lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JHRFCGXRLWMAKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.43, ALogP 3.75, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: YDGSENSUZKXRDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 567.09, ALogP 5.36, HBA 7, HBD 3, PSA 83.57, QED 0.23
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCCCC5)cc34)cc2Cl)c1
InChIKey: XKKGXXXXAQKVRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 565.12, ALogP 6.52, HBA 6, HBD 3, PSA 74.34, QED 0.2
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: GUJCOZPKOPABIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 477.42, ALogP 4.3, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: XDUMFDDLQURJLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.98, ALogP 3.65, HBA 6, HBD 3, PSA 74.34, QED 0.5
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl
InChIKey: NGEDWBUXLPGYBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 474.99, ALogP 4.17, HBA 6, HBD 3, PSA 74.34, QED 0.35
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: IYWCOZMVACEZGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 581.12, ALogP 5.75, HBA 7, HBD 3, PSA 83.57, QED 0.16
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: MTWCULNGBZCYBX-OALUTQOASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCCC(=O)NCc2ccccc2C(F)(F)F)n1)C(=O)O
InChIKey: LPRKTKXOGCTTNF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 547.04, ALogP 6.17, HBA 6, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of GST-tagged full length human recombinant HCK expressed in baculovirus using Fluorescein-Poly GT as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): COc1cccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)c1
InChIKey: BSBBIWMXRBLRGQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)cc1
InChIKey: VGSYMGCEDYSPMI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
InChIKey: BLMBNKDQXGINRE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.51, ALogP 3.29, HBA 5, HBD 5, PSA 140.9, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccccn3)c2)NC(=O)N1
InChIKey: IGPLDYDCTCCRIM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1
InChIKey: GJTSGDBPSODHKH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1
InChIKey: UGYAZGXSMRGKRD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.57, ALogP 4.45, HBA 5, HBD 5, PSA 140.9, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(Cl)cccc3Cl)c2)NC(=O)N1
InChIKey: WTXKZWYFQBECHP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 567.41, ALogP 5.21, HBA 4, HBD 5, PSA 128.01, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: ISUFLCGFYQDRGM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 526.57, ALogP 4.52, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: KQJWWWZXJNOLQF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.57, ALogP 3.92, HBA 6, HBD 5, PSA 146.47, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1
InChIKey: WYUIOBMKPJWABA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Assays for Inhibition of ROCK: Rho-associated coiled-coil kinase (ROCK) assays were performed with the ADP-Glo system using 0.1 μg ROCK1 and 1 μg S6K substrate, and 100 μM ATP for 60 min prior to addition of ADP-GLO Reagent, and allowed to incubate for an additional 40 min prior to the addition of the Kinase Detection Reagent and imaging on a PHERASTAR system.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.51, ALogP 5.94, HBA 4, HBD 5, PSA 128.01, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1
InChIKey: VUCAOBMPSJTWFL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 634.51, ALogP 5.94, HBA 4, HBD 5, PSA 128.01, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ncccc3C)c2)NC(=O)N1
InChIKey: XMXZNJPJVZOVGR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.53, ALogP 3.6, HBA 5, HBD 5, PSA 140.9, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: QTCMCOOGSCOKGD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.6, ALogP 4.56, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: IDOAXNXBZZZOFX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1
InChIKey: XXNLGEQPVDKVAF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.54, ALogP 5.87, HBA 4, HBD 5, PSA 128.01, QED 0.16
Compound (SMILES): COc1cccc(OC)c1CNC(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: JPDACOLMZSWYPX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.6, ALogP 3.84, HBA 6, HBD 5, PSA 146.47, QED 0.21
Compound (SMILES): CC1=C(C(=O)N(C)c2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: FQDUDXKZLXZCSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.6, ALogP 4.54, HBA 4, HBD 4, PSA 119.22, QED 0.29
Compound (SMILES): COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(OC)c1
InChIKey: SEROCBXXHACDIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.42, ALogP 4.4, HBA 6, HBD 1, PSA 61.2, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: ZSURBDONNIPHHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.46, ALogP 3.88, HBA 8, HBD 1, PSA 86.34, QED 0.5
Compound (SMILES): CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: USIRPZCUMNUYFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.48, ALogP 3.97, HBA 9, HBD 1, PSA 95.57, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1
InChIKey: VHUFJBBNAXAKDJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.47, ALogP 4.84, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(C3CC3)c2n1
InChIKey: BQNGELQJIILDMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.43, ALogP 4.05, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIKey: XPELYRINMWSZIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.47, ALogP 3.78, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIKey: QZZFLPGPIFLIDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.49, ALogP 4.25, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIKey: DIBCUQSRSKMAFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.53, ALogP 4.92, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CC3)c2n1
InChIKey: RNRUHOJYKQGQGN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.47, ALogP 4, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.52, ALogP 4.64, HBA 8, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-OAHLLOKOSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-HNNXBMFYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins in presence of 1 mM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)cc1Cl
InChIKey: GGBFPOANZPHQBF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in human HepG2 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.97, ALogP 4.03, HBA 6, HBD 0, PSA 89.77, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc(N3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)c(C#N)c2)cc1Cl
InChIKey: LULNTXWHXDXKNP-HHHXNRCGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in human HepG2 cells co-expressing ABCA1 promoter measured after 48 hrs by cell-based transactivation assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.99, ALogP 4.07, HBA 6, HBD 1, PSA 100.77, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIKey: XFHUWXYRCAAZHK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged recombinant human PDGFRbeta (amino acids 557-end) expressed in baculovirus infected insect Sf9 cells using Poly(4:1 Glu, Tyr) peptide as substrate after 1 hr by promega ADP-glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.49, ALogP 5.34, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: XGAOILXUBFKZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.32, ALogP 0.35, HBA 8, HBD 2, PSA 158.18, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: HNFIGQWLNNIMIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 299.34, ALogP 0.02, HBA 7, HBD 3, PSA 141.06, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIKey: ALIRWUVFVCMRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 631.78, ALogP 5.33, HBA 9, HBD 2, PSA 152.42, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1
InChIKey: ZWYIKHUMFJYWPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 656.79, ALogP 5.2, HBA 10, HBD 2, PSA 176.21, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1
InChIKey: DLCRPOAIHJGMJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 656.79, ALogP 5.2, HBA 10, HBD 2, PSA 176.21, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
InChIKey: LPKJHRKTAGXLDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 649.77, ALogP 5.47, HBA 9, HBD 2, PSA 152.42, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: ZYJONYNPPDAAHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 666.23, ALogP 5.98, HBA 9, HBD 2, PSA 152.42, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIKey: GWXUFXULPMHRCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 710.68, ALogP 6.09, HBA 9, HBD 2, PSA 152.42, QED 0.3
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: IPGJCTOGVVZWNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 661.81, ALogP 5.34, HBA 10, HBD 2, PSA 161.65, QED 0.33
Compound (SMILES): CSc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: NZBAGRLISPMPGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 677.87, ALogP 6.05, HBA 10, HBD 2, PSA 152.42, QED 0.23
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: HBJDDBMBFNYDBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 645.81, ALogP 5.64, HBA 9, HBD 2, PSA 152.42, QED 0.34
Compound (SMILES): CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: CMYDORPUSYVKIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 659.83, ALogP 5.89, HBA 9, HBD 2, PSA 152.42, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2)cc1
InChIKey: UMPVDPDTLVIXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 707.88, ALogP 7, HBA 9, HBD 2, PSA 152.42, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O
InChIKey: SNQWQJRPLHXQDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 726.68, ALogP 5.8, HBA 10, HBD 3, PSA 172.65, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl
InChIKey: FBDNCCJHCMPTIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 700.67, ALogP 6.63, HBA 9, HBD 2, PSA 152.42, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4)C4=C3CCCC4=O)cc2)s1
InChIKey: HFOPGRFCSQCMTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 610.12, ALogP 4.71, HBA 9, HBD 2, PSA 152.42, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Br)cc4)C4=C3CCCC4=O)cc2)s1
InChIKey: AXIHBIYBPWUMDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 654.57, ALogP 4.82, HBA 9, HBD 2, PSA 152.42, QED 0.37
Compound (SMILES): Cc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: FZUSOUIIKCKUND-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 589.7, ALogP 4.36, HBA 9, HBD 2, PSA 152.42, QED 0.42
Compound (SMILES): CCc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: RJOMGMBJSTUALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 603.73, ALogP 4.62, HBA 9, HBD 2, PSA 152.42, QED 0.39
Compound (SMILES): CSc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: WUOFZTRBZLCFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 621.77, ALogP 4.78, HBA 10, HBD 2, PSA 152.42, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QRSMJZYCEJCRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1185.45
Compound (SMILES): CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIKey: VMSLCPKYRPDHLN-OAQYLSRUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.47, ALogP 4.25, HBA 5, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(Cc3ccc(C(F)(F)F)nc3)C(c3ccccc3)C2)c1
InChIKey: CTCGRQVHZGKQJF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.54, ALogP 4.57, HBA 5, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1
InChIKey: GWLPLKIBBKZUGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.5, ALogP 3.97, HBA 6, HBD 0, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: XVRHEEOCNTZUNF-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.4, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: YTEDTWJJQBCOTI-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.47, ALogP 3.39, HBA 6, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1
InChIKey: SWVQEDYQXWDKTA-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.92, ALogP 4.04, HBA 6, HBD 0, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: QJGPMJDHZAMQSJ-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.5, ALogP 2.88, HBA 7, HBD 1, PSA 86.63, QED 0.66
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIKey: HXOUVMGQDQYWNM-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.55, ALogP 3.62, HBA 7, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CC(C)[C@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-QGZVFWFLSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3C(F)(F)F)s2)ccc1CO
InChIKey: NLDOCDWHNYIGKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 595.69, ALogP 5.72, HBA 6, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: NLRHBVZSXCEKMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1185.45
Compound (SMILES): O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
InChIKey: PMQGNBOUOYQTPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human PDE7B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 3.75, HBA 9, HBD 0, PSA 83, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
InChIKey: UMJCCCZKGYJSIX-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain USA300)
UniProt: Q2FDU6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-DOEKTCAHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-WYMJOSIYSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CCCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RSSMNMOOWFOBSD-SXRUTACXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 563.67, ALogP 5.66, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: HYGFIXKGSYLQJL-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OC[C@H]3OCCC[C@H]3OP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: LBSSBBQXJGJPJY-GNSPLJBXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 643.63, ALogP 4.94, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: LIMYTUSBKLMPQR-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1cccc(OCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: STLBSGJARDARTI-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: YMCSKCJNRCSFCQ-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZEVJFWDTRLIRIP-WYMJOSIYSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.66, ALogP 4.94, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QCCSVQQUODWKTK-SXRUTACXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 561.65, ALogP 5.44, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1ccccc1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UDMRSZRXXMZWJZ-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08