lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-ZDUSSCGKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 3572 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IQOHQKZRPPEHQS-CYBMUJFWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 1790.2 nM (pChEMBL 5.75)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IHBUTPJJLSNPKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIKey: FBUHIDBBFAYPPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 2253.8 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.46, ALogP 0.96, HBA 7, HBD 0, PSA 110.29, QED 0.65
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: GMHIOMMKSMSRLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.54, ALogP 1.13, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q5KSK8
Assay: Displacement of [125I]-IP10 from dog CXCR3 expressed in human PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KXYUVZFKXATOCP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.84, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-VYDXJSESSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human Proteinase-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccn3)cc2)C1
InChIKey: JQJWBTBQHCLTMC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 5.01, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: GPCKIBUKXJHNOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Selectivity interaction (Enzyme and Receptor panel (MSD Pharma/Taiwan)) EUB0000750a SLC18A2
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HMGDKYUJSFVHIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIKey: QWZQPWUWGYGVOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Biological Evaluation: The assay was performed using H4 neuroglioma cells and using indirect immunofluorescence detection of the endogenous GR receptor. Fixative: 4% PFA. Permeabilization buffer: 0.3% Triton X-100 in PBS. Primary antibody: 1:200 in 5% BSA block. Secondary antibody: 1:800 in 5% BSA block. HCS Cell Mask: 1:6000 in PBS. DAPI: 100 ng/ml.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 409.88, ALogP 4.13, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12
InChIKey: DXZCXZCCPLYVDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 307.38, ALogP 3.43, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: IMNBYLUXBBXZIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: WPYHRNTUTPZAKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LPTXNCIBYRGGBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.5, ALogP 1.15, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: KSULHWUFLCNHQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIKey: WRROVDDBUYSEPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 432.47, ALogP 1.67, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3
InChIKey: TXFPLECDADHAPB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.38, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.84
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIKey: DXQBRDXSUQRLIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.52, ALogP 1.49, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: LLOHMBFPOYWAIL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.5, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1
InChIKey: KSHSYBSEZAKVGL-OVCLIPMQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.74, ALogP 3.38, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1
InChIKey: LZDAJNLKAUTBLD-OQLLNIDSSA-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 276.32, ALogP 2.73, HBA 6, HBD 0, PSA 60.78, QED 0.49
Compound (SMILES): CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
InChIKey: YBJUUAUZLDWNPE-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2O1
InChIKey: VQVCAICCJKFKMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 486.56, ALogP 2.76, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1nccs1
InChIKey: PMORCTNLMCISSW-OVCLIPMQSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1F)c1nccs1
InChIKey: QCDCIOIHSPGEJE-OVCLIPMQSA-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 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: JPOSZEKFNLCUKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: XPJOSLKXXOAVEN-UHFFFAOYSA-N
Target: Serine hydrolase RBBP9 (SINGLE PROTEIN), Homo sapiens
UniProt: O75884
Assay: Displacement of fluorophosphate-rhodamine from RBBP9 transfected in human HEK293T cells proteomes after 30 mins by SDS-PAGE gel fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.3, ALogP 2.68, HBA 5, HBD 0, PSA 64.96, QED 0.49
Compound (SMILES): CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
InChIKey: NLFVFVQFPLEKDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of cannabinoid CB2 receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 499.35, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: CXC chemokine receptor 3 (SINGLE PROTEIN), Macaca mulatta
UniProt: B8PY99
Assay: Displacement of [125I]-IP10 from rhesus monkey CXCR3 expressed in human PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using felodipine as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000750a SLC6A3
Measurement: Ki = 3137 nM (pChEMBL 5.5)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HMGDKYUJSFVHIY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIKey: ONRNLSDORBCSFL-VQCQRNETSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay
Measurement: EC50 = 18.75 nM (pChEMBL 7.730000019073486)
Descriptors: MW 413.5, ALogP 3.49, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIKey: DXQBRDXSUQRLIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 473.52, ALogP 1.49, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: LLOHMBFPOYWAIL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.5, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1
InChIKey: LZDAJNLKAUTBLD-OQLLNIDSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 2.73, HBA 6, HBD 0, PSA 60.78, QED 0.49
Compound (SMILES): CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
InChIKey: YBJUUAUZLDWNPE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2O1
InChIKey: VQVCAICCJKFKMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.56, ALogP 2.76, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1F)c1nccs1
InChIKey: QCDCIOIHSPGEJE-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: JPOSZEKFNLCUKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 566.1 nM (pChEMBL 6.25)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: XPJOSLKXXOAVEN-UHFFFAOYSA-N
Target: Serine hydrolase RBBP9 (SINGLE PROTEIN), Homo sapiens
UniProt: O75884
Assay: Displacement of fluorophosphate-rhodamine from recombinant RBBP9 transfected in mouse brain membrane proteomes after 30 mins by SDS-PAGE gel fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.3, ALogP 2.68, HBA 5, HBD 0, PSA 64.96, QED 0.49
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to IP10 in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 41052.6 nM (pChEMBL 4.389999866485596)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HMGDKYUJSFVHIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIKey: ONRNLSDORBCSFL-VQCQRNETSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay
Measurement: EC50 = 25.72 nM (pChEMBL 7.590000152587891)
Descriptors: MW 413.5, ALogP 3.49, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIKey: DXQBRDXSUQRLIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 2008.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.52, ALogP 1.49, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: LLOHMBFPOYWAIL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 452.5, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
InChIKey: YBJUUAUZLDWNPE-CMDGGOBGSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1F)c1nccs1
InChIKey: QCDCIOIHSPGEJE-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to MIG in buffer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as a substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 36588.1 nM (pChEMBL 4.440000057220459)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIKey: ONRNLSDORBCSFL-VQCQRNETSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay
Measurement: EC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 413.5, ALogP 3.49, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIKey: DXQBRDXSUQRLIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.52, ALogP 1.49, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
InChIKey: YBJUUAUZLDWNPE-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65