lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: VXQCFYVSUXZUTE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 3.37, HBA 5, HBD 1, PSA 44.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: MIPOWFJJQUUMTF-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 284.23, ALogP 3.05, HBA 5, HBD 1, PSA 114.96, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: KGZYPBULMXIVMH-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 295.3, ALogP 3.95, HBA 6, HBD 1, PSA 84.22, QED 0.77
Compound (SMILES): Cc1nc(Nc2ccccc2)nc(O)c1CCC(C)C
InChIKey: JNZMJDBDSSBANH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.36, ALogP 3.82, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): Cc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)o1
InChIKey: VFAQKHZBOKAOSQ-UKTHLTGXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.93, HBA 4, HBD 0, PSA 51.8, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NNC(S)=NC(C)c2ccccc2)c2ccccc2n1
InChIKey: CLSFCARTCOTXFJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.47, ALogP 3.82, HBA 3, HBD 3, PSA 66.38, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccs3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: YIDDHVXSPBHXFX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 398.88, ALogP 4.86, HBA 6, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1
InChIKey: RMFPYINSBAONBA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.39, ALogP 4.83, HBA 6, HBD 0, PSA 68.66, QED 0.47
Compound (SMILES): CCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O
InChIKey: NSBQCEKMNRULSR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.41, ALogP 3.23, HBA 5, HBD 0, PSA 62.99, QED 0.77
Compound (SMILES): Cc1ccccc1-c1nc2cc(Cl)ccc2o1
InChIKey: DNQYCDYGEVZKKU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 243.69, ALogP 4.46, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): Cc1cccc(OC2(c3ccccc3)OC(=O)c3ccccc32)c1C
InChIKey: LXYDGVHSERPTOS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.38, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1[N+](=O)[O-]
InChIKey: OOOIRBWWVQJIKS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 411.44, ALogP 4.56, HBA 6, HBD 2, PSA 110.57, QED 0.44
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)Cc1cccs1
InChIKey: RGGBYKUGIVGJOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.55, ALogP 3.2, HBA 6, HBD 0, PSA 80.06, QED 0.56
Compound (SMILES): Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C
InChIKey: MDYBDMINLUNLIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.32, ALogP 2.51, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): Oc1ccc(N2CCN(Cc3c(-c4ccccc4)nc4ccccn34)CC2)cc1
InChIKey: FQOHQWBNIQUQCJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.48, ALogP 4.03, HBA 5, HBD 1, PSA 44.01, QED 0.58
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: XEVWYTOKVJVRIY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.45, ALogP 4.48, HBA 7, HBD 0, PSA 69.88, QED 0.47
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1
InChIKey: CYXUKQKLLFEEKZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.42, ALogP 4.06, HBA 5, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC
InChIKey: CNQUKOJNLRDQBY-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 344.46, ALogP 1.89, HBA 6, HBD 1, PSA 98.71, QED 0.86
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIKey: RLRNPHISVAQKAJ-ACCUITESSA-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 317.34, ALogP 4.13, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COc3ccc(C)nc3[N+](=O)[O-])c2C)cc1
InChIKey: UESVFZUIBJDQDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.42, ALogP 3.98, HBA 7, HBD 0, PSA 96.49, QED 0.34
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1
InChIKey: ZOOMXEUOHHQYSZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.84, ALogP 4.08, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): Nc1nnc(COc2cccc(C(F)(F)F)c2)s1
InChIKey: STVQLNHEMZCCDB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.25, ALogP 2.72, HBA 5, HBD 1, PSA 61.03, QED 0.94
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIKey: XITGBOXOLFNAPW-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.88, ALogP 2.87, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(OC)cc2)nc1SC
InChIKey: GOTQDDBTPPOLFG-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.4, ALogP 1.87, HBA 7, HBD 0, PSA 74.08, QED 0.78
Compound (SMILES): Cc1nc2ccccc2c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: GLMXCYNQAMJMGO-VAWYXSNFSA-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 289.33, ALogP 4.14, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)C(=O)CC2(C)C)C(C)(C)CC(=O)C1O
InChIKey: RQWOHGAQECLWCJ-LGRNBLSQSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 596.85, ALogP 8.91, HBA 4, HBD 2, PSA 74.6, QED 0.25
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: NWUHEUIFOZPWGA-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 436.95, ALogP 6.28, HBA 6, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): O=C(NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIKey: WAMYHPVYOFPIMH-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 15484 nM (pChEMBL 4.809999942779541)
Descriptors: MW 431.17, ALogP 2.97, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: ZAEWDKBDPROWRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.78, ALogP 3.09, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): S=C(c1nc2ccccc2[nH]1)N1CCOCC1
InChIKey: WSTNDGPPTDUGNO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 1.57, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CC(C)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC21
InChIKey: BHMAAIAPZUZRTC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.77, ALogP 4.06, HBA 4, HBD 2, PSA 75.4, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2)cc1
InChIKey: AFRXVGBTJGXPMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.43, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(c3c(C#N)c(C(F)(F)F)nn3C)CC2)c1
InChIKey: XWPUVAJJCDJDDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.36, ALogP 2.65, HBA 6, HBD 0, PSA 57.32, QED 0.84
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: FVTLKKXKLCRCRQ-CMDGGOBGSA-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 243.33, ALogP 3.87, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccc(OC)cc3)c2n1
InChIKey: FWFZTXJJDSTZSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.37, ALogP 2.52, HBA 7, HBD 1, PSA 85.95, QED 0.72
Compound (SMILES): Cl.O=C(CN(CCO)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LMOMYUUCZYEFIW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.46, ALogP 2.57, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\OC[C@@H](O)COCc2ccco2)cc1
InChIKey: UTAAUBLRMDMKOL-XTNBHEKKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 579.65, ALogP 5.03, HBA 10, HBD 1, PSA 118.18, QED 0.11
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: LPJMIKGVKUXFKJ-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 490.56, ALogP 3.33, HBA 10, HBD 1, PSA 107.65, QED 0.36
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: BDTBUWNFRYAOQH-GFCCVEGCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 0.12, HBA 8, HBD 0, PSA 76.38, QED 0.79
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIKey: KXTOONSIFLGUPE-VWLOTQADSA-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 510.57, ALogP 4.08, HBA 7, HBD 2, PSA 123.94, QED 0.33
Compound (SMILES): COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1
InChIKey: XNQJBVPZJSQKOG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.41, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIKey: HZQFWKSOCUAMFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.51, ALogP 3.11, HBA 7, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3nc2O)C2CCCC2)cc1
InChIKey: OJMFRUZETINIEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)c1
InChIKey: XYPFUCMRLGNLML-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.78, ALogP 4.26, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3038 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): NC(=S)N=Nc1c(O)[nH]c2ccc(F)cc12
InChIKey: RSUWLJIANWBTGS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 238.25, ALogP 2.34, HBA 3, HBD 3, PSA 86.76, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1
InChIKey: CGBXUOUMCZINOY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KWBNDLSDVVMUEV-GOSISDBHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.9, ALogP 4.43, HBA 7, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UATPTRKWMFZYHE-QGHDBFBESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 693.77, ALogP 5.35, HBA 8, HBD 0, PSA 99.54, QED 0.23
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): COC(=O)c1ccc(OCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)cc1
InChIKey: DUNRFENRDPENEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.38, ALogP 1.17, HBA 8, HBD 2, PSA 138.43, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1
InChIKey: YVLAALJJTKYCFZ-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 364.39, ALogP 3.76, HBA 8, HBD 0, PSA 94.91, QED 0.38
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: ICJYMTLBNNQGCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.37, ALogP 5.18, HBA 5, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: GTFOTXQFXHOBJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.26, ALogP 2.82, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1
InChIKey: LHFVEQSJXVVIBI-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 463.39, ALogP 6.11, HBA 4, HBD 2, PSA 81.42, QED 0.44
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIKey: YTBLBUCXWXBYTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1
InChIKey: HOCMPYZCTOOHOQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.09, ALogP 2.79, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIKey: ZYWKDZFDUPWFBV-FMIVXFBMSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9798 nM (pChEMBL 5.010000228881836)
Descriptors: MW 281.27, ALogP 3.25, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: GINHARQEZJAYHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 3.3, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c1
InChIKey: IYANEBMJJATVDX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.28, ALogP 3.68, HBA 4, HBD 0, PSA 49.62, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
InChIKey: FTSCAFCBIYERSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(-c2ccnc3nc(N4CCOCC4)nn23)cc1
InChIKey: WGZDSFYVSJQPMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.35, ALogP 1.64, HBA 7, HBD 0, PSA 64.78, QED 0.73
Compound (SMILES): Cn1nc(CC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIKey: XNPCUSNFAOCXGB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.37, ALogP 1.92, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CCCCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21
InChIKey: VWIVVYLFOLDUDZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.63, ALogP 4.5, HBA 9, HBD 1, PSA 97.42, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)CC(C)C)cc1C
InChIKey: NWLXQHNIOUJTGA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.46, ALogP 3.09, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)OCO2
InChIKey: QQMGDNHWGABDQQ-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 370.39, ALogP 3.49, HBA 7, HBD 1, PSA 90.66, QED 0.54
Compound (SMILES): CCCCCCc1ccc(-c2ncc(N)cn2)cc1
InChIKey: XSCOPVUZVBHGEY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.36, ALogP 3.85, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1ccccc1
InChIKey: XHPQLCFYRGYKAK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.33, ALogP 3.69, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: SGEGTIIJHLHULJ-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 339.48, ALogP 4.77, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])o1)NNC(=O)c1ccc(F)cc1
InChIKey: HXOOESROJHMMSY-FNORWQNLSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 319.25, ALogP 1.8, HBA 5, HBD 2, PSA 114.48, QED 0.51
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-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 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1.[Cl-]
InChIKey: CKINWLPITKTYNS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.41, ALogP 4.31, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JFKPYUBHTOUKDP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.53, ALogP 2.69, HBA 7, HBD 1, PSA 89.35, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: HYMFJDOCRJHHTH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COC(=O)c1c(C#N)c(N)nc2c1CCCC2
InChIKey: KTHIJTUJUXPDDZ-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 231.25, ALogP 1.2, HBA 5, HBD 1, PSA 89, QED 0.73
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)CC
InChIKey: YHSLYPIAMNDHBL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.32, ALogP 0.61, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): O=C1CCCCc2sc(Br)c([N+](=O)[O-])c2N1
InChIKey: YEOVAOQAYKPKAK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.15, ALogP 3.08, HBA 4, HBD 1, PSA 72.24, QED 0.64
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(Cl)cc12
InChIKey: VLHNRAZJDFPUNF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 262.72, ALogP 4.17, HBA 3, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1CSc1ccccn1
InChIKey: UTKZKGGRJXHSHT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.56, ALogP 6.29, HBA 5, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: HDGVSEDEVDLIFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 2.9, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)N3N=Cc4ccccc4C3C23C(=O)c2ccccc2C3=O)cc1OC
InChIKey: BBEDGAJDIJKHKB-AJRFNQODSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 538.6, ALogP 4.97, HBA 8, HBD 0, PSA 94.5, QED 0.34
Compound (SMILES): Cc1nc(C(F)(F)F)c(C(=O)Sc2ccccc2)s1
InChIKey: CNTPRWOKFOVCCZ-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 303.33, ALogP 4.4, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(-c3cn4cccnc4n3)ccc2OC)c1
InChIKey: URPBKDWEHABJDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.42, ALogP 4.06, HBA 6, HBD 2, PSA 89.78, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: QQHKDSALXVZYJY-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.52, ALogP 4.31, HBA 6, HBD 2, PSA 106.62, QED 0.42
Compound (SMILES): Cl.Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccc(Br)cc12
InChIKey: VSQLJZNBSAFAIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.25, ALogP 2.53, HBA 6, HBD 1, PSA 88.49, QED 0.71
Compound (SMILES): c1ccc(OCCSc2nc3ccccc3[nH]2)cc1
InChIKey: UEYUFQWEHMSHIX-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 270.36, ALogP 3.73, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])s2)C1=O
InChIKey: BPWLZLMNMKZPLP-XQRVVYSFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.25, ALogP 0.75, HBA 6, HBD 1, PSA 109.62, QED 0.37
Compound (SMILES): Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1
InChIKey: CRZKXAVOSBDDBX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): CCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIKey: NCYZJBUFZVRLLQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.35, ALogP 2.7, HBA 5, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: MBMXHONIKUFRAB-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.94, ALogP 5.24, HBA 6, HBD 2, PSA 100.65, QED 0.3