lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1
InChIKey: MCJNXCOLFBZYNX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.93, HBA 2, HBD 1, PSA 37.27, QED 0.9
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: QUXHHAVSQLVISY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 315.31, ALogP 3.56, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C
InChIKey: KQJSQWZMSAGSHN-WQBJYAPPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: NKECKSNFNCEJGU-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 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2ccccc2)o1
InChIKey: CKIAVRVJDXOFFB-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: PMIBEPLMHZSRRL-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 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1
InChIKey: KIQKNOSKYQWLAW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: OCQYWTILVJPUAK-NRFANRHFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.46, ALogP 5.19, HBA 3, HBD 0, PSA 28.48, QED 0.57
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: DKSFHECAITUVNW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.49, ALogP 4.34, HBA 5, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: QWZLBLDNRUUYQI-UHFFFAOYSA-M
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7803 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): Cc1cccc(OCCn2c(-c3ccco3)nc3ccccc32)c1
InChIKey: BBPWBMDFUSQAJR-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 318.38, ALogP 4.68, HBA 4, HBD 0, PSA 40.19, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: SEBZYCZOQDPQHF-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 408.72, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1Nc1nc2ccccc2o1
InChIKey: DSBKIFSNXSTBFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.31, ALogP 4.62, HBA 5, HBD 1, PSA 56.52, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(Br)o2)no1
InChIKey: QLLJJRSZQXRNKB-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 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1
InChIKey: SOBDWVFMGUCUET-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.46, ALogP 4.24, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCCCCC3)cc(C)nc12
InChIKey: IXHRPSIJGXCIOH-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 350.47, ALogP 4.4, HBA 5, HBD 0, PSA 42.66, QED 0.7
Compound (SMILES): CC(=O)Oc1cc2oc(=O)cc(C)c2cc1OC(C)=O
InChIKey: JMRACYBIVVGICX-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 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: HMCAXPDVRANCOL-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  40200 nM (pChEMBL 4.395999908447266)
Descriptors: MW 470.34, ALogP 3.78, HBA 6, HBD 3, PSA 109.1, QED 0.2
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: RUAWVULWPTYWLK-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 299.36, ALogP 4.07, HBA 4, HBD 1, PSA 71.82, QED 0.45
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: XXXAYHZQJXGIKW-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 424.48, ALogP 2.58, HBA 7, HBD 2, PSA 113.34, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: VENGYPNOQYXRLX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 366.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QQNMHBOUINCTIU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.37, ALogP 1.68, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SHUWDTVLRJIUBG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 277.71, ALogP 3.26, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc21
InChIKey: FJCXJDYIKMDJRN-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.45, ALogP 5.59, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1
InChIKey: UNOMFBSHXIYLIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2481.06 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.44, ALogP 5.29, HBA 6, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(C(C)(C)C)CS3)c1
InChIKey: WJHCCSRZEBRIMU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 302.4, ALogP 3.31, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
InChIKey: ZCZICLBHEMJFJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.57, ALogP 5.21, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1
InChIKey: LAVKTTKOAKQAKN-JYRVWZFOSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4509 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.15, ALogP 4.03, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21.Cl
InChIKey: JRZWHLCXWQWKIT-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.38, ALogP 2.31, HBA 6, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-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 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): O=C(O)c1ccc(C2CCCCC2)cn1
InChIKey: LUNILJUTNGKCJL-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 205.26, ALogP 2.83, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: IKXXSRXDFHGKST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 3.79, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1
InChIKey: ZZJHYCXSKFDYNG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 30760 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.42, ALogP 2.75, HBA 5, HBD 2, PSA 93.09, QED 0.72
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: OLNGYGWNTPUKSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccccc4)nc23)n1
InChIKey: QTXRPASVXQWVIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.28, ALogP 1.26, HBA 7, HBD 1, PSA 86.92, QED 0.56
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: HNASIMBMXSXIHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 283.27, ALogP 1.4, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: PITCNLCEBRHIAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 299.73, ALogP 1.91, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: MMSBEDKQYXATNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.18, ALogP 2.02, HBA 7, HBD 1, PSA 86.92, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1
InChIKey: CZTHOMSSFZEDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 295.31, ALogP 1.27, HBA 8, HBD 1, PSA 96.15, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(F)c1
InChIKey: LMQNBSXCIOOYRS-XYLBCIRHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1c(F)cccc1F
InChIKey: UJXZIZJAELMUHW-RIVGWTAASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1F
InChIKey: KUBVRBHREBOZQR-JNXJTYLLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 506.58, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.59
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc21
InChIKey: WQRRUNWBRWNYJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.58, ALogP 4.28, HBA 7, HBD 2, PSA 87.55, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIKey: JLYIHNZUVHORKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.55, ALogP 2.64, HBA 7, HBD 2, PSA 87.55, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1
InChIKey: GZXCZVWLOARPPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.52, ALogP 2.25, HBA 7, HBD 2, PSA 87.55, QED 0.63
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)cc1
InChIKey: VTFLALQGBLPAOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.46, ALogP 3.5, HBA 6, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIKey: ZUSBWIIWJLIUGV-PKNBQFBNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.95, ALogP 4.79, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: YNKCZNKWELASHH-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 612.29, ALogP 6.52, HBA 5, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cccs1
InChIKey: FBRHQUFYVIYROH-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.4, ALogP 5.21, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: DVGLBPQHGMQTPK-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 591.34, ALogP 5.57, HBA 4, HBD 1, PSA 83.55, QED 0.23
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIKey: YRLWOUXQTIDPEK-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: YMBOZHBXRGFOHL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 538.46, ALogP 4.76, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: RMDMQWBLROBEJO-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 561.5, ALogP 5.67, HBA 5, HBD 4, PSA 130.69, QED 0.18
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: SAAANUYWBMKBFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.28, ALogP 1.17, HBA 9, HBD 1, PSA 130.06, QED 0.43
Compound (SMILES): CCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21
InChIKey: WXXKMZHGBWNPMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.75, ALogP 2.4, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: PTHJOKZGPLNYAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: GMRHTQCCQOJVEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.4, ALogP 3.11, HBA 7, HBD 1, PSA 86.92, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: BZFJGKHIEZMTSV-TZDUGODVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.59, ALogP 4.18, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIKey: BQZXWVJPEGSSMW-TVLLSFCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.59, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CC(C)[C@@]1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIKey: BEBVWPGZDHLIHL-TVLLSFCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.59, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
InChIKey: BVHGPAUHGYTFMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.48, ALogP 4.54, HBA 7, HBD 2, PSA 97.2, QED 0.42
Compound (SMILES): COC(Cn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21)OC
InChIKey: WTSKLBVBUJRZSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.56, ALogP 3.59, HBA 9, HBD 2, PSA 115.66, QED 0.35
Compound (SMILES): O=CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: OGAYOZJQEPKLSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.49, ALogP 3.17, HBA 8, HBD 2, PSA 114.27, QED 0.43
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1
InChIKey: ZPRALLKVXGZIAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.62, ALogP 4.07, HBA 8, HBD 2, PSA 100.44, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: JOWYVJZEPBOMSV-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 573.35, ALogP 5.43, HBA 4, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZXYKWXOELKVFQP-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 606.26, ALogP 6.46, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VTYAPRPONJCFAM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 571.82, ALogP 5.8, HBA 4, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: NZCUOOWQAWCQOB-VZUCSPMQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.82, ALogP 5.8, HBA 4, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: LXNKUNKMYYJPKD-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 547.47, ALogP 5.62, HBA 5, HBD 4, PSA 130.69, QED 0.2
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: PDDCXLRXZGFYCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: QKVZOWPLOFOSQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.3, ALogP 3.73, HBA 7, HBD 1, PSA 86.92, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(N)n3n2)cc1
InChIKey: RWUVXOBBTQTDLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.43, ALogP 2.97, HBA 8, HBD 1, PSA 96.15, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: UDLCSCAETZRITG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.39, ALogP 2.93, HBA 7, HBD 1, PSA 90, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: RJRNIYNYPSVEPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.83, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)C1CC1
InChIKey: FQWWSQPJRJTBBA-BOPHNKSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 434.57, ALogP 4.03, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(Cl)cc1
InChIKey: HBCBDBJOYXEMJV-GIEZCARCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.97, ALogP 4.27, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
InChIKey: MCQOPISOSREHDL-GIEZCARCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 446.51, ALogP 3.75, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCCC4)c3n2)cc1
InChIKey: AUPCSHZFYYOJPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.65, ALogP 4.46, HBA 8, HBD 2, PSA 100.44, QED 0.37
Compound (SMILES): CN(C)CCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: JKYVJQWMGYWEPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 529.65, ALogP 3.13, HBA 9, HBD 3, PSA 112.47, QED 0.27
Compound (SMILES): CN1CCN(CCn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: PJNNGEPEBZKRBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 541.66, ALogP 3.22, HBA 9, HBD 2, PSA 103.68, QED 0.37
Compound (SMILES): CCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)c(F)c1
InChIKey: SMCAMLBVPBWGKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 363.37, ALogP 2.29, HBA 4, HBD 4, PSA 113.01, QED 0.35
Compound (SMILES): CCCCCc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: VYKOHCADRJRQNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 455.92, ALogP 4.47, HBA 4, HBD 4, PSA 113.01, QED 0.28
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: BAPITVWOROYTDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 423.45, ALogP 3.26, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3
InChIKey: DWUHGPPFFABTIY-RLWZQHMASA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q5TKS0
Assay: Inhibition of Staphylococcus aureus FabF
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 425.48, ALogP 4.02, HBA 5, HBD 4, PSA 123.93, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)cc1
InChIKey: WRWMRVMIRWYQQO-VZUCSPMQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.36, ALogP 5.29, HBA 4, HBD 1, PSA 83.55, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: RZWWSHIRKIGVTP-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 593.46, ALogP 6.37, HBA 5, HBD 1, PSA 83.55, QED 0.26
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccs1
InChIKey: RVZAONNAUMCFCL-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 201.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.57, ALogP 5.06, HBA 5, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CCCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: FCQXBWILDPXQBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 317.4, ALogP 3.54, HBA 8, HBD 0, PSA 61.15, QED 0.54
Compound (SMILES): CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: JWEVOFQLEUHFBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 303.37, ALogP 3.15, HBA 8, HBD 0, PSA 61.15, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: HHGORBANVQEXRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.28, ALogP 3.69, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: NBXZRVOKYGLZDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.41, ALogP 2.94, HBA 8, HBD 1, PSA 99.23, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: XVNWEFTXOFISQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.39, ALogP 2.84, HBA 9, HBD 1, PSA 133.14, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)n3n2)cc1
InChIKey: BHIAMMOJJASTFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 4.17, HBA 9, HBD 0, PSA 107.51, QED 0.32
Compound (SMILES): CCN1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: KYVLHNVULSKMIS-PAUUBVRYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.54, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCNCC4)c3n2)cc1
InChIKey: GNYQXZOLUIPGGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.63, ALogP 2.88, HBA 9, HBD 3, PSA 112.47, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1
InChIKey: NLKBXYZEDAMSSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.51, ALogP 2.97, HBA 8, HBD 3, PSA 117.43, QED 0.41
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
InChIKey: GMASZVAHNYVURN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 624.67, ALogP 4.77, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
InChIKey: ABOUWUWXUJHANF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 610.64, ALogP 4.43, HBA 8, HBD 3, PSA 116.65, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: UMANUGUGHDROEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 622.65, ALogP 4.53, HBA 8, HBD 2, PSA 107.86, QED 0.33
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: QRQHRPXNUZROOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 650.71, ALogP 5.31, HBA 8, HBD 2, PSA 107.86, QED 0.28
Compound (SMILES): CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21
InChIKey: PIBYKCQZEFWRSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 556.67, ALogP 3.89, HBA 8, HBD 3, PSA 116.65, QED 0.29
Compound (SMILES): CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: QOPDQIJAEIICJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 568.68, ALogP 3.99, HBA 8, HBD 2, PSA 107.86, QED 0.36
Compound (SMILES): CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)cc3)nc21
InChIKey: ZUZKIBPSJJPLFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.65, ALogP 3.64, HBA 8, HBD 3, PSA 116.65, QED 0.33