lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]nc2c1-c1nc3ccccc3nc1C(C)(C)C2
InChIKey: KIKPJKHJVSIAPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.33, ALogP 3.16, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OBLFEICGDWLKQF-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 270.76, ALogP 2.02, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Br.Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: VMAYVHOFWBMQQR-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  9360 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 268.35, ALogP 3.53, HBA 5, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: UODDFWFUXUXYDW-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 361.46, ALogP 3.69, HBA 6, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): O=C(CSc1nccc(O)n1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: ZWUWBGUOTKETDL-WYMLVPIESA-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 436.49, ALogP 4.28, HBA 8, HBD 1, PSA 104.96, QED 0.47
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1.Cl
InChIKey: JQTWZTZSDQPAGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.48, ALogP 3.21, HBA 7, HBD 2, PSA 118.57, QED 0.5
Compound (SMILES): O=C(Nc1ncc(Br)s1)C(Cc1ccccc1)n1cccc1
InChIKey: PTAKBWDNPCFDBB-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 376.28, ALogP 4.13, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2
InChIKey: WKVSORVFMULQOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.55, ALogP 4.67, HBA 4, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: QTVKEYJYFWVVFS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.4, ALogP 2.14, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)n1
InChIKey: XIUISTOCRLGXEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.43, ALogP 4.35, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
InChIKey: BUDWWCFXAAVIMG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 1.7, HBA 8, HBD 3, PSA 145.39, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(C(C)C)on2)c1
InChIKey: JNKCZCNWALSZPM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.3, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): COc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KERKANPWIRULOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.29, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.57
Compound (SMILES): N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1
InChIKey: ODOKSMLEXKTXEG-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.51, ALogP 4.05, HBA 6, HBD 0, PSA 61.92, QED 0.49
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)cc1
InChIKey: GMQGNRQRMMKSDB-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 351.38, ALogP 3.64, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: NHMMAEHDXJGRMT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27253 nM (pChEMBL 4.570000171661377)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): COc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: ZPXPMXLZTDRJBW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 3.2, HBA 7, HBD 1, PSA 122.91, QED 0.86
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: RKKYWZLPQUTGJX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C/C=C2/CCCN2C)N(C)C1=S
InChIKey: SXRPCRZFBUCPSR-LFPVQMOXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.35, ALogP 1.17, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CSC(=NC(=O)CSc1nc2ccccc2s1)NS(=O)(=O)c1cccs1
InChIKey: ZNPNIQIPTPJNKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.62, ALogP 3.67, HBA 8, HBD 1, PSA 88.49, QED 0.37
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1
InChIKey: CXIGQZZGXDLOAB-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 410.46, ALogP 3.86, HBA 9, HBD 0, PSA 91.75, QED 0.33
Compound (SMILES): CC(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JPKDQGIHXQOKGQ-XQNSMLJCSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2716 nM (pChEMBL 5.565999984741211)
Descriptors: MW 402.52, ALogP 5.66, HBA 3, HBD 1, PSA 62.82, QED 0.47
Compound (SMILES): CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: PPRJPZNDBSKQJT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.46, ALogP 3.55, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2
InChIKey: ZDMLEAZNBITUHE-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.58, ALogP 3.92, HBA 8, HBD 2, PSA 109.31, QED 0.7
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: XSEDIJKYOGAYTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 4.04, HBA 6, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): CO.COC(=O)c1cccc(C(=O)Nc2cnc3ccccc3c2)n1
InChIKey: PXNIURDPCADZNO-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 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl
InChIKey: DTKFQUXZRDLHEG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 842.66 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.4, ALogP 2.66, HBA 6, HBD 2, PSA 80.93, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc2F)cc1
InChIKey: YATRVKZTZVXNBP-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 = 5373 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.55, ALogP 4.32, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): CCc1c(C#N)c(S)nc(C)c1C(=O)Nc1ccccc1
InChIKey: OSNSDJPSYZZTGM-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for 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 297.38, ALogP 3.37, HBA 4, HBD 2, PSA 65.78, QED 0.85
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: FDMVPVMYMRUYSC-JYRVWZFOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.31, ALogP 1.86, HBA 7, HBD 1, PSA 131.99, QED 0.37
Compound (SMILES): COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: IWYDYJGOIQQJFN-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 382.45, ALogP 3.47, HBA 8, HBD 0, PSA 70.77, QED 0.51
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccc(OC(=O)N4CCOCC4)cc2)C(C#N)=C(N)O3)cc1
InChIKey: JNPCRCODXQBALQ-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.49, ALogP 3.43, HBA 7, HBD 2, PSA 126.49, QED 0.62
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIKey: ZWCZPVMIHLKVLD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.29, ALogP 3.3, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): Cl.O=C(CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1
InChIKey: JCLPXVJZHRFTNI-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 391.28, ALogP 3.98, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2
InChIKey: QZPHHVQHIHSOTN-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 351.86, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1
InChIKey: XQXSJGSOJBEPOM-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 267.36, ALogP 3.66, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: VKPLBOPLYIVTRL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.35, ALogP 1.52, HBA 9, HBD 1, PSA 126.65, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S+]([O-])c1ccccc1
InChIKey: OZTLQJDFFQOGRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.88, ALogP 5.63, HBA 3, HBD 0, PSA 53.27, QED 0.33
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIKey: YJWNZXCKCBKZDT-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 545.9, ALogP 4.92, HBA 5, HBD 1, PSA 109.62, QED 0.25
Compound (SMILES): Fc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIKey: QPZFOPHCYYAYTC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.35, ALogP 4.51, HBA 7, HBD 0, PSA 69.36, QED 0.48
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: BMZWCKKORAOHAV-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 359.45, ALogP 4.96, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIKey: XWJHRPZXVCPONV-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 496.6, ALogP 4.32, HBA 9, HBD 1, PSA 103.41, QED 0.32
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIKey: RMDAYCQLQQZYFS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 437.57, ALogP 3.58, HBA 7, HBD 0, PSA 75.36, QED 0.56
Compound (SMILES): N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: VACVUWMDFGQCIU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.38, ALogP 3.72, HBA 7, HBD 1, PSA 80.06, QED 0.57
Compound (SMILES): CSc1nnc(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)s1
InChIKey: POWPXUKZIIURCK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.51, ALogP 3.27, HBA 10, HBD 2, PSA 109.09, QED 0.64
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1
InChIKey: ZSKBJSRYHVODTH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.87, ALogP 5.37, HBA 6, HBD 0, PSA 55.99, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: IPRDDSCWYHZPRO-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 386.43, ALogP 2.66, HBA 9, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cc1[nH]c2c(Br)cccc2c1[C@H]1[C@@H](CC#N)C1(C)C
InChIKey: XBXMATSTHLYKNO-BXUZGUMPSA-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 317.23, ALogP 4.89, HBA 1, HBD 1, PSA 39.58, QED 0.84
Compound (SMILES): CCCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: MMCGRTGPJAFNLN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.23, ALogP 3.36, HBA 3, HBD 2, PSA 59.1, QED 0.65
Compound (SMILES): CC1(C)CC(=O)C2=CNc3ccccc3N=C2C1.Cl
InChIKey: UHNYJPIJXPUVRK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 3.46, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1
InChIKey: QXJUUUWCSUGPIC-VQHVLOKHSA-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 309.28, ALogP 4.34, HBA 5, HBD 0, PSA 86.49, QED 0.3
Compound (SMILES): COc1ccc(N=Nc2n(C)c3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccccc1
InChIKey: IRNHAPNVCFFWSB-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.34, ALogP 3.43, HBA 4, HBD 0, PSA 42.76, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1
InChIKey: DHGLAYBCLKFLFD-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.51, ALogP 5.79, HBA 4, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1
InChIKey: HKAXMCBMQSNHLN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.98, ALogP 5.53, HBA 6, HBD 2, PSA 89.16, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: WCPGEOQDMFJQGZ-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 484.97, ALogP 4.89, HBA 8, HBD 1, PSA 91.41, QED 0.32
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: GKOLASTZGRTADS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.89, ALogP 5.41, HBA 5, HBD 1, PSA 83.6, QED 0.41
Compound (SMILES): O=C(O)c1ccc(OC2CSC2)cc1
InChIKey: NAPVXVIZWXEVBJ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 210.25, ALogP 1.88, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1Nc1ccc(Cl)cc1
InChIKey: CIPODXDHKDAWJH-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 389.76, ALogP 2.58, HBA 8, HBD 1, PSA 118.39, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIKey: OBPNRGGUFSHYKJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89224 nM (pChEMBL 4.050000190734863)
Descriptors: MW 424.25, ALogP 5.32, HBA 5, HBD 1, PSA 81.16, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccnc3O)c2C)cc1C
InChIKey: YHVNCMXSOYCCJG-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 378.43, ALogP 3.85, HBA 6, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F
InChIKey: SRTIJFGIXUBGAF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.54, ALogP 5.44, HBA 3, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: HPGRFECGZABYSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: LXKCKCXTVCHHDJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 3.27, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12
InChIKey: XDRNYKAWKXMSIB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C
InChIKey: BPCQOMUEZRYZIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.55, ALogP 3.3, HBA 10, HBD 1, PSA 107.48, QED 0.5
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccc(Br)o1
InChIKey: NLKORLKZQPZEEI-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.24, ALogP 2.05, HBA 5, HBD 3, PSA 83.37, QED 0.55
Compound (SMILES): CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIKey: OXNFLBPOLNQSIT-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 = 46620 nM (pChEMBL 4.329999923706055)
Descriptors: MW 408.43, ALogP 1.12, HBA 8, HBD 2, PSA 120.03, QED 0.27
Compound (SMILES): Sc1nc(SCc2ccccc2)nc2ccccc12
InChIKey: NYMMQWCIFQJDNY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.41, ALogP 4.21, HBA 4, HBD 1, PSA 25.78, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O
InChIKey: FXYXGRSAQZGIOS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.25, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): COc1ccc(OCCn2cc(C(=N)NO)c3ccccc32)cc1
InChIKey: YNWMGNUQWZNHAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 3.03, HBA 5, HBD 3, PSA 79.5, QED 0.37
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
InChIKey: SXQCTESRRZBPHJ-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 558.68, ALogP 4.01, HBA 7, HBD 1, PSA 130.96, QED 0.19
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: LYHIAHWATTYRAK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7452 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.32, ALogP 4.43, HBA 5, HBD 1, PSA 50.78, QED 0.62
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MIHYNNNZRUFMHZ-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 434.54, ALogP 3.86, HBA 7, HBD 1, PSA 105.4, QED 0.55
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1
InChIKey: PPYOTVUPXFKOLY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.73, ALogP 2.83, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1cc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2cc1N
InChIKey: CUFSFNRFDWZTOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.37, ALogP 2.03, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): CC(=O)C(Sc1nn(C)c(=S)s1)C(=O)Nc1ccccc1
InChIKey: DXMRZRZCCWGTLC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.47, ALogP 2.9, HBA 7, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(OC)c2)c1C
InChIKey: PIPALFJORLHUMM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 301.35, ALogP 4.23, HBA 5, HBD 1, PSA 76.04, QED 0.66
Compound (SMILES): OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21
InChIKey: UADOBENHDRZEKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 4.24, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIKey: HFIPUNBOEBEEST-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.53, ALogP 4.02, HBA 7, HBD 2, PSA 72.48, QED 0.62
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
InChIKey: ZZNAEKUGXVDZFY-MOSHPQCFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.47, ALogP 2.76, HBA 8, HBD 0, PSA 90.21, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: NPTIRTKTUKFTHJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.47, ALogP 2.19, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): O=C(NN/C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc21)c1cccnc1
InChIKey: ISFBUHKLGKVGDR-ZHZULCJRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: YCWAMAPBTSZOPK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: NXRKXQLWXYVWIY-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 353.47, ALogP 3, HBA 5, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: JFLXOUGKKSBYLB-CSKARUKUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 2.73, HBA 4, HBD 0, PSA 57.3, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: ILUMQLYFKWBLHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.58, ALogP 4.03, HBA 9, HBD 1, PSA 98.42, QED 0.52
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: LZWIHINQWHMUFB-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  22160 nM (pChEMBL 4.6539998054504395)
Descriptors: MW 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: DBGGLZDZRKKRJE-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 488.55, ALogP 4.69, HBA 8, HBD 2, PSA 108.97, QED 0.26
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: RRABPWFMLNFGOQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.54, ALogP 4.36, HBA 7, HBD 1, PSA 103.18, QED 0.4