lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NC(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: JUXXIYAVSKUWCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 507.52, ALogP 2.95, HBA 8, HBD 2, PSA 124.56, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(N(C)C(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: WLEYNTYCJZCVJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 521.55, ALogP 3.29, HBA 8, HBD 1, PSA 115.77, QED 0.53
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)C3CCC(NCc4nc5c(cc4F)OCC(=O)N5)CO3)c2n1
InChIKey: VTNOSRSUFIHNJO-BALUQIDSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.49, ALogP 1.88, HBA 9, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): CC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIKey: LJHZPKGRKYDUMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 259.28, ALogP 2.12, HBA 2, HBD 1, PSA 48.99, QED 0.85
Compound (SMILES): Fc1ccc(-c2n[nH]c3c2CN(c2ccccn2)CC3)cc1
InChIKey: ZJRNBCJAMQCQNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.33, ALogP 3.17, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccc(F)cc4)c3C2)ccn1Cc1ccccc1
InChIKey: AVLKLAKUQZHOLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.46, ALogP 3.99, HBA 4, HBD 1, PSA 53.92, QED 0.56
Compound (SMILES): O=c1nccc(-c2n[nH]c3c2CN(c2ccn(Cc4ccccc4)c(=O)c2)CC3)[nH]1
InChIKey: LADNPVGMMNNTKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.44, ALogP 1.93, HBA 6, HBD 2, PSA 99.67, QED 0.55
Compound (SMILES): Cn1cc(-c2n[nH]c3c2CN(c2ccn(Cc4ccccc4)c(=O)c2)CC3)ccc1=O
InChIKey: ULZMCYOFQYWMSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.48, ALogP 2.55, HBA 6, HBD 1, PSA 75.92, QED 0.56
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1ccccc1
InChIKey: IKCMXTMBGDOSIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.45, ALogP 3.24, HBA 5, HBD 1, PSA 66.81, QED 0.59
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4cccnc4)c3C2)ccn1Cc1ccccc1
InChIKey: CWNOZEZGWKTAET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.45, ALogP 3.24, HBA 5, HBD 1, PSA 66.81, QED 0.59
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(F)c1
InChIKey: GXNWPHUFPZULJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.45, ALogP 3.38, HBA 5, HBD 1, PSA 66.81, QED 0.57
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(Cl)c1
InChIKey: VOVNPESOTUHPTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.9, ALogP 3.9, HBA 5, HBD 1, PSA 66.81, QED 0.55
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(Br)c1
InChIKey: FKUNEUIRRSVKDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.35, ALogP 4.01, HBA 5, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(Cn2ccc(N3CCc4[nH]nc(-c5ccncc5)c4C3)cc2=O)c1
InChIKey: XTRPZEAUHBQOQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.55, ALogP 2.65, HBA 7, HBD 1, PSA 100.95, QED 0.49
Compound (SMILES): Cc1cccc(Cn2ccc(N3CCc4[nH]nc(-c5ccncc5)c4C3)cc2=O)c1
InChIKey: FLYHVSBDHYGPDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 397.48, ALogP 3.55, HBA 5, HBD 1, PSA 66.81, QED 0.57
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1ccc(F)cc1
InChIKey: WRPUNRCYSPEMPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 401.45, ALogP 3.38, HBA 5, HBD 1, PSA 66.81, QED 0.57
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1ccccc1Br
InChIKey: KIJAAGKBNGYCQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.35, ALogP 4.01, HBA 5, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)cc[nH]1
InChIKey: ALNKCGBLFMOHAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells assessed as phosphorylated of FRA level by Western analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.72, HBA 4, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc(N)ncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: ZPBALWYVPVVNDT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.44, ALogP 3.73, HBA 5, HBD 2, PSA 65.62, QED 0.71
Compound (SMILES): CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1
InChIKey: GIFPFLKKKQLPLV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.47, ALogP 4.19, HBA 5, HBD 2, PSA 51.63, QED 0.68
Compound (SMILES): CC(C)CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1
InChIKey: RTHBKFCPLFHNBB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.55, ALogP 5.22, HBA 5, HBD 2, PSA 51.63, QED 0.54
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccc(N4CCN(C)CC4)cc3)c(-c3cc(F)c(O)c(F)c3)cn2)cc1
InChIKey: PBZUKXQEJRTGRV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.57, ALogP 6.2, HBA 5, HBD 2, PSA 51.63, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(N)ncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: HPQKQSNTXXYIDR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.31, ALogP 3.69, HBA 4, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): CNc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(C)cc2)n1
InChIKey: SZXVKXAUZJIMFQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.33, ALogP 4.14, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(NC(C)C)ncc2-c2cc(F)c(O)c(F)c2)cc1
InChIKey: OEOITLSQKKJYKY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.39, ALogP 4.92, HBA 4, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: KDSPNDQAEMFZQR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.51, ALogP 4.37, HBA 6, HBD 2, PSA 64.52, QED 0.62
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: DTEKTGDVSARYDS-LLVKDONJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPAGT-OH as substrate preincubated for 30 mins followed by ATP and substrate addition measured after 180 mins by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: PXXRUTHYKIZABM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1nc(Nc2cc[nH]n2)c2ccccc2n1
InChIKey: ARXFXYZAYWAJKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)c1
InChIKey: JKMKOWWGHUKUTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: YNQODBVQNIEYOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccccc1-c1nc(Nc2cc[nH]n2)c2ccccc2n1
InChIKey: FHJGHEFNWWKQAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)c1
InChIKey: AEFWYAYAEQSTQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: RCFHUMWIPSPLDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc[nH]n2)nc(-c2ccccc2)n1
InChIKey: YLMKDUHUYYITGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.33, ALogP 2.73, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc[nH]n2)nc(-c2ccccc2)n1
InChIKey: UUQMPLRTSFFUHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.96, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: XXOBXNIDTITKIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.04, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: QYZCKEQZGXBBSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: YXACXIGVXNTPOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: PUMIHMXZIPWOKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: KWKLGZKSENJGLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: SFJBXXJTMGDYNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccccc3[N+](=O)[O-])n2)n[nH]1
InChIKey: JHVMOSZMDRINOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc([N+](=O)[O-])c3)n2)n[nH]1
InChIKey: HZKIIUFULFKKEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: GYXIFIORIDAIKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc(N)c3)n2)n[nH]1
InChIKey: LWDGITWCANNPPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 2.38, HBA 8, HBD 3, PSA 108.22, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(N)cc3)n2)n[nH]1
InChIKey: KWFNPPHHKZGWMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 2.38, HBA 8, HBD 3, PSA 108.22, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: GNRYZPQYVFGSTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 3.17, HBA 6, HBD 3, PSA 104.82, QED 0.6
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nccc(Nc3cc(C)[nH]n3)n2)c1
InChIKey: QSZZYXSIXKCFOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.39, HBA 6, HBD 3, PSA 104.82, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: UKXJZXRDIMDNFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 2.61, HBA 8, HBD 3, PSA 111.3, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: OMPWDOPFNFAZHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2.84, HBA 8, HBD 3, PSA 111.3, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1
InChIKey: YSDVIELCIGNUOI-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 491.6, ALogP 2.85, HBA 9, HBD 3, PSA 114.54, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/C(F)(F)F)cc3)n2)n[nH]1
InChIKey: YNBIJOCUCVAGRN-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.5, ALogP 3.85, HBA 8, HBD 3, PSA 111.3, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: LVURDXDDOIWLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: KCNQTQGWGMNITR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.99, HBA 8, HBD 3, PSA 111.3, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: ADAREYJDNCHIMX-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 527.63, ALogP 3.7, HBA 9, HBD 3, PSA 114.54, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccc(Br)cc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: XIAZJEJGKJRHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 549.43, ALogP 4.53, HBA 8, HBD 3, PSA 111.3, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1
InChIKey: UGPMQXFFYNSPKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 498.55, ALogP 3.68, HBA 8, HBD 3, PSA 128.37, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: UMEGSGXZXLWQMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.64, HBA 7, HBD 3, PSA 102.07, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XAHPALMHNPFXGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
InChIKey: XMYFUAPEZFFSSX-DCAQKATOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 490.59, ALogP -4.06, HBA 8, HBD 12, PSA 274.42, QED 0.04
Compound (SMILES): O=C(COc1ccccc1/C=C1\NC(=O)N(Cc2ccccc2F)C1=O)Nc1ccc(F)cc1
InChIKey: QRVIFYNRASKGIO-BKUYFWCQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 463.44, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): O=c1[nH]c2cc3c(cc2c(=O)n1CCc1nc(-c2ccc(C(F)(F)F)cc2)no1)OCO3
InChIKey: WRMHXCBHWGQUMV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 446.34, ALogP 2.73, HBA 8, HBD 1, PSA 112.24, QED 0.51
Compound (SMILES): COC(=O)c1c(C)nc2n(CCN3CCCCC3)c3ccccc3n12
InChIKey: NZRZKCJLERQPBU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 340.43, ALogP 2.87, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1cc(NC(=S)N(CCCN2CCC[C@@H](C)C2)Cc2cccs2)ccc1Cl
InChIKey: NJXDLUXRNDQKLM-QGZVFWFLSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 436.09, ALogP 6.03, HBA 3, HBD 1, PSA 18.51, QED 0.53
Compound (SMILES): O=C(COc1cccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c1)Nc1ccc(F)cc1
InChIKey: IHNSERKNCYJWSH-XKZIYDEJSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.44, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1)Nc1ccc(F)cc1
InChIKey: FTKMYDGPLMYXIH-XKZIYDEJSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 463.44, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): O=c1c2cc3c(cc2n(Cc2nc(-c4ccc(C(F)(F)F)cc4)no2)c(=O)n1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)OCO3
InChIKey: JCKDTHPIXKTDRE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 658.47, ALogP 5.13, HBA 12, HBD 0, PSA 140.3, QED 0.22
Compound (SMILES): CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LXFJUSIWCMBIBJ-XTUVKROYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 502.58, ALogP 3.13, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: KDAMRHXKXPPGQB-WTMJQUOKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.54, ALogP 2.11, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cccnc3)ncc2-c2nc3ccncc3s2)[C@H](O)[C@@H]1O
InChIKey: IAQALNICVITHMH-PTFKWJCZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.51, ALogP 1.8, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccncc3)ncc2-c2nccs2)[C@H](O)[C@@H]1O
InChIKey: KJJQPXFQMUMBIH-QZKOUSHUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.46, ALogP 1.25, HBA 10, HBD 5, PSA 136.31, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(-c3cscn3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: WABRYJOBURJTEM-QVDUIBETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.52, ALogP 1.87, HBA 10, HBD 5, PSA 136.31, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-c3cncs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: MVARZLLIKDETLM-QVDUIBETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.52, ALogP 1.87, HBA 10, HBD 5, PSA 136.31, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@H]4Cc4ccccc4)c3)cc2)cc1
InChIKey: XVJCPFOBKZATEY-JGCGQSQUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 575.71, ALogP 6.73, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: TYIAGOIUAXCVPG-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.6, ALogP 6.45, HBA 4, HBD 2, PSA 87.74, QED 0.24
Compound (SMILES): CCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: MZEDRPVZWIJFGP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 499.61, ALogP 5.42, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: KUYBUYXZVCDEPQ-UUWRZZSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 6623 nM (pChEMBL 5.179999828338623)
Descriptors: MW 597.8, ALogP 8.15, HBA 4, HBD 2, PSA 87.74, QED 0.14
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: ZUPZVOKXJYNBAD-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.65, ALogP 5.81, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: MTDJJMFQQXOEPJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIKey: ALSJOMXUZWBKMB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.87, ALogP 2.8, HBA 8, HBD 4, PSA 116.99, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.62, ALogP 3.54, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: PDDZZYSIFXNXNB-SPRUFDBQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.59, ALogP 2.93, HBA 11, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: YKDGQNXRKZSZOG-ICYYRSKXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.52, ALogP 2.35, HBA 10, HBD 5, PSA 145.54, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O
InChIKey: UIGJXMQBTZRJST-MJKPMQHNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 500.56, ALogP 2.89, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 3452 nM (pChEMBL 5.460000038146973)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): COc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: WTCHZYIFRBIPOB-SFHVURJKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.49, ALogP 1.65, HBA 7, HBD 4, PSA 125.57, QED 0.37
Compound (SMILES): CCOc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: LRRFSTWOWOUELL-IBGZPJMESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 434.52, ALogP 2.04, HBA 7, HBD 4, PSA 125.57, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(Cl)n[nH]c3c2)c1
InChIKey: UIDQLNLIHBVJDW-KRWDZBQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.91, ALogP 2.29, HBA 6, HBD 4, PSA 116.34, QED 0.39
Compound (SMILES): CCc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: MBJXNRMFNNYLBI-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 2.2, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: ADSRAQFBQNFKGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 464.96, ALogP 4.45, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIKey: HJOAVUHTQSUCDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.94, ALogP 4.73, HBA 7, HBD 3, PSA 91.41, QED 0.39