lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(-c2ccccc2)[nH]n1
InChIKey: YLHCQNBWOZXHIR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: HLGLWUKRNHZAOX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.55, ALogP 2.7, HBA 7, HBD 0, PSA 69.87, QED 0.61
Compound (SMILES): Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1
InChIKey: JYDNBCPJVQPHFK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.93, ALogP 3.4, HBA 6, HBD 2, PSA 82.74, QED 0.6
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)cc1C
InChIKey: HPVIDHLGGIJWBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.88, ALogP 5.27, HBA 2, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21
InChIKey: SLEAQGWOIZLJMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.6, ALogP 5.43, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): BrCC1C[n+]2c(SCc3ccccc3)nc3sc4c(c3c2O1)CCCC4.[Br-]
InChIKey: BBLRKASBARDRFY-UHFFFAOYSA-M
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.43, ALogP 4.91, HBA 4, HBD 0, PSA 26, QED 0.25
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C
InChIKey: LXMPVNWDXYAOSS-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 304.78, ALogP 3.42, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O
InChIKey: FBGZLHQQUBFFOJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.38, ALogP 1.87, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3cccc(C)c3nc21
InChIKey: MVOCRONXHNPLCJ-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 350.45, ALogP 4.62, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2c1c(=O)oc1ccccc12
InChIKey: JWGJCINPUPMGIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.52, ALogP 3.69, HBA 6, HBD 1, PSA 109.58, QED 0.37
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: XOEDPMNMFYIBRK-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 284.29, ALogP 3.66, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: UEGAIFZDRDUURP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.47, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JMAQDBAREIOAPC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.61, ALogP 3.5, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C
InChIKey: XMEGHIMAFGUDGU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.4, ALogP 5.05, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: DFALFHJHNBMINX-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 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Fc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: MAOZCGXBYVHQHF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 4.79, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: MRYNKOURVBSVEQ-XNTDXEJSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N(C)C
InChIKey: HHWOVFWQFLUAJI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.27, ALogP 1.61, HBA 5, HBD 0, PSA 51.14, QED 0.8
Compound (SMILES): Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: RCUBJVBTFOLMQT-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 278.23, ALogP 3.73, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): O=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12
InChIKey: IWJPJJGWCQBIIU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.36, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): O=C1NN(c2cccc(F)c2)C(=O)/C1=C1\C(=O)Nc2ccccc21
InChIKey: CDNIIUJDSUXPEZ-YPKPFQOOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.28, ALogP 1.61, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(F)cc2)c1C#N
InChIKey: SDAFHXWDHYZMQF-VOTSOKGWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.38, ALogP 3.96, HBA 5, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: OCSKDUOZZKXBRI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 508.42, ALogP 4.38, HBA 5, HBD 2, PSA 91.65, QED 0.48
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: YIJFUZLNVSGATG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3)sc2Cl)cc1
InChIKey: YLEQKMDWMDTCQI-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 364.88, ALogP 4.68, HBA 5, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc2ncsc2c1
InChIKey: IXOYMIUQSYKGNJ-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 323.33, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LLQDLOAMOQIOGT-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(O)cc2)nc1C
InChIKey: QGMNQLWUZZSFTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.5, ALogP 3.72, HBA 8, HBD 1, PSA 106.03, QED 0.52
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)Cc1ccccc1
InChIKey: KRUDKHHRBADFQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: XOXZOTAMURRIRX-YVLHZVERSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.38, ALogP 3.19, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: ODYFMVPOLQSSRU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.51, ALogP 4.33, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCc1nc(-c2ccc(F)cc2)cs1
InChIKey: CZYMZVDFEUKTGG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.36, ALogP 4.04, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PBGOJTQTDDSPFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.47, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: ZGGJRWQEWLQLEB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.36, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN(C)c1ccc2c(c1)N=C(c1ccco1)OP2(=S)N1CCOCC1
InChIKey: WWABCQYCGOTNPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.41, ALogP 2.72, HBA 6, HBD 0, PSA 50.44, QED 0.77
Compound (SMILES): CCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)C12
InChIKey: VSOVJDMDOBUTKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.87, ALogP 2.86, HBA 6, HBD 1, PSA 88.07, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(C)cc1
InChIKey: XDDKMDRGDDKWJX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.41, ALogP 3.51, HBA 7, HBD 1, PSA 81.93, QED 0.71
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: KDGFUSZPPZFVQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 553.44, ALogP 5.83, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSGVPHWBMWMTEV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35863 nM (pChEMBL 4.445000171661377)
Descriptors: MW 312.38, ALogP 0.32, HBA 6, HBD 3, PSA 118.04, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIKey: NHQDXHFBZAHYSD-JXMROGBWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.4, ALogP 3.85, HBA 6, HBD 1, PSA 94.69, QED 0.38
Compound (SMILES): COc1ccc2oc(=O)c(-c3nc(C)cs3)cc2c1
InChIKey: JRPVSVZSUPSYOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.31, ALogP 3.23, HBA 5, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: OOXCZOZTAGOHOH-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 456.57, ALogP 2.23, HBA 9, HBD 1, PSA 118.56, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)[nH]n2)cc1
InChIKey: LISDNWVPJBZAES-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 415.46, ALogP 5.48, HBA 3, HBD 1, PSA 41.15, QED 0.6
Compound (SMILES): c1ccc(N2CCN(Cc3ccnc4ccccc34)CC2)cc1
InChIKey: HRCITNWLOQMDGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.41, ALogP 3.56, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: FOUCUCMUTILNFC-ZJMWYTODSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.52, ALogP 3.18, HBA 9, HBD 1, PSA 129.3, QED 0.54
Compound (SMILES): OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: ILWVRVJPGIIYNZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.43, ALogP 3.54, HBA 4, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12
InChIKey: ZZSGAPIDBIVQPQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.47, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.57
Compound (SMILES): CN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LRSSLFRPVMFDRE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 265.34, ALogP 1.52, HBA 4, HBD 0, PSA 49.62, QED 0.46
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: KORBBBCIBHEEED-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.55, ALogP 3.9, HBA 4, HBD 2, PSA 71, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): Sc1nnc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1ccc2c(c1)OCCO2
InChIKey: FALMRISDPCTNLZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.5, ALogP 3.79, HBA 9, HBD 1, PSA 79.88, QED 0.43
Compound (SMILES): CCC(=O)N(CCN1CCOCC1)Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIKey: GNRQLEVYONMANW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.88, ALogP 2.69, HBA 6, HBD 0, PSA 64.13, QED 0.69
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)Nc2ccccc2N2CCCCC2)cc1
InChIKey: BJEPTDYVBRVEKX-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 377.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8134.9 nM (pChEMBL 5.090000152587891)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1O
InChIKey: UJBXCLPXVBYQIB-BQYQJAHWSA-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 313.38, ALogP 4.19, HBA 5, HBD 1, PSA 51.58, QED 0.78
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: NIONLXQYAZPYQD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.37, ALogP 3.62, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1
InChIKey: JEPDSQBXBAVXBW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.94, ALogP 4.88, HBA 5, HBD 0, PSA 56.57, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(C)C
InChIKey: NWRSHSVHVZGUOX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 1.52, HBA 7, HBD 0, PSA 73.14, QED 0.79
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1
InChIKey: VMVAQKZYRKXDJB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.25, ALogP 3.17, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): Cc1ccccc1Cn1cccc1/C=C1/C(=N)N2C=CSC2=NC1=O
InChIKey: VXWFOYPJJHHMII-VXBULBDJSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.43, ALogP 3.62, HBA 4, HBD 1, PSA 61.45, QED 0.86
Compound (SMILES): Cc1nn(C)c(C)c1Sc1ccc(Br)cc1
InChIKey: OBAPCALKAKTEGI-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 297.22, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: HGXZYLPXDVXEKZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 3.15, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2
InChIKey: MZCXNHYPIVCMPV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10542 nM (pChEMBL 4.980000019073486)
Descriptors: MW 372.85, ALogP 4.35, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: GNZOGHIBRLASHC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.99, ALogP 5.08, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1
InChIKey: ZOTYTCHYQKVCTE-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 321.8, ALogP 4.3, HBA 3, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c1nnc(SCC(=O)N3C(C)CCCC3C)nc1n2C
InChIKey: TWPCNTBDKYFQRE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.52, ALogP 3.41, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: DJCTYLIRWHIXJR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 3.47, HBA 6, HBD 1, PSA 66.51, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: KRUIKOLXAJOZBP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.36, ALogP 3.2, HBA 6, HBD 1, PSA 80.31, QED 0.88
Compound (SMILES): C=CCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: SZRLUKFNVNZUDL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.15, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)NCc2ccco2)sc2c1CCC(C)C2.O=C(O)C(=O)O
InChIKey: WCYBQVNKEVVYPP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.51, ALogP 3.76, HBA 6, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: OKHSOCMXXJFCNQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21
InChIKey: PBERWSCWYDTVLM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3062 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.41, ALogP 3.22, HBA 9, HBD 1, PSA 135.01, QED 0.3
Compound (SMILES): Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1
InChIKey: IBMRCYPEIWVKBK-ISFDWQSPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5306 nM (pChEMBL 5.28000020980835)
Descriptors: MW 401.45, ALogP 4.05, HBA 6, HBD 1, PSA 86.95, QED 0.67
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)c1
InChIKey: SZRYJQCKVOJONX-WQLSENKSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.28, ALogP 2.16, HBA 6, HBD 1, PSA 122.76, QED 0.39
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cn1
InChIKey: ATABQNZBCUOPQI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.42, ALogP 4.81, HBA 7, HBD 1, PSA 90.25, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1
InChIKey: TXOAAFVHJAZXAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 284.7, ALogP 3.23, HBA 3, HBD 0, PSA 46.67, QED 0.6
Compound (SMILES): COc1nc(NCc2ccco2)nc(N2CCC(C)CC2)n1
InChIKey: WPZLZODROUSAMJ-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 303.37, ALogP 2.32, HBA 7, HBD 1, PSA 76.31, QED 0.91
Compound (SMILES): CC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: KQTVMNOZJVHFJY-JQKXYWIWSA-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 372.42, ALogP 2.79, HBA 4, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)C13
InChIKey: IPVNWFZBGGPURL-FJTBFBIQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.4, ALogP 1.77, HBA 6, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C
InChIKey: FUQNNFOLBVVFIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.44, ALogP 3.43, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): Cn1cccc1/C=C1\Cc2ccccc2C1=O
InChIKey: FUQJHLJZXCZPFD-ZRDIBKRKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 223.28, ALogP 2.85, HBA 2, HBD 0, PSA 22, QED 0.68
Compound (SMILES): CCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: SMPKCQJIWJAWHF-QGZVFWFLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.53, ALogP 3.4, HBA 5, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccco1
InChIKey: XDJRGVCIQWLVJG-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 374.65, ALogP 3.33, HBA 3, HBD 3, PSA 66.3, QED 0.56
Compound (SMILES): S=C(NCc1ccccc1)NNc1nc2ccccc2[nH]1
InChIKey: TXUHDNPQJIGHRO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.39, ALogP 2.55, HBA 3, HBD 4, PSA 64.77, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(C(=O)Nc3cccc(Br)c3)cc2)cs1
InChIKey: RGKXTQDKMIXDHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.28, ALogP 5.13, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: KKYUAIDAVPPZNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.31, ALogP 0.64, HBA 5, HBD 3, PSA 113.37, QED 0.43