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.01, ALogP 4.4, HBA 6, HBD 1, PSA 58.33, QED 0.36
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: VYFYPBDADXRBLN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.5, ALogP 4.82, HBA 8, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1
InChIKey: DCGJBTOGJQUDIW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.63, HBA 8, HBD 1, PSA 102.24, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)cc1
InChIKey: HTKGDMFEOGQNGG-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.83, ALogP 5.34, HBA 4, HBD 1, PSA 68.54, QED 0.6
Compound (SMILES): O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: CAGIBRDRGDKSEV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.51, ALogP 4.58, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(F)(F)F)cc4)sc3n2)cc1OC
InChIKey: VGPFDGIGILLFFV-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 473.48, ALogP 5.83, HBA 6, HBD 2, PSA 86.47, QED 0.38
Compound (SMILES): NCC[Se][Se]CCN
InChIKey: QNGIKJLVQNCRRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.07
Compound (SMILES): COC(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: BIVGCLGZMAVWHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.39, ALogP 3.14, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZVRIKQGMBDIQQJ-UXCOJYHUSA-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 631.73, ALogP 4.69, HBA 7, HBD 1, PSA 109.76, QED 0.25
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)Nc2ccc(OC(F)F)cc2)c1
InChIKey: ZDKVVDKDFUSTGI-PKTZIBPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.46, ALogP 5.6, HBA 6, HBD 1, PSA 75.25, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)no1
InChIKey: VYXVLTXRBHFIRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.39, ALogP 3.63, HBA 7, HBD 1, PSA 92.05, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIKey: IKRCGKYHNMASOR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.52, ALogP 3.68, HBA 7, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(CCc2ccccc2)c1=O
InChIKey: UQGZXCBAKIPPHW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 1.49, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1
InChIKey: WHGMUCOVPDVHGB-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 371.39, ALogP 3.16, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O
InChIKey: JDEMVNYMYPJJIM-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 270.25, ALogP 0.24, HBA 6, HBD 1, PSA 97.71, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccc[nH]2)cc1
InChIKey: OXFLMMRHCUUBNZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.38, ALogP 2.54, HBA 6, HBD 3, PSA 96.86, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3C)c(=O)n1Cc1cccc(C(F)(F)F)c1)n2C
InChIKey: PZZQOWMDZIDPCW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 493.49, ALogP 5.03, HBA 6, HBD 0, PSA 58.16, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c(Cl)c1
InChIKey: BHBHJFIZMNRISA-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.81, ALogP 3.79, HBA 6, HBD 1, PSA 90.02, QED 0.55
Compound (SMILES): CCCCOC(OCCCC)[C@H](O)CSc1ccc2ccccc2c1
InChIKey: JGPWZMAMTWHBPZ-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.54, ALogP 5.25, HBA 4, HBD 1, PSA 38.69, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: OZJLKNIDDOWSSZ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 412.31, ALogP 3.65, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): COCCNc1ccnc(-c2ccccc2C)n1
InChIKey: LYIBYEYPCCNWRK-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.31, ALogP 2.51, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C
InChIKey: XMTTXQUJUKTALG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.38, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIKey: LQFAJGPLTGRWRJ-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 412.58, ALogP 5.95, HBA 5, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2Cc1ccccc1F
InChIKey: VRKFOBJLYOXLNS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.44, ALogP 4.74, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: SAERKXUSZPTMCQ-AWEZNQCLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93