lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ZWQGJSIJKDNYNJ-OROUJIMKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 283.37, ALogP -2.54, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: OJCJEJDNSIZDKI-MKBSDNJTSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.45, ALogP -1.37, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): CCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: WGLSRNVVLXIYTO-HPCKVWKKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.5, ALogP -0.59, HBA 6, HBD 5, PSA 110.38, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: YATZMPAPKBNKEY-MMGNNABSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.66, ALogP 1.75, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): CC(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: HPYQEKMWUJXDLA-OFVCAQPDSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.42, ALogP -1.9, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1cccc2ccoc12.Cl
InChIKey: OVDWFUFCWACEAN-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigment formation after overnight incubation by spectrophotometric method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.81, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1cccc2ccoc12.Cl
InChIKey: LWCFXJUWAFESIQ-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigment formation after overnight incubation by spectrophotometric method
Measurement: IC50 = 355.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.26, ALogP 5.34, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
InChIKey: UMJCCCZKGYJSIX-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigment formation after overnight incubation by spectrophotometric method
Measurement: IC50 = 338.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1cccc2ccoc12.Cl
InChIKey: AIWXHXCLUUQBTA-ZIKNSQGESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigment formation after overnight incubation by spectrophotometric method
Measurement: IC50 = 740.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.26, ALogP 5.88, HBA 2, HBD 0, PSA 16.38, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Cl)Cl
InChIKey: GOSGWKQSZFHDKD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 by isothermal titration calorimetric method
Measurement: Kd = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 306.5, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSKZRNFKZLWXRG-ZHTKBQOPSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Binding affinity to GST-tagged 125I-labelled 14-3-3beta (unknown origin) expressed in Escherichia coli by solid phase assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2309.73
Compound (SMILES): COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: UEMYVTYHECWXSR-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1 PBD (326 to 603 residues) using 5-carboxyfluorescein-GPMQSpTPLNG-OH as substrate incubated for 1 hr prior to addition of substrate by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 380.22, ALogP 1.14, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(Cl)c1Cl
InChIKey: JRORPYPDXOLPLV-UHFFFAOYSA-N
Target: 14-3-3 protein sigma (SINGLE PROTEIN), Homo sapiens
UniProt: P31947
Assay: Inhibition of 14-3-3sigma (unknown origin) assessed as reduction in 14-3-3sigma- mediated increase in MMP1 mRNA by cell based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.13, ALogP 2.81, HBA 3, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): CN1CCC(NCc2ccc(Nc3ncc4cnn([C@H]5C[C@@H]6CC[C@H]5C6)c4n3)cc2)CC1
InChIKey: GJNRDIJNQAXJRO-MSYCTHLASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.59, ALogP 4.11, HBA 7, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): NC(=O)c1nc(-c2ccc3ncccc3c2)nc2c1[nH]c(=O)n2CCc1ccccc1
InChIKey: HMNRHGMSXMPTCI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 410.44, ALogP 2.68, HBA 6, HBD 2, PSA 119.55, QED 0.46
Compound (SMILES): Clc1ccc2ncnc(NCCCc3ccccc3)c2c1
InChIKey: AWADNAIWKCVBCL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 297.79, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): c1ccc(CSc2nc(N3CCOCC3)c3sccc3n2)cc1
InChIKey: GKMOTHISHLQILT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.48, ALogP 3.82, HBA 6, HBD 0, PSA 38.25, QED 0.53
Compound (SMILES): Clc1ccc2ncnc(NCCOc3ccccc3)c2c1
InChIKey: RAMMQZMJEONUSM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.76, ALogP 3.77, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): c1cncc(CCNc2ccc3ncc(-c4cc5ccccc5s4)n3n2)c1
InChIKey: FHTDHDFIXMDGBB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.47, ALogP 4.66, HBA 6, HBD 1, PSA 55.11, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1-c1nc(N)ncc1CC2
InChIKey: VQILVKOCDACKCV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 277.33, ALogP 2.32, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=C(C1CC=CCC1)N1CCCC(c2n[nH]c3ncccc23)C1
InChIKey: ZKXJHGRNGXKUHX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.4, ALogP 3.02, HBA 3, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1cc(-c2cnn3ccc(Nc4ccc(C(C)C)cc4)nc23)ccc1O
InChIKey: JDKQQMPKYAYCSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PIP2 as substrate by HTRF assay in presence of biotin-PIP3
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.44, ALogP 4.98, HBA 6, HBD 2, PSA 71.68, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(Nc2nc3ccccc3s2)cc(C(F)(F)F)c1
InChIKey: BGAWJTUICRGKLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PIP2 as substrate by HTRF assay in presence of biotin-PIP3
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.3, ALogP 6.08, HBA 3, HBD 1, PSA 24.92, QED 0.56
Compound (SMILES): COc1cncc(-c2cnn3ccc(NC4CCC(O)CC4)nc23)c1
InChIKey: ROGATIXVBJQETG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PIP2 as substrate by HTRF assay in presence of biotin-PIP3
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.4, ALogP 2.52, HBA 7, HBD 2, PSA 84.57, QED 0.76
Compound (SMILES): CC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: DVAAJVOJECLOJO-UEQGRHGPSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.45, ALogP -1.51, HBA 6, HBD 5, PSA 110.38, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccccc1CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: MBPPUFZUZPKYFX-QZZLQVHZSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.43, ALogP -1.45, HBA 8, HBD 5, PSA 153.52, QED 0.19
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccccc2F)CCC1)c1ccccc1
InChIKey: YXXXBUVLSNPPNF-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 308.35, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(F)cc2)CCC1)c1ccccc1
InChIKey: BOTXOAMIQVQNER-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 308.35, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(F)c(F)c2)CCC1)c1ccccc1
InChIKey: NDNRJMULDFZQSL-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 326.34, ALogP 5.23, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccccc2Br)CCC1)c1ccccc1
InChIKey: DGSBSZCEDIDSPQ-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.26, ALogP 5.71, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(Br)cc2)CCC1)c1ccccc1
InChIKey: RFXVZAHZWUGKKR-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 369.26, ALogP 5.71, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(Br)c(Br)c2)CCC1)c1ccccc1
InChIKey: KIRRTPKBOLERKC-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.15, ALogP 6.47, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(Cl)c2Cl)CCC1)c1ccccc1
InChIKey: QJXWXRCKBQDVCN-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.25, ALogP 6.26, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(Cl)cc2Cl)CCC1)c1ccccc1
InChIKey: FJYOANMGEXUJPU-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.25, ALogP 6.26, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(Cl)c(Cl)c2)CCC1)c1ccccc1
InChIKey: SKCHXEYUMZCYPR-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 359.25, ALogP 6.26, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cc1cccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c1
InChIKey: MAXHEVSPPQZBII-NBVRZTHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.39, ALogP 5.26, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1
InChIKey: QASTZMUOEVBVJT-NBVRZTHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.39, ALogP 5.26, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(Cc3ccccc3)c2)CCC1)c1ccccc1
InChIKey: CYROSGVHDZUUFL-LYBHJNIJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.49, ALogP 6.54, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(Cc3ccccc3)cc2)CCC1)c1ccccc1
InChIKey: SFMCGRVSMJKYTK-LYBHJNIJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.49, ALogP 6.54, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCCC3)c2)CCC1)c1ccccc1
InChIKey: SPJJRELPSVANFD-FCDQGJHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.55, ALogP 5.81, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCCC3)cc2)CCC1)c1ccccc1
InChIKey: BNZNGMWBSOSQAB-BSYVCWPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.55, ALogP 5.81, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1
InChIKey: JKJDJUCPGVEQHN-RELWKKBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.52, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCC3)cc2)CCC1)c1ccccc1
InChIKey: HZXYLDXMKHKPDI-ZBJSNUHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.52, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): OB(O)c1ccccc1OCc1ccccc1
InChIKey: MCAIDINWZOCYQK-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in Sf9 insect cells using PNPB as substrate measured after 5 mins by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.06
Compound (SMILES): OB(O)c1ccccc1OCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: GFTXBUPBAYXBEF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in Sf9 insect cells using PNPB as substrate measured after 5 mins by spectrophotometric method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.14
Compound (SMILES): O=c1c2ccccc2nc(S)n1CCc1ccccn1
InChIKey: JRNVKGXYIMWMPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.36, ALogP 2.32, HBA 5, HBD 1, PSA 47.78, QED 0.59
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)Nc1ccc(F)cc1
InChIKey: UEHUAZSKQBFLTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 3.9, HBA 6, HBD 1, PSA 76.88, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
InChIKey: IEFZMSHPGLWDFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 3.77, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
InChIKey: YNMXZGHQHZPKPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.58, ALogP 3.79, HBA 9, HBD 1, PSA 104.57, QED 0.26
Compound (SMILES): COc1cc(NC(=O)CCSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
InChIKey: AQWPREYWIRWXQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.18, HBA 9, HBD 1, PSA 104.57, QED 0.23
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)c1ccc(F)cc1
InChIKey: ZITOWKNWFUMQIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 4.15, HBA 6, HBD 0, PSA 64.85, QED 0.26
Compound (SMILES): NNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
InChIKey: IAQJJEKONQRALD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 1.12, HBA 7, HBD 2, PSA 102.9, QED 0.23
Compound (SMILES): COc1cc(Nc2ccn3ncc(-c4cccc(C(N)=O)c4)c3n2)cc(OC)c1OC
InChIKey: KCYJGWCQNXFEEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PIP2 as substrate by HTRF assay in presence of biotin-PIP3
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.44, ALogP 3.26, HBA 8, HBD 2, PSA 113, QED 0.47
Compound (SMILES): COc1cc(-c2cnc3ccc(NCc4ccco4)nn23)ccc1O
InChIKey: ADGQMJXQWWJGDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PIP2 as substrate by HTRF assay in presence of biotin-PIP3
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.35, ALogP 3.32, HBA 7, HBD 2, PSA 84.82, QED 0.58
Compound (SMILES): CNc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OC
InChIKey: UZCWBLUZUMDXML-PNQUVVCRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.47, ALogP 3.93, HBA 8, HBD 3, PSA 126.83, QED 0.23
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/O
InChIKey: RFJYJWFDGPUVNO-ORBVJSQLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.42, ALogP 3.29, HBA 8, HBD 4, PSA 151.82, QED 0.18
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIKey: XXBBUXMASYVMBJ-VPUKRXIYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 482.45, ALogP 3.47, HBA 8, HBD 3, PSA 140.82, QED 0.25
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCO
InChIKey: YUUSZYOOPDARLV-IURWMYGYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.5, ALogP 3.22, HBA 9, HBD 4, PSA 161.05, QED 0.13
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCN1CCCC1
InChIKey: KNWKQGFTYAADHZ-AABVJFSESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.58, ALogP 3.93, HBA 9, HBD 3, PSA 144.06, QED 0.14
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCC(O)CN1CCOCC1
InChIKey: QEHJQNGVEMNSQK-YRJKAGBCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 611.61, ALogP 2.53, HBA 11, HBD 4, PSA 173.52, QED 0.14
Compound (SMILES): CN(C)CCCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIKey: AOICHKUMZOVLSN-ROPCREHHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 553.57, ALogP 3.79, HBA 9, HBD 3, PSA 144.06, QED 0.13
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCN1CCCC1
InChIKey: COQBZROGHXDXAQ-XJECJHNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 579.61, ALogP 4.32, HBA 9, HBD 3, PSA 144.06, QED 0.12
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCN1CCOCC1
InChIKey: SSKKUDJZPQHMHO-XJECJHNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 595.61, ALogP 3.56, HBA 10, HBD 3, PSA 153.29, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-DOEKTCAHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-WYMJOSIYSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CCCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RSSMNMOOWFOBSD-SXRUTACXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.67, ALogP 5.66, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: HYGFIXKGSYLQJL-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OC[C@H]3OCCC[C@H]3OP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: LBSSBBQXJGJPJY-GNSPLJBXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 643.63, ALogP 4.94, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: LIMYTUSBKLMPQR-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)O[C@@H]3CCCO[C@@H]3COP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: RTEJSUMZCQNBPP-GNSPLJBXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 643.63, ALogP 4.94, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1cccc(OCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: STLBSGJARDARTI-ZGIBFIJWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: GMANHEODTFBTTG-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1cccc(OCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: NIXMIJJLVYWVJI-ZGIBFIJWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: YMCSKCJNRCSFCQ-ZGIBFIJWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZEVJFWDTRLIRIP-DOEKTCAHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 599.66, ALogP 4.94, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: ZEVJFWDTRLIRIP-WYMJOSIYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 599.66, ALogP 4.94, HBA 9, HBD 3, PSA 163.84, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1C=CCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: IANLQJOTLNXMJQ-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QCCSVQQUODWKTK-AUMIFUJISA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.65, ALogP 5.44, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: QCCSVQQUODWKTK-SXRUTACXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 561.65, ALogP 5.44, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCC=C[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: QUMUJVAMABZIDA-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 627.58, ALogP 4.4, HBA 10, HBD 3, PSA 173.07, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1ccccc1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: UDMRSZRXXMZWJZ-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1cccc(OP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: XKWKJVRGVWBGJM-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1ccc(OP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: YEIRLHAJCCMBQH-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.65, ALogP 6.18, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c3c(C)cccc3C)n1[B-]2(F)F
InChIKey: OTYAMQHYEOXRJA-BBACVFHCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in Escherichia coli BL21 (DE3) using zRR-AMC as substrate measured after 2 hrs by fluorescence plate reader assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 950.9
Compound (SMILES): COCCOc1nc(-c2ccccc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: PDTRQXHUHHXTKI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 386.84, ALogP 3.14, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: NFOSIFORXQYVMS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 1 to 100 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.28, ALogP 3.79, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COCCOc1nc(-c2cccc(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: XWJDQBLNXDWAOW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 421.28, ALogP 3.79, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: ZQDREBOPNSEJRW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 1 to 100 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.83, ALogP 3.28, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): COCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: DTJWWUGWQSWMRH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant Malt1 (unknown origin) at 10 to 1000 uM preincubated for 1 hr followed by (S)-1-((6-(4-(4-(5,5-Difluoro-3,7-bis(4-methoxyphenyl)-5H-4l4,5l4-dipyrrolo[1,2-c:20,10-f][1,3,2]diazaborinin-10-yl)butyl)-1H-1,2,3-triazol-1-yl)hexanoyl)-L-valyl-L-arginyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide addition and incubated for 1 hr by SDS-PAGE based competitive activity-based protein profiling assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 404.83, ALogP 3.28, HBA 6, HBD 1, PSA 78.27, QED 0.46