lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)NC1CC1
InChIKey: OTBIUHXPTQRVLF-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.35, ALogP 4.89, HBA 4, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): CC1CCCCC1NC(=O)CCCn1c(=S)[nH]c2ccsc2c1=O
InChIKey: OYDPYXOQZFRZMQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.52, ALogP 3.6, HBA 5, HBD 2, PSA 66.89, QED 0.8
Compound (SMILES): c1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2-c2cccs2)cc1
InChIKey: BYEVSHKAMLDJTH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.44, ALogP 3.91, HBA 8, HBD 0, PSA 82.27, QED 0.47
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: SAQRCKBWXNUJGM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 2.89, HBA 5, HBD 1, PSA 89.27, QED 0.72
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: HNPLVMFPUXUJPZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.26, ALogP 4.26, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC(C)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: UOWJZUOFTGCKEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.34, ALogP 2.12, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): CC(c1nnc(S)n1-c1ccc(F)cc1)N1CCCCC1
InChIKey: KNOGJOJWLPDNRE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.41, ALogP 3.24, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): Cc1nc2ccc(NN=C3C(=O)CCCC3=O)cc2s1
InChIKey: LCPBEBFSPLMBQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 2.69, HBA 6, HBD 1, PSA 71.42, QED 0.86
Compound (SMILES): COc1cccc(NC(S)=NN=C2CCCCCC2)c1
InChIKey: ORHOIHIYLKHOID-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 291.42, ALogP 4.1, HBA 3, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): Cc1nnc2sc(SCC(=O)Nc3nccs3)nn2c1=O
InChIKey: PJJASBCDJTUNAN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.42, ALogP 1.04, HBA 10, HBD 1, PSA 102.14, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCC1=CCCCC1
InChIKey: YKWNGKMJKKERJD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.38, ALogP 2.76, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC(OC(=O)c1cc(O)nc2ccccc12)C(=O)c1ccccc1
InChIKey: ZQSPCOOHJGNOAA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.33, ALogP 3.37, HBA 5, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC
InChIKey: DYDVHLCNSMXGGH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.41, ALogP 4.25, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccco2)cs1
InChIKey: SOUPGOAUIWQEIZ-XYOKQWHBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.33, ALogP 4.61, HBA 4, HBD 0, PSA 49.82, QED 0.66
Compound (SMILES): O=C([O-])c1cc(-c2ccco2)nc2ccc(Br)cc12.[K+]
InChIKey: DSGDSKDVNUSXFZ-UHFFFAOYSA-M
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 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)/C=C/c2cccs2)c1
InChIKey: VEMYFIGYCCNJFL-VOTSOKGWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.38, ALogP 2.05, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1
InChIKey: UAXUVSNTTCZVDW-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 415.92, ALogP 3.91, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1O
InChIKey: UWNPMEZLQWIMBD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): O=C1CC(Sc2cccs2)C(=O)N1c1ccccc1
InChIKey: QQOKRRFJIZBZCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.38, ALogP 3.17, HBA 4, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C(CCc1nnc(-c2ccsc2)o1)N1CCc2c(Cl)cccc2C1
InChIKey: SSELLJWASXQLIK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.87, ALogP 3.97, HBA 5, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCCc4ccccc43)c2=O)cc1
InChIKey: GVSQTESGDYYTDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 2.52, HBA 5, HBD 1, PSA 84.4, QED 0.74
Compound (SMILES): CCOCCCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: KOGWWSLRHDPSPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.81, ALogP 3.31, HBA 5, HBD 1, PSA 39.94, QED 0.66
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccccc1Cl
InChIKey: PMJMUMQTDVNRJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.79, ALogP 2.81, HBA 2, HBD 2, PSA 33.29, QED 0.83
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIKey: VCHMAMZSISRLMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.56, ALogP 2.39, HBA 8, HBD 1, PSA 89.03, QED 0.54
Compound (SMILES): COCCn1c(SCC(=O)Nc2ncc(C)s2)nc2sc3c(c2c1=O)CCC3
InChIKey: DGCGHDJQVZZIHC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.58, ALogP 3.09, HBA 9, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): CCN(CC)C1=NC(=[N+](CC)CC)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PCJZNFLJNCSFHT-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.39, ALogP 2.59, HBA 1, HBD 0, PSA 18.61, QED 0.76
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1
InChIKey: URQLVWACBGMYFW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.37, ALogP 2.59, HBA 8, HBD 1, PSA 98.98, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: YVVSSUQEIYTENP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.26, ALogP 2.35, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): COc1ccc(COC(=O)Nc2c(SC)nsc2SC)cc1
InChIKey: VCGVKCSCMCPPMA-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 356.49, ALogP 4.34, HBA 7, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccc([N+](=O)[O-])cc2)C1
InChIKey: AKMYIZKKLDROIR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.36, ALogP 2.34, HBA 6, HBD 2, PSA 138.82, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(OC)cccc4OC)CC3)cc21
InChIKey: OPMGILWNULAXCD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.59, ALogP 2.71, HBA 8, HBD 2, PSA 113.34, QED 0.45
Compound (SMILES): COc1cc(CN(C)CCc2ccccc2)ccc1OCc1ccccc1
InChIKey: YYDFKGJINPKQQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 4.95, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: BZVXZSIPHGKYLJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 74.69, QED 0.38
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4cccc(C)c4)ccc3n2C)CC1.Cl
InChIKey: LRUHFOIUTRSSRR-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.53, ALogP 2.56, HBA 6, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccnc2)c(C)c1
InChIKey: HCMJEPSIIHQWJZ-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 441.52, ALogP 3.8, HBA 9, HBD 0, PSA 91.38, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1
InChIKey: IPONPOKSOBJFDC-VQHVLOKHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.23, ALogP 2.87, HBA 5, HBD 1, PSA 109.17, QED 0.4
Compound (SMILES): CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: WCGVXAJXGDHCCU-VBKFSLOCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.45, ALogP 3.28, HBA 5, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIKey: DTDQDPNRINITKL-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 304.3, ALogP 1.5, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): CC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIKey: YFWVCBDLFPPKFY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 262.29, ALogP 1.63, HBA 4, HBD 2, PSA 71.34, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1)OCCOC(=O)CCc1ccccc1
InChIKey: MOZWPHCRLUNDBY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.39, ALogP 3.34, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIKey: FJLAUGJZIXEXKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 2.99, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): Cc1ccc2nc(N=C(N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1
InChIKey: HWWYFDPOCUXWPV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.53, ALogP 5.21, HBA 5, HBD 2, PSA 96.5, QED 0.31
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)cc2n1
InChIKey: WLLPQMBOWITASS-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 235.24, ALogP 0.85, HBA 6, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccc3F)o2)c1
InChIKey: YHUWOTWVFBEPLF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 316.36, ALogP 4.18, HBA 5, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): Cc1nc(N=C(N)NC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc12
InChIKey: ROXRIQSMIMDHJW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.51, ALogP 4.9, HBA 5, HBD 2, PSA 96.5, QED 0.33
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: XBGYCKLUYNSRPK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.71, ALogP 5.18, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): O=C(c1cc(F)ccc1F)C1CCCN(CCCc2ccccc2)C1
InChIKey: NCXJWJAGWMFLMO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.42, ALogP 4.49, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=N)S)cc1
InChIKey: VTMMVYNXENQRBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.36, ALogP 5.59, HBA 2, HBD 2, PSA 39.45, QED 0.39
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: YKJDSCDAFUBVLW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.81, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: KWFAQDZOQHTQRN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.34, ALogP 5.78, HBA 5, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): Cc1cc(C(C#N)c2ccccc2F)n2ncnc2n1
InChIKey: VBRZURURURJURZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 34256 nM (pChEMBL 4.460000038146973)
Descriptors: MW 267.27, ALogP 2.23, HBA 5, HBD 0, PSA 66.87, QED 0.71
Compound (SMILES): Cn1c(=O)c2cn(-c3ccccc3)cc2n(C)c1=O
InChIKey: FMBIQRHDCJYRLS-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 255.28, ALogP 1.03, HBA 5, HBD 0, PSA 48.93, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccccc2F)cc1
InChIKey: XBGWMEJOZZZRFB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.57, ALogP 3.63, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1
InChIKey: BJQJODGKNXCQAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.56, ALogP 3.04, HBA 8, HBD 1, PSA 115.38, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)c1
InChIKey: DOLIUMZDJLISOF-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 447.58, ALogP 4.74, HBA 3, HBD 2, PSA 74.43, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: RUXCRGHFNZJKEE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.84, ALogP 3.75, HBA 5, HBD 1, PSA 101.78, QED 0.53
Compound (SMILES): CCS(=O)(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: KKEJPSFQYBBTFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.4, ALogP 2.49, HBA 2, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: JFZHVBBTBXHXRD-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 387.55, ALogP 4.31, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2ccc(NN=C(C#N)C#N)cc2)n1
InChIKey: PYUGYNUGSVVUQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.29, ALogP 2.3, HBA 6, HBD 1, PSA 89.79, QED 0.68
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)NCc1ccccc1F
InChIKey: BMWBCNTWAKJOST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.8, ALogP 2.6, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIKey: AQLXIJYAVMSMFH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 3.04, HBA 4, HBD 1, PSA 68.39, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1
InChIKey: UAWQYOGISAPKFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.46, ALogP 4.33, HBA 5, HBD 1, PSA 77.4, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1C
InChIKey: GJPGMONWZSJABK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.38, ALogP 2.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C
InChIKey: MYRITRSOKSNLBD-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 461.52, ALogP 3.18, HBA 7, HBD 1, PSA 102.49, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: OXOGEEICRWSKQL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.51, ALogP 3.92, HBA 5, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIKey: GBUCPNITJSNYNF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.42, ALogP 2.91, HBA 8, HBD 2, PSA 101.13, QED 0.29
Compound (SMILES): O=C(CSc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: DXPHYKZNOYWLAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.95, ALogP 4.87, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC1CNC2=C(C(=O)Nc3ccccc3)C(=O)CC(c3ccccc3)N21
InChIKey: KJRDNUHOQUHAQJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.42, ALogP 2.84, HBA 4, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)ccc1O
InChIKey: NXVVFMGMENNIJR-DHDCSXOGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3c(C)cc(C)cc3-n3cccn3)C2)c1
InChIKey: GLEDEDDUXHFWRX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 21979 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.57, ALogP 4.31, HBA 5, HBD 1, PSA 50.52, QED 0.62
Compound (SMILES): CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1
InChIKey: PYYWIGGYRPBYEC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.45, ALogP 2.47, HBA 7, HBD 1, PSA 112.21, QED 0.72
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCOCC2)C(=O)c2ccccc21
InChIKey: CAMFMVUGBOSMDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 1.65, HBA 7, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIKey: GABWMGOITQBHMK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.08, ALogP 3.1, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc21
InChIKey: FPBBYAIJHDDXFL-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 329.43, ALogP 3.47, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: FUVHUXFTSPXZJE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 4.32, HBA 3, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): NC(=O)Nc1nc2ccccc2[nH]1
InChIKey: LNYZEFQMIURYEI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 176.18, ALogP 1.05, HBA 2, HBD 3, PSA 83.8, QED 0.61
Compound (SMILES): c1ccc(-c2nn3c(-c4ccncc4)nnc3s2)nc1
InChIKey: ZJAXYSCWQIKCKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.32, ALogP 2.31, HBA 7, HBD 0, PSA 68.86, QED 0.56
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: MPKRAVZZJYPXNN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.38, ALogP 2.33, HBA 6, HBD 1, PSA 90.54, QED 0.76
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: WIGYQBIRHHDRBO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.15, ALogP 3.68, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: JSIKTCHDNPPTCK-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.74, ALogP 3.23, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIKey: WZZSDWNFDJVCPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 1.53, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCc1cccc(CC)c1-n1c(SCn2nnc3ccccc3c2=O)nnc1-c1cccnc1
InChIKey: GAEPPGYGLJRMSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.57, ALogP 4.31, HBA 9, HBD 0, PSA 91.38, QED 0.33
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: KNAKXWLODBFFGK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.93, ALogP 2.92, HBA 5, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3n2C)cc1
InChIKey: UPHHTAKTKIWBHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.33, ALogP 3.31, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CCOc1ccc(Oc2nc(NCC(C)C)nc(N(C)C)n2)nn1
InChIKey: YLWWWKHWFBEGMV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.4, ALogP 1.99, HBA 9, HBD 1, PSA 98.18, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: MVMBXYWLUKIJMW-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: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIBUUOZPOUKSGI-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 281.34, ALogP 1.86, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCc2ccccc2C1
InChIKey: YMZCUAVAHLJASG-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 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1
InChIKey: WQKACSWDVZSCFK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.51, ALogP 3.66, HBA 9, HBD 1, PSA 111.39, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIKey: PILRTAOTWUQARX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.46, ALogP 3.2, HBA 4, HBD 0, PSA 68.28, QED 0.85
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1
InChIKey: UYMBEMFFNFULMK-ISVJADKWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.68, ALogP 5.46, HBA 6, HBD 1, PSA 79.37, QED 0.26