lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIKey: PSVVXFCWXIVLTM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.33, ALogP 2.42, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: RGVHRTBJVKGVCC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.46, ALogP 4.21, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(CCN)=NCC2
InChIKey: FTTGFTOQWXLSSZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.3, ALogP 1.4, HBA 4, HBD 1, PSA 56.84, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIKey: KDUVHLMSMJXQCF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.73, ALogP 3.56, HBA 3, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCCCCC3)noc1-2
InChIKey: WVWVJNQGPSJDHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): O=C(Nc1cc(=O)c2ccccc2o1)N1CCOCC1
InChIKey: XJQPOIFCIQDOOF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.28, ALogP 1.66, HBA 4, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): Cc1nnc2nc(SCC(=O)NCC3CCCO3)n(-c3ccc(Br)cc3)c(N)c1-2
InChIKey: SRVMPDDAKJVLGU-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.39, ALogP 2.81, HBA 8, HBD 2, PSA 107.95, QED 0.42
Compound (SMILES): COCc1cc(C)nc(NC2CCCCC2)c1C#N
InChIKey: QJWCTDCYFSLQAW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.35, ALogP 3.15, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)o1
InChIKey: FOBNNSSNVSMNMG-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 242.69, ALogP 2.69, HBA 5, HBD 1, PSA 48.15, QED 0.82
Compound (SMILES): CCOc1nc(N=C(N)N)nc2c(C)cccc12
InChIKey: FIIINVTXWYOJPG-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 245.29, ALogP 1.24, HBA 4, HBD 2, PSA 99.41, QED 0.63
Compound (SMILES): Nc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: REYOCEWWSNTXIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 180.12, ALogP 0.71, HBA 6, HBD 1, PSA 108.08, QED 0.39
Compound (SMILES): CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1
InChIKey: GPRVGNYBRCIJBM-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 351.41, ALogP 3.4, HBA 7, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): Cc1cc(C(=O)O)c(O)nc1C
InChIKey: RRZTUQQCXRBPRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 167.16, ALogP 1.1, HBA 3, HBD 2, PSA 70.42, QED 0.66
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccco1
InChIKey: RVQLAJSJIFAYBD-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 204.23, ALogP 2.08, HBA 3, HBD 1, PSA 47.17, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(O)[nH]n2)c(C)c1
InChIKey: OODUMHPKISUOEG-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 188.23, ALogP 2.4, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): CCOc1cccc(C(=O)Nc2nnc(-c3ccco3)s2)c1
InChIKey: AUGBKBASRNTBQI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.35, ALogP 3.45, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CCCCCNc1nc(NCCCO)c(C#N)c2c1CN(C)CC2
InChIKey: BTXROBZDLNQXQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.46, ALogP 2.34, HBA 6, HBD 3, PSA 84.21, QED 0.6
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: NOFMWORTXYSFEE-ATEJDMMGSA-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 488.54, ALogP 2.09, HBA 6, HBD 0, PSA 101.06, QED 0.44
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2)no1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXIQDWSDOYUADA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.35, ALogP 5.74, HBA 4, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: KLFYXOBBODCPSZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.42, ALogP 2.72, HBA 7, HBD 1, PSA 111.64, QED 0.62
Compound (SMILES): CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2nc1O)C(=O)NC1CCCCC1
InChIKey: SDACTFXNGMCQLR-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 438.62, ALogP 4.89, HBA 4, HBD 2, PSA 68.7, QED 0.67
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OCc3ccccc3)cc2)no1
InChIKey: SRIIENURHIPDFI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 470.48, ALogP 5.25, HBA 7, HBD 1, PSA 106.01, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)o1
InChIKey: WWXLJKOHVIOUGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.45, ALogP 3.74, HBA 3, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): CC(C)(C)c1nc2scc(-c3cccs3)c2c(=O)o1
InChIKey: ICEASDDVJYLFJT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.4, ALogP 4.28, HBA 5, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): O=C(O)c1cccnc1SCCc1ccccc1
InChIKey: UZERZZRWECLIKE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.33, ALogP 3.11, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(F)c1
InChIKey: BXTITEMPRRRNBG-QFIPXVFZSA-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 409.51, ALogP 4.43, HBA 5, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIKey: BHAMCCHTKMXXMD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.3, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): CCC(C)c1ccccc1NC(=O)C(C)N(C)Cc1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: MLWSGSBUJXRPDK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.49, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)N4CCOCC4)nc(N)c23)CO1
InChIKey: QCQRPFAXRRCOTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.52, ALogP 2.08, HBA 8, HBD 1, PSA 90.57, QED 0.63
Compound (SMILES): Clc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1
InChIKey: YMZVLZHCYJIACQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.68, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CCOc1ccc(CCNC(=O)C(CC)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC
InChIKey: AFIAJHYZDKXGIX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.61, ALogP 4.13, HBA 8, HBD 1, PSA 86.86, QED 0.37
Compound (SMILES): C=CCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: GUIVINMKNHTJJH-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 256.33, ALogP 4.15, HBA 4, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1
InChIKey: YNFAAYXYBIPRAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.81, ALogP 2.5, HBA 6, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1
InChIKey: AZXVHGLYSPMUHG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.51, ALogP 4.24, HBA 7, HBD 1, PSA 97.8, QED 0.49
Compound (SMILES): CCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: DONFASZEPYXVMK-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.51, ALogP 5.01, HBA 5, HBD 0, PSA 59.23, QED 0.35
Compound (SMILES): CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21
InChIKey: KZLPAAATSBKGPW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QWJMXURFUSFTNV-AUEPDCJTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.61, ALogP 7.92, HBA 2, HBD 1, PSA 46.17, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C
InChIKey: FJGFNKXGFDFUNI-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 468.6, ALogP 4.76, HBA 8, HBD 1, PSA 115.87, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: OTJABGLNFNSTKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.57, ALogP 5.08, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: QHMGJVQGUNNSPA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.38, ALogP 2.83, HBA 8, HBD 2, PSA 108.47, QED 0.69
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIKey: ITHTVAOJVIPHQM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.94, ALogP 4.23, HBA 4, HBD 1, PSA 65.01, QED 0.64
Compound (SMILES): O=C(NCCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GYDSTQXJLLEDBS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.39, ALogP 3.65, HBA 6, HBD 3, PSA 113.42, QED 0.44
Compound (SMILES): CN1CCN(c2cc(-c3cc(O)c4ncccc4c3)ccn2)CC1
InChIKey: INYHMKFEIYIEMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 2.75, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CCN=C(S)NNc1ccccc1
InChIKey: DPELBGAJWVGUJS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.29, ALogP 1.91, HBA 2, HBD 3, PSA 36.42, QED 0.3
Compound (SMILES): Cc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: GNABGVZGNPIOIL-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 294.36, ALogP 2.85, HBA 5, HBD 2, PSA 73.35, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCOCC1
InChIKey: JQHSWMRGAUNNPC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.17, ALogP 3.12, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: XJFJINZMGHGLPK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.39, ALogP 3.88, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: JXJNRODPYGOYGE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.36, ALogP 4.89, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SQMWSBKSHWARHU-AVNXNWIJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIKey: IRRBBFUDDSRXDM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.39, ALogP 1.86, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Sc1n[nH]c(C2COc3ccccc3O2)n1
InChIKey: WDUGNJIRKJHDNF-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 7291.8 nM (pChEMBL 5.139999866485596)
Descriptors: MW 235.27, ALogP 1.61, HBA 5, HBD 2, PSA 60.03, QED 0.74
Compound (SMILES): COc1ccc(C2(CNC(=O)/C=C\c3ccco3)CCCC2)cc1OC
InChIKey: MBUHXLRLEXBOPE-NTMALXAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.43, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: KPVHQAJENXNUQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.39, ALogP 3.26, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccc(F)cc2)nc(O)c1CCC(C)C
InChIKey: VGLRQUXOPQEKQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.35, ALogP 3.96, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c2ccccc21
InChIKey: XSZRJNMLZVCUNC-MSUUIHNZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.56, ALogP 2.35, HBA 7, HBD 1, PSA 103.86, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NC(C)C)c(=O)[nH]c2c1
InChIKey: BRZIDFJERDUKAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.43, ALogP 1.56, HBA 6, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIKey: RBCIHHYHCNCLDD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 421.44, ALogP 4.6, HBA 5, HBD 1, PSA 68.02, QED 0.43
Compound (SMILES): Cc1c2cnccc2c(C)c2c1c1ccccc1n2CCOC(=O)c1ccccc1
InChIKey: PPANGFXMJDUHNG-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.47, ALogP 5.82, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): c1ccc2sc(SCSc3nc4ccccc4s3)nc2c1
InChIKey: MXPRFFFCRFBOPX-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.53, ALogP 5.75, HBA 6, HBD 0, PSA 25.78, QED 0.35
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1F
InChIKey: BZJAXBJYQYDDTI-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 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 310.71, ALogP 1.48, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN(c1ccc(C(=O)Nc2nccs2)cc1)S(=O)(=O)c1ccccc1
InChIKey: LJZYYSIPPKMYER-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CN(C)c1ncnc2ccc(-c3ccoc3)cc12
InChIKey: RXFCRZSBAMHUMY-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 239.28, ALogP 2.96, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1
InChIKey: HYWXJPIEFHSGNB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.45, ALogP 4.25, HBA 5, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): CC(O)/C=C/c1cccc[n+]1C.[I-]
InChIKey: OZOUGNRGRPGZJG-UHDJGPCESA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164.23, ALogP 0.91, HBA 1, HBD 1, PSA 24.11, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1CCCCc1ccccc1
InChIKey: FFWJGCZSJMMGEI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.38, ALogP 1.69, HBA 5, HBD 2, PSA 80, QED 0.8
Compound (SMILES): Fc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1
InChIKey: ISVBADRGPSRSQJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 291.29, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1
InChIKey: KWZHBTHVHGVQHG-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 297.83, ALogP 4.15, HBA 3, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
InChIKey: MAFMQEKGGFWBAB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.75, ALogP 2.83, HBA 12, HBD 1, PSA 121.4, QED 0.1
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4nc5ccccc5[nH]4)n3)nc(C)c2c1
InChIKey: XWSYQZVZZMFGFW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.51, ALogP 4.35, HBA 9, HBD 3, PSA 121.73, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccncc1
InChIKey: IINDGZZTWBXFNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.57, ALogP 2.75, HBA 10, HBD 1, PSA 138.15, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1
InChIKey: ULBWRFXUHUOWPV-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 323.33, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1ccco1
InChIKey: ZJZLUSTYWAHDRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.82, ALogP 4.61, HBA 5, HBD 1, PSA 69.29, QED 0.53
Compound (SMILES): CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1
InChIKey: LTTFPUGEFQUOCA-WAYWQWQTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.34, ALogP 1.57, HBA 6, HBD 0, PSA 91.14, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: RITMCBIAGVNBMU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.46, ALogP 2.14, HBA 7, HBD 1, PSA 73.85, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCc2cc(C)n(C)n2)sc1-c1ccccc1
InChIKey: ZEARHEKTDPWUDG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.44, ALogP 3.7, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1
InChIKey: UKPIGHAZWKACNG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.49, ALogP 4.1, HBA 5, HBD 0, PSA 59.5, QED 0.54
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DVXWKHCUMHCUFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): CCOc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O
InChIKey: JZLRHKXCRQSFDX-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 428.29, ALogP 4.33, HBA 4, HBD 2, PSA 78.45, QED 0.65
Compound (SMILES): CCC(=O)OCN1C(=O)C=CC1=O
InChIKey: YXEWPGYLMHXLPS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) ATPase activity
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 183.16, ALogP -0.18, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)N3c4ccc(F)cc4CCC3C)o2)c(C)c1Br
InChIKey: CKTMCUVQVQQRMC-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 446.32, ALogP 5.02, HBA 4, HBD 0, PSA 51.27, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2nnc(S(=O)(=O)c3ccc(C)c(C)c3)c2N)c(C)c1
InChIKey: SWRVDKGXKWNKFB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 2.87, HBA 7, HBD 2, PSA 119.97, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SC(C)C2
InChIKey: CIRBSGKDXMXVRN-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.6, ALogP 3.95, HBA 8, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): O=C1c2ccccc2-c2c1cccc2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PHNVPXGEIXCTCT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.41, ALogP 3.09, HBA 4, HBD 0, PSA 70.83, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIKey: QSPHYELBTCKGID-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 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccco1
InChIKey: HAMXCUKRWMKKRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.43, ALogP 5.74, HBA 3, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIKey: VCRWMKOXJCCNCQ-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 373.43, ALogP 2.56, HBA 7, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cccc2ncccc12)c1ccccc1
InChIKey: ZMGIOHDRVGQVCU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2
InChIKey: FOZWQDASVSXMSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIKey: HRVJDGBVFQGLAE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.5, ALogP 3.96, HBA 9, HBD 0, PSA 83.12, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc1OC
InChIKey: YHSHNVSFZSPPTP-PKNBQFBNSA-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 364.45, ALogP 3.8, HBA 4, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(Nc2ccc(NC(S)=NCc3ccco3)cc2)cc1
InChIKey: RSSWAHJYFRJZNK-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 353.45, ALogP 4.93, HBA 4, HBD 3, PSA 58.79, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(OC)cc3c2=O)cc1
InChIKey: DVTPCRCVITUEFU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.53, ALogP 4.45, HBA 6, HBD 1, PSA 86.63, QED 0.38