lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: VVCDNHTZFHPQAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.47, ALogP 7.07, HBA 5, HBD 3, PSA 96.01, QED 0.22
Compound (SMILES): COc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: OJGIMVAHBIOHAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.5, ALogP 6.06, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(F)c2)nc1
InChIKey: SGCUQKJVPGLLDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.46, ALogP 6.19, HBA 5, HBD 3, PSA 96.01, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N)cc2)nc1
InChIKey: GSWZWPCHADNCPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FCXFBAVJAPHCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): CCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: AAKPXOAXEDWFEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.55, ALogP 6.4, HBA 6, HBD 4, PSA 125.11, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCN(C)C)c2)nc1
InChIKey: JPYUSZIWNUNSCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 605.62, ALogP 5.94, HBA 7, HBD 4, PSA 128.35, QED 0.18
Compound (SMILES): CCC(=O)N(C(=O)CC)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: UQEZQAFDAVFONW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 618.62, ALogP 6.73, HBA 7, HBD 3, PSA 133.39, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PPGPPDAKFCUXOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.55, ALogP 5.77, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of Blk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of Blk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 617.59, ALogP 5.29, HBA 7, HBD 5, PSA 154.21, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: WYTDPUYUSRWWCD-GGWOSOGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.37, ALogP 3.65, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: FBNPNEIMXKOBBP-GGWOSOGESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 transcriptional activity in human LNCaP cells after 6 hrs by luciferase reporter gene assay relative to tert-butylhydroquinone
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.33, ALogP 3.69, HBA 5, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)CCC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: INJMMAFRGOWBGT-FXYBLIFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.58, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)COC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: PPJHUAUZFQZFQJ-QFFDILLMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 4.95, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)CNC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: STCSLEWFMHPGFM-QFFDILLMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.57, ALogP 4.53, HBA 4, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CN1C/C(=C/c2ccc(N3CCCC3)cc2)C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C1
InChIKey: CWMMOMIPYCYUPM-ZFQRDYFNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 66750 nM (pChEMBL 4.179999828338623)
Descriptors: MW 427.59, ALogP 4.87, HBA 4, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RRMYFAUOOIISIJ-KURJDURESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 56920 nM (pChEMBL 4.25)
Descriptors: MW 503.69, ALogP 6.44, HBA 4, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)/C=C/c1ccc(N2CCCC2)cc1
InChIKey: MPIPFAPMXOMPJC-KAVGSWPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.18, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RDTKKRJPHQHVRG-BLVCXSLXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.55, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)Cc2ccccc21
InChIKey: XJKDJUQOHYKBES-GHRIWEEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 4.11, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CCc2ccccc21
InChIKey: GGSXQHJWBQDVDD-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)C1CCc2ccccc2C1=O
InChIKey: VOHSVUDQDVZBAO-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 4.31, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2CCCN1CCCC1=O
InChIKey: NHBCTKZIFNCBIM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 52780 nM (pChEMBL 4.28000020980835)
Descriptors: MW 434.54, ALogP 3.96, HBA 6, HBD 0, PSA 67.67, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2-c1ccccc1
InChIKey: GMHMLPREGQGSSE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 26850 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.47, ALogP 4.94, HBA 5, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C)cc1)n2-c1ccccc1
InChIKey: JFBGFOFFVKPPGH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 356.43, ALogP 5.18, HBA 4, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: KJJMEHVNOCXOAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K-alpha assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.49, ALogP 4.08, HBA 7, HBD 0, PSA 81.43, QED 0.44
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3ccccc3ncc21
InChIKey: MWAHOZFQKVIXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K-alpha assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 3.68, HBA 5, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: XNBLOPAXLWLHBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K-alpha assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.42, ALogP 4.25, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: RVRKWOCAZWNINC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K-alpha assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.42, ALogP 3.95, HBA 6, HBD 0, PSA 61.94, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
InChIKey: XUZUIICAPXZZDU-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.97, ALogP 4.86, HBA 6, HBD 0, PSA 68.94, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(C#N)cc23)CCN1c1ccc(C#N)cn1
InChIKey: XGAKLPIDELWBDY-LJQANCHMSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human recombinant S1PL (62 to 568) expressed in Sf9 insect cells using S1P as substrate after 1 hr
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.53, ALogP 4.07, HBA 7, HBD 0, PSA 92.73, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIKey: NBGOQUKSSZOVOU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase-B ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: ZACXSFNHRGSGEK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase-B ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.52, ALogP 1.85, HBA 8, HBD 2, PSA 112.28, QED 0.58
Compound (SMILES): Cc1nc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)ccc1C#N
InChIKey: IKUSSXYCSOMLNJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase-B ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 2.7, HBA 7, HBD 1, PSA 97.74, QED 0.65
Compound (SMILES): Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)cc1C#N
InChIKey: PNPDBMVLOYDSJD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase-B ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 2.7, HBA 7, HBD 1, PSA 97.74, QED 0.65
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1
InChIKey: FUGKEVWBNIYVLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.53, ALogP 2.23, HBA 8, HBD 1, PSA 96.07, QED 0.61
Compound (SMILES): COc1cc(C#N)c2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1
InChIKey: LVXBUMWPFFTWIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.55, ALogP 2.71, HBA 8, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1
InChIKey: JPVZGUIKEVQAFO-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 450.52, ALogP 2.18, HBA 8, HBD 1, PSA 96.07, QED 0.59
Compound (SMILES): O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@@H]3F)nc2N1
InChIKey: ALQSLGJWIKQNFA-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.48, ALogP 1.46, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@H]3F)nc2N1
InChIKey: ALQSLGJWIKQNFA-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.48, ALogP 1.46, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1
InChIKey: SQKKZLYGFLBUKP-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.52, ALogP 1.33, HBA 9, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2ccc(NC(=N)N)cc2)cc1
InChIKey: FPPJDOLOHHOPDF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 2.09, HBA 3, HBD 6, PSA 133.03, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)N)c2)cc1
InChIKey: MGYYDNYPXXHGSV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 2.09, HBA 3, HBD 6, PSA 133.03, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)c2cccc(NC(=N)N)c2)cc1
InChIKey: LLRZVMMMRAQQKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 1.53, HBA 3, HBD 6, PSA 140.87, QED 0.29
Compound (SMILES): Cl.N=C(N)Nc1ccc(Cc2cccc(NC(=N)N)c2)cc1
InChIKey: IIOGAAVYZZTJGR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 1.89, HBA 2, HBD 6, PSA 123.8, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(Nc2cccc(NC(=N)N)c2)cc1
InChIKey: DMAYIDOOGBLCES-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.34, ALogP 2.04, HBA 3, HBD 7, PSA 135.83, QED 0.34
Compound (SMILES): Cl.c1cc(NC2=NCCN2)cc(Oc2ccc(NC3=NCCN3)cc2)c1
InChIKey: DQABSZBHUZQRLZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 2.22, HBA 7, HBD 4, PSA 82.07, QED 0.69
Compound (SMILES): Cl.O=C(c1ccc(NC2=NCCN2)cc1)c1cccc(NC2=NCCN2)c1
InChIKey: ADEBNFKPVHBODO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.66, HBA 7, HBD 4, PSA 89.91, QED 0.63
Compound (SMILES): Cl.c1cc(Cc2ccc(NC3=NCCN3)cc2)cc(NC2=NCCN2)c1
InChIKey: PAHRPAKNBDWNRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.43, ALogP 2.02, HBA 6, HBD 4, PSA 72.84, QED 0.69
Compound (SMILES): Cl.N=C(N)Nc1cccc(Oc2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: PMFTYSKSPJGOBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 4.24, HBA 3, HBD 6, PSA 119.04, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: WGRFGQJWSXSKER-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 2.97, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(CCC(C)C)c(O)c(OC)c2)cc(CCC(C)C)c1O
InChIKey: DYJZWLPHCDNBGR-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.66, ALogP 6.55, HBA 6, HBD 2, PSA 93.06, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
InChIKey: QDPLDWHKADLDOC-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.64, ALogP 7.2, HBA 5, HBD 3, PSA 87.6, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: JMCBVLXQJLOJDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1788 nM (pChEMBL 5.75)
Descriptors: MW 443.33, ALogP 5.52, HBA 5, HBD 1, PSA 63.3, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: DABWKDFIQGVZIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.31, ALogP 5.13, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NN3CCOCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: ABUBFFJYPALUKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4064 nM (pChEMBL 5.389999866485596)
Descriptors: MW 445.31, ALogP 4.36, HBA 6, HBD 1, PSA 72.53, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: SXIKCDVSDDMVNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.35, ALogP 6.45, HBA 4, HBD 1, PSA 60.06, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NC3C4CC5CC(C4)CC3C5)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: UTWNYTQISWYBSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.42, ALogP 6.94, HBA 4, HBD 1, PSA 60.06, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)NC34CC5CC(CC(C5)C3)C4)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: OLLGNFVGPYHFKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.42, ALogP 7.09, HBA 4, HBD 1, PSA 60.06, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3C[C@H](C)CC[C@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: OBOUHKKUNSSQOW-FYINFDKHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 498.45, ALogP 7.58, HBA 4, HBD 1, PSA 60.06, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3CC4CC([C@H]3C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: PXPIUDRGSNAJCI-LDTOYTENSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 496.44, ALogP 7.19, HBA 4, HBD 1, PSA 60.06, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@H]3CC4CC[C@]3(C)C4(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: CNBPDTSHWYACCT-VYXAIIGSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.44, ALogP 7.33, HBA 4, HBD 1, PSA 60.06, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)oc1c(C(=O)N[C@H]3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(Cl)cc3Cl)c12
InChIKey: NOGWAVDJJOOOIB-ZJSRAISFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP-55,940 from CB1 receptor in CD1 mouse cerebellum-less brain homogenate after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.44, ALogP 7.33, HBA 4, HBD 1, PSA 60.06, QED 0.32
Compound (SMILES): CC1Cc2c(N)ccc(C(N)=O)c2O1
InChIKey: CDRFUMTWVMQNON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 192.22, ALogP 0.69, HBA 3, HBD 2, PSA 78.34, QED 0.64
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccccc1)C2=O
InChIKey: BFDGEDXDDHLCNG-LCYFTJDESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 265.27, ALogP 2.4, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIKey: BDYPMZDGMHOFCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 660.65 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.86, ALogP 2.11, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: WWJYDYWCKUZUPY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in insect Sf9 cell membrane co-expressing Galphai2/Gbeta1gamma2 subunits after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 304.79, ALogP 1.53, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Br)cc3)n2)CC1
InChIKey: AOUFPRQIPFCXPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in gamma-irradiated recombinant CHO cells assessed as inhibition of forskolin/histamine-induced intracellular cAMP accumulation preincubated for 30 mins followed by Eu chelate-labeled cAMP/anti-cAMP mAb addition measured after 1 hr by TR-FRET immunoassay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 349.24, ALogP 1.64, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sccc23)C1=O
InChIKey: VBQRCOMMHNASLG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.41, ALogP 3.06, HBA 7, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C)c23)C1=O
InChIKey: OCWUTKMYDDZSPG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.43, ALogP 3.37, HBA 7, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): CCOC(=O)Cc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: VWZSYXDONRXWOK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.5, ALogP 3.17, HBA 9, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1=O
InChIKey: TUZLYZPPKHVOHU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.5, ALogP 4.73, HBA 7, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN5CCOCC5)c4)c23)C1=O.Cl
InChIKey: PIPPCBVFUODWJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Radioisotope system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.66, ALogP 4.44, HBA 10, HBD 1, PSA 96.89, QED 0.32
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN(C)C)c4)c23)C1=O.Cl
InChIKey: SWGPEOXCVDTUAF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.63, ALogP 4.67, HBA 9, HBD 1, PSA 87.66, QED 0.35
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: BZIYQWYVIMTZMI-FNIZFGCXSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 268.25, ALogP -0.82, HBA 7, HBD 4, PSA 117.42, QED 0.54
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@@H](O)[C@H]3O)cnc12
InChIKey: BDFNQTDHTKBKRY-ZQARSLAVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 234.26, ALogP -0.09, HBA 6, HBD 3, PSA 96.67, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(F)n2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: QLKPIIHYQIKGQM-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.24, ALogP -0.4, HBA 7, HBD 3, PSA 110.08, QED 0.6
Compound (SMILES): Nc1ncnc2c1nc(Cl)n2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: BWRQHYLHMQBNCV-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.69, ALogP 0.12, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: MGOVQXRLKVDSIY-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.14, ALogP 0.23, HBA 7, HBD 3, PSA 110.08, QED 0.65
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: QDPMZSDKPBCVSY-XAHCXIQSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 253.24, ALogP -0.4, HBA 7, HBD 3, PSA 110.08, QED 0.6
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: RMSDZLLFAYEYCD-XSSZXYGBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 252.25, ALogP 0.21, HBA 6, HBD 3, PSA 97.19, QED 0.67
Compound (SMILES): Nc1ncc(Cl)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: GEHUFAQVCZCTPT-XSSZXYGBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 268.7, ALogP 0.72, HBA 6, HBD 3, PSA 97.19, QED 0.71
Compound (SMILES): Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIKey: ZQBPJFFFPKDRPP-XLDPMVHQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 248.29, ALogP 0.38, HBA 6, HBD 3, PSA 97.19, QED 0.68
Compound (SMILES): Nc1nc(F)c(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: GYVPBNZLZTYYQP-OJFKHTATSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.24, ALogP 0.35, HBA 6, HBD 3, PSA 97.19, QED 0.65
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@@H](F)[C@@H](O)[C@H]1O
InChIKey: LCLSBQXXBKEFFS-KXGJBYOTSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 270.24, ALogP 0.16, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](F)[C@@H](O)[C@H]1O
InChIKey: LCLSBQXXBKEFFS-ZUUNNNKKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 270.24, ALogP 0.16, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BZIYQWYVIMTZMI-OFLNYADTSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 268.25, ALogP -0.82, HBA 7, HBD 4, PSA 117.42, QED 0.54
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: HISURDVKPGAXJK-XSSZXYGBSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 250.23, ALogP -0.01, HBA 6, HBD 3, PSA 97.19, QED 0.62
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: SACHSJWXUYGSSO-PPQGWMBDSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 264.26, ALogP 0.07, HBA 6, HBD 3, PSA 97.19, QED 0.68
Compound (SMILES): Nc1ncc(F)c2c1ncn2[C@@H]1C(F)C[C@@H](O)[C@H]1O
InChIKey: OSSJTLZIFDTAEP-HGWJZMCSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 270.24, ALogP 0.16, HBA 6, HBD 3, PSA 97.19, QED 0.69
Compound (SMILES): Cl.N=C(N)Nc1cccc(C(=O)c2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: BNPHEOBDZPHZAF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.68, HBA 3, HBD 6, PSA 126.88, QED 0.23
Compound (SMILES): Cl.N=C(N)Nc1cccc(Cc2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: WEGADVXTSJKCEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 4.04, HBA 2, HBD 6, PSA 109.81, QED 0.31
Compound (SMILES): Cl.N=C(N)Nc1cccc(Nc2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: QLVBDLFRVXEZHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.44, ALogP 4.19, HBA 3, HBD 7, PSA 121.84, QED 0.27
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)Nc3ccccc3)c2)cc1
InChIKey: GDLKLCDUZGZKJG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 4.24, HBA 3, HBD 6, PSA 119.04, QED 0.3
Compound (SMILES): Cl.N=C(N)Nc1ccc(Cc2cccc(NC(=N)Nc3ccccc3)c2)cc1
InChIKey: ZSBJZWDEEGONBX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 4.04, HBA 2, HBD 6, PSA 109.81, QED 0.31
Compound (SMILES): Cl.N=C(N)Nc1cccc(Oc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: LTCVKSXOTRNRIJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.86, ALogP 5.92, HBA 3, HBD 6, PSA 119.04, QED 0.21
Compound (SMILES): Cl.N=C(N)Nc1cccc(C(=O)c2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: PRXGYKRAAPDJRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.87, ALogP 5.35, HBA 3, HBD 6, PSA 126.88, QED 0.17
Compound (SMILES): Cl.N=C(N)Nc1cccc(Cc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: YSULIOJJTDWRCW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.89, ALogP 5.71, HBA 2, HBD 6, PSA 109.81, QED 0.22
Compound (SMILES): Cl.N=C(N)Nc1cccc(Nc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: MATBQXDQQCLDGG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.88, ALogP 5.87, HBA 3, HBD 7, PSA 121.84, QED 0.19
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
InChIKey: QJVIHNWOKNXJGR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.86, ALogP 5.92, HBA 3, HBD 6, PSA 119.04, QED 0.21
Compound (SMILES): Cl.N=C(N)Nc1ccc(Cc2cccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
InChIKey: JFKMNZBPIYBHTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.89, ALogP 5.71, HBA 2, HBD 6, PSA 109.81, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Cl
InChIKey: YTYJKENVZMMTBN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.86, ALogP 6.57, HBA 3, HBD 4, PSA 86.24, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Cl
InChIKey: YYJJZOWBYXBMBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.88, ALogP 6.52, HBA 3, HBD 5, PSA 89.04, QED 0.22
Compound (SMILES): O=C(c1cnccc1Oc1cccc2ccccc12)N1CCN(C2CC2)c2ccccc21
InChIKey: GIKLKUKUHWEEDL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.5, ALogP 5.66, HBA 4, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): O=C(c1cnccc1Oc1ccc2occc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: KYBOAWZHMHJXLA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.46, ALogP 5.25, HBA 5, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2ccoc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: FKSIHABGGOIYDY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.46, ALogP 5.25, HBA 5, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2sccc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: ISPYSTMOLGIFAH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.53, ALogP 5.72, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): O=C(c1cnccc1Oc1ccc2ncsc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: VHUOGBXOCIUGBI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.52, ALogP 5.11, HBA 6, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1noc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: QEXDHLVQFHJZIJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.48, ALogP 4.95, HBA 6, HBD 0, PSA 71.7, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1cc2ccoc2cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: UYMILKMRNOZXPJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.91, ALogP 5.9, HBA 5, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: XSQWZZWJHWYIQW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 425.49, ALogP 5.56, HBA 5, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: GKWPRSMFTMKLCV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 459.93, ALogP 6.21, HBA 5, HBD 0, PSA 58.81, QED 0.36
Compound (SMILES): Cc1c(Br)oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: MXKPEBZFAPYPGB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 538.83, ALogP 6.97, HBA 5, HBD 0, PSA 58.81, QED 0.28