lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: MSDAWFCZKULMBB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.75, ALogP 4.91, HBA 5, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: HZRVVJDJSSQEPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.32, ALogP 1.5, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCOC(=O)C1(O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)n21
InChIKey: IHHFDDJLNHIKQZ-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 356.38, ALogP 0.78, HBA 9, HBD 2, PSA 118.72, QED 0.61
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21
InChIKey: BJRDSGROVGTIMG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5122 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.47, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1
InChIKey: ARNQPCCXZWYDNO-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.54, ALogP 4.11, HBA 6, HBD 1, PSA 68.23, QED 0.64
Compound (SMILES): O=C(NN=C1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: OWVOSQSMOUTXIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.28, ALogP 2.69, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1
InChIKey: MTLIIFUNGVOWSM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 436.29, ALogP 2.51, HBA 8, HBD 1, PSA 98.71, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HTDXRQRXFZCXBL-RMKNXTFCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.28, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCCn1ccnc1
InChIKey: RZQXXXPUPIMROL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.9, ALogP 5.14, HBA 7, HBD 1, PSA 88.9, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccco1
InChIKey: FRFKXWZWFYYOHY-BOPFTXTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.37, ALogP 3.16, HBA 5, HBD 0, PSA 68.98, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1
InChIKey: NMONIVDHRRRWGP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.43, ALogP 5.03, HBA 4, HBD 1, PSA 59.31, QED 0.5
Compound (SMILES): CCc1nc(NCCN)c(C#N)c2c1CSC(C)(C)C2
InChIKey: BFHVLWAFTCTCRH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.44, ALogP 2.45, HBA 5, HBD 2, PSA 74.73, QED 0.89
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1[N+](=O)[O-]
InChIKey: TWNYYNOOHDOFDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.35, ALogP 2.08, HBA 6, HBD 0, PSA 106.82, QED 0.2
Compound (SMILES): c1ncn(CCCCOc2ccc3c(c2)CCC3)n1
InChIKey: RCPINNCVRVDTJU-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 257.34, ALogP 2.63, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): CN(CC(=O)Nc1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BNPRKRSNXMOSNY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.21, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCCCCN1CCCC1.O=C(O)C(=O)O
InChIKey: BDMGRACMRZDSKI-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 293.41, ALogP 1.51, HBA 5, HBD 0, PSA 47.24, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccco1
InChIKey: OJBADCZAALMEEN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.36, ALogP 3.82, HBA 5, HBD 2, PSA 89.8, QED 0.73
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(O)cc1
InChIKey: BHYYPSUUVOBYSO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.31, ALogP 0.92, HBA 6, HBD 3, PSA 138.64, QED 0.55
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccn1
InChIKey: VJTIDELFKCJLRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.94, ALogP 3.18, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N3CCCCCC3)no2)cc(C)c1Cl
InChIKey: XBOLVMCYOWDKMP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.86, ALogP 4.54, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: NGANOJFXPPECSK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.86, ALogP 5.51, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): CCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC
InChIKey: UKFPNKWORNZRJI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.6, ALogP 3.7, HBA 8, HBD 0, PSA 86.55, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1Cl
InChIKey: GUZDYWIXZRKLDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.93, ALogP 4.56, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1
InChIKey: ADQXDHGIQDUODD-JLHYYAGUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=c1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cccn1Cc1ccccc1
InChIKey: ZTSBHBIEADMSQQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.9, ALogP 4.89, HBA 6, HBD 0, PSA 60.92, QED 0.42
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1Cc1cccnc1
InChIKey: JFDGJKJWPSCYBK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.31, ALogP 3.03, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): COC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1
InChIKey: SDDIPIYYPSFJAV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 292.21, ALogP 1.48, HBA 8, HBD 0, PSA 130.4, QED 0.47
Compound (SMILES): CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: YRZLMZPVQMJPAK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.57, ALogP 2.62, HBA 11, HBD 1, PSA 88.53, QED 0.59
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1
InChIKey: QMSDIUZGMAXDBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.49, ALogP 4.48, HBA 3, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1noc2ncnc(Sc3ccc(Cl)cc3)c12
InChIKey: DXUNEPBOEAAJJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.74, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIKey: DZXTVDFBASUJCR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COc1cccc(-c2nc3ccccc3s2)c1O
InChIKey: CKFLKUKQCSXXBI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CC(C)Cn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc2c1=O
InChIKey: KLJNWYXYKCFNRH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.48, ALogP 3.99, HBA 7, HBD 1, PSA 80.9, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc(O)c21
InChIKey: HEIUNTCQZMXSDO-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 359.38, ALogP 3.45, HBA 5, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1
InChIKey: PCFFUKIUCCMPTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.88, ALogP 2.82, HBA 6, HBD 2, PSA 100.73, QED 0.7
Compound (SMILES): C=CC(=O)NC(C)(C)Cc1ccccc1
InChIKey: XXSXIHMRESDNPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.28, ALogP 2.31, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIKey: FBFOMFWBVIXBMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.33, ALogP 2.12, HBA 6, HBD 0, PSA 80.05, QED 0.47
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCCCC1
InChIKey: QMFSYNUZYJQESL-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 438.5, ALogP 4.19, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CCCN=C(S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIKey: ZVWKBZNESVBZNR-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 389.59, ALogP 3.7, HBA 5, HBD 1, PSA 44.62, QED 0.49
Compound (SMILES): Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)o1
InChIKey: KYHHZZPBYALQCR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.48, ALogP 2.8, HBA 7, HBD 1, PSA 86.88, QED 0.76
Compound (SMILES): Oc1cc(C2CCNCC2)[nH]n1
InChIKey: ZEIPMWRDENQLAY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 167.21, ALogP 0.58, HBA 3, HBD 3, PSA 60.94, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1
InChIKey: YPTZEWXKMIUKEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 4.11, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)c1ccc2nccnc2c1
InChIKey: GKTOUDJRQSWCBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.29, ALogP 2.34, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccccc23)C1
InChIKey: AEALXMXNXIICRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.47, ALogP 4.25, HBA 5, HBD 0, PSA 59.5, QED 0.48
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccc(F)cc2)n1
InChIKey: OHDMKDVYTFXSKY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.35, ALogP 4.61, HBA 5, HBD 0, PSA 61.04, QED 0.54
Compound (SMILES): O=C(c1cccc(COc2cccc3ccccc23)c1)N1CCCC1
InChIKey: BQALUBOIUUIRLS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 4.65, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: OXPUWPKKVUOOJN-NYYWCZLTSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.4, ALogP 2.92, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): c1csc(-c2csc(-c3cccs3)n2)c1
InChIKey: QZVGIRSOKOZOLV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.38, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: AGAOMWQWVIJILM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 1.15, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: PCKPBDOSSWCUBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.53, ALogP 4.17, HBA 8, HBD 2, PSA 123.46, QED 0.23
Compound (SMILES): C=CCc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: ZXZVNOZWIQFCOM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 5.1, HBA 6, HBD 0, PSA 65.26, QED 0.18
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1
InChIKey: RGCKDQJBGVGRRL-PMWMKWCKSA-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 468.69, ALogP 4.48, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1OC
InChIKey: HWWWQRIELYCUFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.03, ALogP 4.9, HBA 8, HBD 0, PSA 69.48, QED 0.31
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIKey: SSSGETUBQMNOFY-JGKWMGOWSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.95, ALogP 2.88, HBA 6, HBD 2, PSA 123.32, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1
InChIKey: UMIXBIQQTYKPGZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.32, ALogP 3.52, HBA 5, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: MUJZCKSGBHBTSD-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 6529 nM (pChEMBL 5.179999828338623)
Descriptors: MW 472.05, ALogP 6.38, HBA 4, HBD 0, PSA 44.34, QED 0.16
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1
InChIKey: SVCCXMTWKFWWDH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.43, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c(C)cc1Br
InChIKey: IKECZVNXTPDFSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.32, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIKey: BCBQJDFEQBUSHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.81, ALogP 3.77, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CN(C)c1ccc(N2C(=O)CSC2=S)cc1
InChIKey: OAWQCQRGAPYJDD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 252.36, ALogP 2.12, HBA 4, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1cc(OC)c(NC(S)=Nc2cc(Cl)cc(Cl)c2)cc1Cl
InChIKey: DSKKVAAOEAPFKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.71, ALogP 5.69, HBA 3, HBD 2, PSA 42.85, QED 0.4
Compound (SMILES): Cc1nn(C)c(C)c1/C=C/C(=O)c1ccccc1
InChIKey: UUAUUGKHQXBEFP-MDZDMXLPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.31, ALogP 2.93, HBA 3, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: VWUZWIMUBHBTEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.01, ALogP 2.45, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1
InChIKey: YVIJPELUPZUEJX-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Competitive inhibition of HEK293T cells-derived His-tagged APT2 expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by substrate addition by resorufin dye based acetate hydrolysis assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.57, ALogP 3.67, HBA 6, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)o1
InChIKey: JYOJSOMVQPMNFO-SOFGYWHQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.76, ALogP 3.22, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): O=C(CSc1ncccn1)NCc1ccccc1Cl
InChIKey: NIFHXNDZTAHTEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.78, ALogP 2.54, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(C)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: NNCCEFCGRPXGCY-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 438.55, ALogP 3.7, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(-c3nnc(-c4cc(OC)ccc4OC)o3)cc2)cc1
InChIKey: RAHPVBUEPPVRKE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.42, ALogP 5.1, HBA 6, HBD 0, PSA 66.61, QED 0.46
Compound (SMILES): Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1
InChIKey: DAYHQPPTGMEUTM-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 260.15, ALogP 3.02, HBA 4, HBD 1, PSA 51.8, QED 0.9
Compound (SMILES): O=C(COc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ODEJGWJHDSKAHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.95, ALogP 2.26, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: PVTLNMJKLCIZBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): CC1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)CC(C)(C)C2
InChIKey: RKNBNQSHRDRXHV-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 287.4, ALogP 4.35, HBA 3, HBD 1, PSA 49.66, QED 0.72
Compound (SMILES): COc1ccccc1NC(C#N)c1ccccc1OCc1ccccc1
InChIKey: KYFXPHPBTUJULU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 4.95, HBA 4, HBD 1, PSA 54.28, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CC1SC(NN=C2CCCCCC2)=NC1=O
InChIKey: WOJPMEDNVCPNMW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.94, ALogP 3.98, HBA 6, HBD 2, PSA 92.15, QED 0.55
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCc5sccc54)C3=O)c2C)cc1
InChIKey: BOOAAVBIPNGXKJ-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 463.56, ALogP 4.13, HBA 6, HBD 1, PSA 80.64, QED 0.46
Compound (SMILES): CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIKey: NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.29, ALogP 2.24, HBA 4, HBD 0, PSA 58.86, QED 0.54
Compound (SMILES): Cc1ccc2c(N)c(C)ccc2c1
InChIKey: QZTOWNGXBZSHHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 171.24, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC1CCN(c2nnc(N3CCC(C)CC3)c3ccccc23)CC1
InChIKey: PKNUEDARTUTGLI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 324.47, ALogP 4.1, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): COc1cc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC
InChIKey: AKFCFHULPSXOJR-VURMDHGXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.44, ALogP 3.83, HBA 4, HBD 2, PSA 72.58, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1
InChIKey: MGUJPNBADSXKKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1
InChIKey: DODHZFAYTKKOSI-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.38, ALogP 4.81, HBA 6, HBD 2, PSA 100.35, QED 0.49
Compound (SMILES): O=C(NC(NC(S)=Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: DUZVCSGZLCPXQU-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 446.74, ALogP 4.02, HBA 3, HBD 4, PSA 90.79, QED 0.18
Compound (SMILES): COc1ccccc1N1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: ANJZBDNILKRHEF-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc(-c2ccccn2)o1
InChIKey: AMYCUULIFKFHFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 2.7, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1Cl
InChIKey: OEEQSSXQNZFHJE-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 306.77, ALogP 3.88, HBA 3, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): Cc1ccccc1Cn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: VURZOXMVOWGWPH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.32, ALogP 2.97, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1
InChIKey: QSBANWNSFUIUQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.3, ALogP 2.75, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: PVOVIWVQLRMNBU-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.49, ALogP 4.34, HBA 4, HBD 0, PSA 47.03, QED 0.76
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIKey: VOYHACIICNBFFJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.4, ALogP 2.91, HBA 7, HBD 1, PSA 69.04, QED 0.75