lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: FIHCVWOWPRVEDA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.82, ALogP 5.13, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1
InChIKey: JDUCUFSHTGEQPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.47, ALogP 1.39, HBA 8, HBD 1, PSA 81.51, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: RTIDLRVSJGRENZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.39, ALogP 2.87, HBA 4, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)on2)cc(OC)c1
InChIKey: LQSYDESQZWRMAV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 = 29976 nM (pChEMBL 4.519999980926514)
Descriptors: MW 288.3, ALogP 2.82, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIKey: ODRREPMETVOWCG-MBPYSEENSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.5, ALogP 4.7, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIKey: BGROVFPKHMKQGA-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.46, ALogP 1.02, HBA 10, HBD 2, PSA 141.55, QED 0.45
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): CCC1C=C(c2ccccc2)C=CN=C1N(CC)CC
InChIKey: YFBTWISULVPSAR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 268.4, ALogP 4.36, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RLVLWWQZDKQYGT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.56, ALogP 1.21, HBA 7, HBD 2, PSA 86.38, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: APPLGLBBZPGQBX-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.65, ALogP 0.38, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: DNBUGSJGXQUZHI-KWWJQKEASA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.61, ALogP 0.53, HBA 6, HBD 6, PSA 156.86, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: HSOUWWPIGTVTAZ-YEAPKDELSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 533.45, ALogP 1.11, HBA 6, HBD 6, PSA 156.86, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)C(=O)O
InChIKey: NRUQVLGGFUPVOF-SPEQUKJNSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 566.7, ALogP 0.62, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
InChIKey: SPSXGQDIJAFKPQ-LTIPZMNHSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.63, ALogP -0.16, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CC2CCC1C2)[C@@H](C)O)C(=O)O
InChIKey: BQLARHIUYSAOHF-QKDVZYMOSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 540.66, ALogP 0.23, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CCCCCC1)[C@@H](C)O)C(=O)O
InChIKey: YDFKAYXCBSTKHR-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.65, ALogP 0.38, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCCC1)[C@@H](C)O)C(=O)O
InChIKey: UDNHSVSPBAEXPM-KOLYYURTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 542.67, ALogP 0.77, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)O
InChIKey: GNIWGABHLSLATO-PVMQWSNJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 576.57, ALogP 0.07, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)O
InChIKey: CLNFYZXZEPWINZ-ZTYQMOJCSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 590.6, ALogP 0.46, HBA 7, HBD 7, PSA 194.16, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: UQHFYOATKGJEBF-BRQKXJLLSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 586.69, ALogP 1.19, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1c2ccccc2cc2ccccc12)[C@@H](C)O)C(=O)O
InChIKey: PHJJJMRUGBXMNH-PGZSINSQSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 622.72, ALogP 1.95, HBA 7, HBD 7, PSA 194.16, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1c2ccccc2cc2ccccc12)[C@@H](C)O)C(=O)O
InChIKey: WQNAIFKZOSUNID-LKJHYFBTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 636.75, ALogP 2.34, HBA 7, HBD 7, PSA 194.16, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)O
InChIKey: XMTPXACLDZCBPY-SSKZLDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 646.74, ALogP 2.55, HBA 7, HBD 7, PSA 194.16, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)O
InChIKey: JKZSRFKLNYPPDJ-HUUSFFTHSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 674.8, ALogP 3.33, HBA 7, HBD 7, PSA 194.16, QED 0.06
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: LOKBVOQPMLVOAY-WTNWGCMGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 432.47, ALogP -1.97, HBA 7, HBD 7, PSA 194.16, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: XVBZEYLAAISIDP-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 544.72, ALogP 1.18, HBA 7, HBD 7, PSA 177.09, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: NISYTZQXMHYJCD-VFFNRDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 588.73, ALogP 1.6, HBA 7, HBD 7, PSA 177.09, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: MQVRLOSWHOLIPR-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Inhibition of PSD-95 PDZ3 domain by competitive fluorescence polarization assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 607.56, ALogP 1.76, HBA 7, HBD 7, PSA 177.09, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: VWOKOWYAFVGHDQ-WKLONVCASA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.45, ALogP -2.23, HBA 7, HBD 7, PSA 208.15, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: BVNXVJDQOOZPCM-VFFNRDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 572.66, ALogP 0.8, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: QVZKLLUMEYWUMT-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 591.49, ALogP 0.95, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 16582 nM (pChEMBL 4.78000020980835)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): N=C(N)c1ccc(-n2cc3cc(C(=N)N)ccc3n2)cc1
InChIKey: CYQQTCGLFBQQJR-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.32, ALogP 1.59, HBA 4, HBD 4, PSA 117.56, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RCZYVGFQNYJZNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.39, ALogP 4.27, HBA 6, HBD 1, PSA 111.15, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(-c3cn(CSc4ccccc4)nn3)cc2)cc1
InChIKey: AGYCMYUJQJYIOQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 5.07, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): Oc1cccc(-c2ccc(-c3cn(CSc4ccccc4)nn3)cc2)c1
InChIKey: YUEWKJSWFAGEJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 359.45, ALogP 5.07, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1
InChIKey: JTFMFLAIQXJSOT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.56, ALogP 7.55, HBA 3, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): O=C(OCc1cn(CSc2ccccc2)nn1)c1ccccc1
InChIKey: ZCKKMLHAEFAROR-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.39, ALogP 3.38, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1
InChIKey: NIXYIYZZGPOGPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 4.95, HBA 4, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4ccccc4COc4cccc5ccccc45)cc3)nn2)cc1
InChIKey: NUNRKNTYZRETIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.63, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(OCc2ccccc2-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)c1
InChIKey: AZAUZIIJMGBZFF-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.01, ALogP 8.5, HBA 4, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccccc3COc3cc(C(F)(F)F)ccc3Cl)cc2)nn1
InChIKey: KIXLHHCWCCWXPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.01, ALogP 8.41, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)n2cc(-c3ccc(-c4ccccc4COc4cccc5ccccc45)cc3)nn2)cc1
InChIKey: WUZOZLVAEMEMLW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.62, ALogP 6.28, HBA 7, HBD 1, PSA 111.38, QED 0.23
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(CCCc6ccccc6)nn5)cc4)cc3)cccc12
InChIKey: PEFYOGCDOOKRFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 587.75, ALogP 7.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccccc3COc3cccc4ccccc34)cc2)nn1
InChIKey: PCQQGYOXKYHPCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.63, ALogP 7.9, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): O=Cc1ccc(-c2c(Cc3ccccc3)nnn2CSc2ccccc2)cc1
InChIKey: OYMAQWCXOHAWNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 5.1, HBA 5, HBD 0, PSA 47.78, QED 0.33
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccc(N)cc3)cc2)nn1
InChIKey: MVIUPWZTNZFDLX-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.46, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4ccc(Oc5ccccc5)cc4)cc3)nn2)cc1
InChIKey: WIXOMYYERVEJAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 7.04, HBA 4, HBD 0, PSA 39.94, QED 0.26
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2n1O
InChIKey: RTQWCTDOAZOGRH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH-A using pyruvate as substrate after 5 mins by calorimetric assay relative to control
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP 3.24, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): O=C(O)c1cc2ccc(-c3ccccc3)cc2n1O
InChIKey: JPTIDBKFQSCJSC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH-A using pyruvate as substrate after 5 mins by calorimetric assay relative to control
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.26, ALogP 3.24, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: KGXDBNBXAPVUIM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH-A using pyruvate as substrate after 5 mins by calorimetric assay relative to control
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 321.25, ALogP 4.26, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: OJFZABMXYNBVEK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.87, ALogP 5.48, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIKey: LZXBYWPKXVEZFV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.87, ALogP 5.48, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIKey: VADJPVYODYCBSV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.91, ALogP 5.65, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN)c(C(F)(F)F)c2)CC3)ccn1
InChIKey: DTTIYMKMNDLWNE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.51, ALogP 4.45, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIKey: GOMBEKULXIGEDP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.51, ALogP 4.45, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIKey: LFYSMIYDLWRAKU-SFHVURJKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.51, ALogP 5.05, HBA 5, HBD 3, PSA 106.34, QED 0.44
Compound (SMILES): NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-IBGZPJMESA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-LJQANCHMSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: HHNZAJOXHSVYML-NRFANRHFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 552.6, ALogP 6.05, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: CFHYBQICSRKUFF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 566.62, ALogP 6.48, HBA 5, HBD 3, PSA 92.35, QED 0.28
Compound (SMILES): CC(C)NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: KMAPDDXWMUJZRU-FQEVSTJZSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.6, ALogP 6.02, HBA 5, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: WYRQQURJJXPEAL-XMMPIXPASA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.6, ALogP 5.59, HBA 5, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: WYRQQURJJXPEAL-DEOSSOPVSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 552.6, ALogP 5.59, HBA 5, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CNCc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: CHOXZXLXXUVMGG-OAQYLSRUSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 524.54, ALogP 4.78, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: JJPOCVQOQBXDOT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.8, ALogP 4.27, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(F)c3)cc2o1
InChIKey: HHHMOHRIHKZBMD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.35, ALogP 3.76, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1
InChIKey: ABYADXYJTVWBHA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.36, ALogP 4.64, HBA 5, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): Cc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIKey: LUQZKXYNYVTKLY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 346.39, ALogP 3.93, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2o1
InChIKey: SAOHYTLBHRCWIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.36, ALogP 4.52, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2o1
InChIKey: SPIWIFUAIGGWMR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.36, ALogP 3.53, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(Cl)cc3)cc2o1
InChIKey: ZFELUXBLPCVFBV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.8, ALogP 4.27, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): COc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: UWOFKXQBCKSFJQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.39, ALogP 3.63, HBA 6, HBD 0, PSA 66.49, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIKey: ZAHRTXYUTYHLLU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.36, ALogP 4.52, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cc(F)cc(F)c3)cc2o1
InChIKey: AUMPZNGHFBRUEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.34, ALogP 3.9, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(F)c(F)c3)cc2o1
InChIKey: TUPAPEGOVMHAJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.34, ALogP 3.9, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccc(F)c(F)c3)cc2o1
InChIKey: HUXMMWKRIINTDW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79MZ cells using [1,2-3H]11-deoxycorticosterone/11-deoxycorticosterone
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.31, ALogP 4.11, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): CSc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: GHASTEVBLRFHJB-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.58, ALogP 4.85, HBA 4, HBD 2, PSA 63.32, QED 0.41
Compound (SMILES): CCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: MUNRJWLNSOFTGH-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.54, ALogP 4.69, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CCCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: UAWXOHNBCTWLGC-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.56, ALogP 5.08, HBA 3, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)c1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: JZJXBBRJALGDAW-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.56, ALogP 5.25, HBA 3, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: GPTBUCQREHLVEC-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.63, ALogP 6.17, HBA 3, HBD 2, PSA 63.32, QED 0.41
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VUGRSCSBFOUEBX-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 439.58, ALogP 5.79, HBA 3, HBD 2, PSA 63.32, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: HVICNYDIWPVGLL-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.59, ALogP 5.42, HBA 3, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): CCCCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: TZVDFKIMDUNFSZ-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.59, ALogP 5.47, HBA 3, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(=O)O
InChIKey: QSPKVMUWYRTXFZ-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 489.38, ALogP 4.73, HBA 3, HBD 2, PSA 63.32, QED 0.37
Compound (SMILES): NC(CSC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1)C(=O)O
InChIKey: QKYAXIWENMQTNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.49, ALogP 3.82, HBA 4, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCC(C)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: AEXWHNCQYTYTMP-PKHIMPSTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 548.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.49, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): CCC(CC)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: UPMORWMOEKXBSP-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 357.52, ALogP 4.51, HBA 3, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccs1)C(=O)O
InChIKey: OPUAGXNQMHFBBE-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 369.51, ALogP 4.19, HBA 4, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): c1ccc(Cc2cn(CCc3c[nH]cn3)nn2)cc1
InChIKey: ALQGNVPKKTWRPO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 253.31, ALogP 1.83, HBA 4, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): c1ccc(Cc2cn(CCCc3c[nH]cn3)nn2)cc1
InChIKey: CPWCCIJQANDZQE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 267.34, ALogP 2.22, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): c1ccc(Cc2cn(CCCCc3c[nH]cn3)nn2)cc1
InChIKey: HAVVGSKWBWZXIO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 281.36, ALogP 2.61, HBA 4, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): c1nc(CCCn2cc(CN3CCCCC3)nn2)c[nH]1
InChIKey: XHELVODKXMYFLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 274.37, ALogP 1.62, HBA 5, HBD 1, PSA 62.63, QED 0.87
Compound (SMILES): CN1CCN(Cc2cn(CCCc3c[nH]cn3)nn2)CC1
InChIKey: MXVSWHVQKWOCDV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.39, ALogP 0.38, HBA 6, HBD 1, PSA 65.87, QED 0.83
Compound (SMILES): CC(C)(C)c1cn(CCCc2c[nH]cn2)nn1
InChIKey: ZFDZUBGJLKYAKC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 233.32, ALogP 1.93, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CCCCCc1cn(CCCc2c[nH]cn2)nn1
InChIKey: MMXFVUGZZAXQNG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 247.35, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): c1nc(CCCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: WNDPQJQMFPORJY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 273.38, ALogP 2.76, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MIKUYHXYGGJMLM-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Prolongation of the stimulus-QRS interval by 50% of the maximum response at the Adenosine A1 receptor in langendorff guinea pig heart preparation
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 283.24, ALogP -2.69, HBA 9, HBD 5, PSA 159.51, QED 0.4
Compound (SMILES): c1nc(CCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KUWPQNYVWRUDNF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.9