lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: FEQFHDQLUFDKKT-FYYLOGMGSA-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 447.44, ALogP 4.32, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1
InChIKey: WXLWJWKUOICBOB-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 412.9, ALogP 4.83, HBA 6, HBD 1, PSA 83.1, QED 0.68
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: RNEYIIQDKLIATI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N(C)C)c2c1
InChIKey: JFOMBJHMDGDWLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(Oc2ccccc2)c1
InChIKey: DQLIXJDWGYFKFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.7, HBA 6, HBD 2, PSA 108.85, QED 0.88
Compound (SMILES): CC(=O)c1cc2cc(O)ccc2o1
InChIKey: WHQUGQCBWHAVCO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 176.17, ALogP 2.34, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): O=C(NCc1ccco1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: QWVOQHAMECPUOO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  75610 nM (pChEMBL 4.120999813079834)
Descriptors: MW 357.42, ALogP 3.09, HBA 6, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(=O)Oc2ccccc2)c(O)c1)c1ccco1
InChIKey: VAYCPEDBXNETGM-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 323.3, ALogP 3.46, HBA 5, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): COc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl
InChIKey: OVQLGKCBWIQXQU-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.77, ALogP 3.58, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccccc1
InChIKey: GINHYDUSSMVIEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.34, ALogP 3.03, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: LJNOUJWUPLFOIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.57, ALogP 4.92, HBA 7, HBD 0, PSA 74.83, QED 0.28
Compound (SMILES): CCc1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: ODZPTRODOSVYCM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.29, ALogP 3.64, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1
InChIKey: QSYBDNXNOJIKML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8/Cyclin-C (PROTEIN COMPLEX), Mus musculus
UniProt: Q62447
Assay: Inhibition of CDK8/Cyclin-C in R848-stimulated mouse BMDC assessed as upregulation of IL-10 level
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.33, ALogP 2.72, HBA 4, HBD 1, PSA 75.59, QED 0.86
Compound (SMILES): Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(O)CC(C)(C)CC1=N2
InChIKey: LYNVANYSMXNIEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 5.97, HBA 6, HBD 2, PSA 71.55, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N[C@@H](c2ccccc2)[C@]2(C)C[C@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n(C)n1
InChIKey: XFQNPVRVZXSQSI-DUFMJAFSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.61, ALogP 5.65, HBA 4, HBD 2, PSA 76.02, QED 0.36
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1
InChIKey: AYFVEDGCZPOUEK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.4, ALogP 3.2, HBA 6, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CC(=O)NN1C(=O)/C(=C\c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-QPJJXVBHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): Nc1c(C(=O)Nc2nccs2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SZZIPXGWHNHVMG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.47, ALogP 5.33, HBA 7, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C.Cl
InChIKey: CSUXHYJFQAMTAP-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 451.59, ALogP 4.35, HBA 6, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)NCCC3=CCCCC3)nc3ccccc3c2=O)CC1
InChIKey: LVXOMMOCZYAUFE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.65, ALogP 4.29, HBA 7, HBD 1, PSA 93.53, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2O)c1C
InChIKey: BRCULNLBELTSHR-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 241.29, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4cc(C)on4)nc3)nc2c1
InChIKey: VJVIPZICOYQWJL-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 379.45, ALogP 3.96, HBA 6, HBD 2, PSA 96.7, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LARSRNLZBNNPEQ-ITNKIYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 714.66, ALogP 5.78, HBA 7, HBD 0, PSA 90.31, QED 0.19
Compound (SMILES): N#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1
InChIKey: BGQJFBVOWLWREJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.43, ALogP 4.95, HBA 5, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): Nc1ccc2c(c1)C/C(=C/c1ccco1)C2=O
InChIKey: PZGJVWGHJXLBFJ-NTMALXAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 56.23, QED 0.6
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: LBAKXHHDYSUDNL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.53, ALogP 4.77, HBA 9, HBD 0, PSA 88.36, QED 0.34
Compound (SMILES): CN(CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1)Cc1ccccc1
InChIKey: QOEZDQKGQQRBCZ-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 423.97, ALogP 5.35, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): Cc1ccccc1Nc1nc(N)c2ccccc2n1.Cl
InChIKey: KMGBXNMPKWXWPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2nc1O
InChIKey: AYOKKHOJNMLLPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): COc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3
InChIKey: WPUYPSITBWQJGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.35, ALogP 4.4, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4ccc(OC)c(OC)c4)CC(=O)N3C2)c(OC)c1
InChIKey: XCAOZCIANIBJEK-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 467.55, ALogP 3.94, HBA 8, HBD 0, PSA 84.26, QED 0.63
Compound (SMILES): O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: NBNNGINQKQBMTP-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.37, ALogP 3.26, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: WHWPOSROHWRQBH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 390.94, ALogP 4.03, HBA 5, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2
InChIKey: MCYVKFXWVMREIA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10114 nM (pChEMBL 5)
Descriptors: MW 316.74, ALogP 3.53, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: LFMPKDUDFHIAFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 4.04, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DBUQWANJMOJQOT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.79, ALogP 0.19, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1
InChIKey: IVAQBRLWAHPZPQ-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 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: ACCZQFYCWSMYTA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3225 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): Clc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: OVELIFYVTQLMNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1
InChIKey: JJRWSQCBQCQCGB-CVEARBPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.18, ALogP 3.14, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): c1cc(CNc2ccc3c(c2)OCO3)ccn1
InChIKey: DTUPPQJARLKFDB-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 228.25, ALogP 2.42, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cc1cccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: KKSOHENWFLATRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.54, ALogP 2.12, HBA 8, HBD 0, PSA 68.3, QED 0.48
Compound (SMILES): Cc1cc(C)n2nc(-c3cccc(Br)c3)cc2n1
InChIKey: XZYBLTKBGVPSSO-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 = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 302.18, ALogP 3.78, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): CNCC[C@H](Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COC(=O)c1c[nH]nc1N=C(S)Nc1ccccc1C
InChIKey: LTSKUXQBYQHKHB-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 290.35, ALogP 2.53, HBA 4, HBD 3, PSA 79.37, QED 0.35
Compound (SMILES): Cn1cc(-c2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: FHLUQYJFWJIBTM-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 275.31, ALogP 3.9, HBA 4, HBD 0, PSA 43.85, QED 0.56
Compound (SMILES): CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
InChIKey: VRUYZQVRGWGPMI-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 328.28, ALogP 2.78, HBA 7, HBD 0, PSA 95.95, QED 0.41
Compound (SMILES): c1ccc(CNc2ncncc2-c2ccoc2)cc1
InChIKey: OEZVYVDUDWZBPG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.29, ALogP 3.35, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/c1c[nH]c2ccccc12
InChIKey: QAAHPCIPFCTISV-ZROIWOOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.29, ALogP 3.35, HBA 3, HBD 1, PSA 59.16, QED 0.32
Compound (SMILES): CCCNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1
InChIKey: IMGYOYYSVFOHNT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8166 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.83, ALogP 2.5, HBA 5, HBD 1, PSA 77.94, QED 0.85
Compound (SMILES): COc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1OC
InChIKey: ZRTMYRLALYMHGS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 24662 nM (pChEMBL 4.610000133514404)
Descriptors: MW 496.57, ALogP 5.28, HBA 8, HBD 2, PSA 94.56, QED 0.32
Compound (SMILES): CC(C)(C)c1csc(NNC(=O)c2ccc(Br)cc2)n1
InChIKey: GMTQJWXXCAZJCS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.27, ALogP 3.96, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCC(C)Nc1ccc(NC(C)CC)cc1
InChIKey: FSWDLYNGJBGFJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.36, ALogP 4.11, HBA 2, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: KFRNSSKSYNGVQA-PICNGLBESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 573.67, ALogP 4.08, HBA 6, HBD 0, PSA 81.08, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)ccc3o2)cc1
InChIKey: ANVFDWBCVDQNEZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIKey: TUCHTVNTVVERBZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 454.62, ALogP 5.24, HBA 4, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): N#CC1=C(SCC(=O)Nc2cccc3cccnc23)NC(=O)C(C#N)C12CCCCC2
InChIKey: MGKKSVHNLPFSOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.52, ALogP 3.86, HBA 6, HBD 2, PSA 118.67, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1
InChIKey: VRJQBOFPAMNNOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.48, ALogP 3.09, HBA 6, HBD 1, PSA 84.55, QED 0.7
Compound (SMILES): CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1
InChIKey: FMCWKGDGAHVFMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.46, ALogP 5.45, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIKey: URPNFSFXAOXXPP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.48, ALogP 2.94, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21
InChIKey: HISKJIMTXSFCDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 2873.9 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.43, ALogP 4.71, HBA 5, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N[C@H](c2ccccc2)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)no1
InChIKey: GEZMALYAXNUEJF-JUCUOUSCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.57, ALogP 5.91, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): CCc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1
InChIKey: MBFFIPLJCLYGOR-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 337.47, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cn1c(Sc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
InChIKey: KJMDINXKZZGZAN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.46, ALogP 4.64, HBA 5, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OC)nc32)c1
InChIKey: FNIZIGKWJGTDJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.43, ALogP 2.98, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: BABDQDMBZKNMLF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 581.62, ALogP 6.01, HBA 9, HBD 0, PSA 104.51, QED 0.22
Compound (SMILES): CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: OYDMDQQQNDFMEE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.36, ALogP 3.76, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1O
InChIKey: IVKGGQWGKCGHCS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: YLMZRAUHKCNUIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.39, ALogP 4.34, HBA 5, HBD 1, PSA 47.79, QED 0.6
Compound (SMILES): Br.CCCSc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: TUOMZGMNXIYWPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.38, ALogP 4.5, HBA 3, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): CC(C)N1C(=O)/C(=C/C=C/c2ccco2)C(=O)N(Cc2ccco2)C1=O
InChIKey: NOFSRFCBRFFHJD-KJWHQMAJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.36, ALogP 3.21, HBA 5, HBD 0, PSA 83.97, QED 0.61
Compound (SMILES): CC(C)(C)N=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: YSSIOQJALGFKIK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.44, ALogP 4.93, HBA 2, HBD 3, PSA 36.42, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1c3n2CCN(C(=O)CCl)C3CC1
InChIKey: OUTWDXPGWJBTIY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.79, ALogP 2.38, HBA 3, HBD 0, PSA 42.31, QED 0.76
Compound (SMILES): CC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIKey: CGMOMSVSXUYEAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.74, HBA 8, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: YZPNUYIMLUURTL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2
InChIKey: HDKYENRYTVXCNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.47, ALogP 2.8, HBA 6, HBD 1, PSA 54.35, QED 0.93
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: AFSPDMVYLXZASM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CCN=C(S)NN=C(S)NCc1ccccc1
InChIKey: HNVKQXJBINMTGG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 21773 nM (pChEMBL 4.659999847412109)
Descriptors: MW 268.41, ALogP 1.87, HBA 2, HBD 4, PSA 48.78, QED 0.29
Compound (SMILES): CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccs3)sc2c1
InChIKey: KESLFXKGVCKTDC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.51, ALogP 5.3, HBA 7, HBD 1, PSA 83.64, QED 0.43
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(OC(=O)c2cccs2)c1
InChIKey: YBNAFIMLXZHNTP-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.31, ALogP 4.74, HBA 5, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cccnc1)c1ccccc1
InChIKey: AZZRMRADHRGWAJ-OJKKWFBASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.58, ALogP 6.01, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): Oc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: GFECOOFCDDVUEF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.38, ALogP 4.58, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIKey: RMMZDVKPYPICNW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.36, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c23)cc1
InChIKey: KNBJPKFWPNKZJH-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 342.26, ALogP 3.49, HBA 7, HBD 1, PSA 136.72, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
InChIKey: GGZKBXVGDIISFQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-NNHNJENNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: GVFCSNMGSRACHX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.32, ALogP 2.66, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1cccs1
InChIKey: MKKQUOFAFVQDCS-NTMALXAHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.38, ALogP 2.72, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
InChIKey: SHALFGFJUXKVHA-OQLLNIDSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3107 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.43, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S
InChIKey: AZXPCMOXODOIIV-HZOWPXDZSA-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 292.43, ALogP 3.04, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: YQIRLDMXXRINIJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 243.29, ALogP 3.37, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)o1
InChIKey: UGFRFEQDUJGGAA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.11, ALogP 3.49, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: FEQFHDQLUFDKKT-FYYLOGMGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.44, ALogP 4.32, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1c1ccco1
InChIKey: WXLWJWKUOICBOB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.9, ALogP 4.83, HBA 6, HBD 1, PSA 83.1, QED 0.68