lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCOc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: XLSDMIVWGMAJHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 639.19, ALogP 8.52, HBA 6, HBD 1, PSA 81.01, QED 0.09
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: HAZCMESEHYLZER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 534.7, ALogP 6.63, HBA 6, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of recombinant mouse ATX using lysophosphatidylcholine as substrate by choline release assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): O[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: HIKORRABWGGUPU-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Antagonist activity at human TRPV3 expressed in recombinant HEK293 cells assessed as inhibition of 2-APB induced calcium flux by FLIPR analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.21, ALogP 4.54, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): CCCCCCc1ccc(NC(=O)Oc2cccc(CN(C)CCCOc3ccc4ccc(=O)oc4c3)c2)cc1
InChIKey: NHQAJSNDGMKMKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 542.68, ALogP 7.43, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCc2ccccc2)c1
InChIKey: CQTFNVLDNHGYMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.68, ALogP 6.59, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CN(CCCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: QUCBXGWIZAVJDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.7, ALogP 6.98, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: YUVUWSUDMVTYOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 508.66, ALogP 6.53, HBA 6, HBD 1, PSA 81.01, QED 0.17
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: XFLYZTYNYBFURZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 562.75, ALogP 7.41, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1
InChIKey: XYGHSWJYJDPEQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 545.72, ALogP 7.52, HBA 6, HBD 1, PSA 72.92, QED 0.15
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: MBQLAHYLZRKMBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.6, ALogP 5.51, HBA 8, HBD 1, PSA 108.48, QED 0.16
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JOSKSNIVZAEQFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 538.6, ALogP 5.51, HBA 8, HBD 1, PSA 108.48, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WRJZOFVBFRGKHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 490.56, ALogP 5.07, HBA 8, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GCQIEQKAWZGVLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 490.56, ALogP 5.07, HBA 8, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: GCIRMUZDXUFWGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 524.58, ALogP 5.45, HBA 8, HBD 1, PSA 108.48, QED 0.18
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: QXCYDBYFEDOWQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 524.58, ALogP 5.45, HBA 8, HBD 1, PSA 108.48, QED 0.18
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: ZSVRVWSAFNJORB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 167.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.53, ALogP 5.01, HBA 8, HBD 1, PSA 108.48, QED 0.24
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: PPZMDFRSOSZTFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.53, ALogP 5.01, HBA 8, HBD 1, PSA 108.48, QED 0.24
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(c3ccc(F)cc3)C(c3ccccc3)=N2)nn1
InChIKey: WKUUERZLEADBPL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H](R)-NPTS or [3H]N-methyl-SSR504734 from recombinant human glycine transporter type-1 isoform C expressed in CHO cell membrane incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki <= 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 2.15, HBA 6, HBD 0, PSA 80.45, QED 0.69
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(c3ccc(F)cc3)C(c3cccc(Cl)c3)=N2)cn1
InChIKey: OKTKIOCSPBXKPY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H](R)-NPTS or [3H]N-methyl-SSR504734 from recombinant human glycine transporter type-1 isoform C expressed in CHO cell membrane incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki <= 10000 nM (pChEMBL 5)
Descriptors: MW 418.88, ALogP 3.41, HBA 5, HBD 0, PSA 67.56, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(c3cccc(Cl)c3)C(c3ccccc3)=N2)c1
InChIKey: ABWJKDDIQUYUHQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H](R)-NPTS or [3H]N-methyl-SSR504734 from recombinant human glycine transporter type-1 isoform C expressed in CHO cell membrane incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki <= 100000 nM (pChEMBL 4)
Descriptors: MW 400.89, ALogP 3.27, HBA 5, HBD 0, PSA 67.56, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C
InChIKey: LRUHZAAYPOAFCU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.41, ALogP 2.2, HBA 6, HBD 1, PSA 68.5, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: MUFFKJLBXNCWQW-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 369.42, ALogP 2.93, HBA 6, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OCCO)n(C)c(=O)n2C
InChIKey: FETKWRHEJYDIST-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.45, ALogP 2.29, HBA 7, HBD 2, PSA 94.72, QED 0.64
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OCC(N)=O)n(C)c(=O)n2C
InChIKey: QKZDFSGKUSQOBI-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.45, ALogP 1.78, HBA 7, HBD 2, PSA 117.58, QED 0.61
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OCCN(C)C)n(C)c(=O)n2C
InChIKey: OHZXGGSIQBPNPR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 426.52, ALogP 2.86, HBA 7, HBD 1, PSA 77.73, QED 0.6
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OCC#N)n(C)c(=O)n2C
InChIKey: QJQQZFQTGDGDEI-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.43, ALogP 2.82, HBA 7, HBD 1, PSA 98.28, QED 0.69
Compound (SMILES): COCCOc1ccccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: RVOYTCURGRDECO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.47, ALogP 2.94, HBA 7, HBD 1, PSA 83.72, QED 0.57
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OCC(=O)N(C)C)n(C)c(=O)n2C
InChIKey: CORMJXWKSDORGY-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 2.38, HBA 7, HBD 1, PSA 94.8, QED 0.61
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OC1CCN(C)C1)n(C)c(=O)n2C
InChIKey: HODHIQXUBGHORO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.53, ALogP 3, HBA 7, HBD 1, PSA 77.73, QED 0.64
Compound (SMILES): CC(C)Oc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: HCFHRSBLSCYYEO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.27, ALogP 1.66, HBA 4, HBD 0, PSA 36.16, QED 0.77
Compound (SMILES): CC(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: IWGPDGHLBXUEOR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.32, ALogP 1.62, HBA 5, HBD 1, PSA 65.26, QED 0.93
Compound (SMILES): CCCC(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: BIJRKYUOTWRRBK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.38, ALogP 2.4, HBA 5, HBD 1, PSA 65.26, QED 0.92
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)C1CCNC1)n(C)c(=O)n2C
InChIKey: BZOXAORJAIUXIJ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.4, ALogP 1.21, HBA 6, HBD 2, PSA 77.29, QED 0.88
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)C1CCOCC1)n(C)c(=O)n2C
InChIKey: MRMDSRBFFVVOCR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.42, ALogP 2.03, HBA 6, HBD 1, PSA 74.49, QED 0.92
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1)n(C)c(=O)n2C
InChIKey: VRMGKGUDRVDFIE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.4, ALogP 2.92, HBA 5, HBD 1, PSA 65.26, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccn1)n(C)c(=O)n2C
InChIKey: WSXQKXWLZKPBRR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.38, ALogP 2.31, HBA 6, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1cccnc1)n(C)c(=O)n2C
InChIKey: OZPIPZLDAGXTLH-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.38, ALogP 2.31, HBA 6, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccncc1)n(C)c(=O)n2C
InChIKey: MWDDVHYAUYJQMV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.38, ALogP 2.31, HBA 6, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccncn1)n(C)c(=O)n2C
InChIKey: FUVVWZHMXASIIY-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.37, ALogP 1.71, HBA 7, HBD 1, PSA 91.04, QED 0.78
Compound (SMILES): COc1ncccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: YMLVSFOAUKMQOT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.41, ALogP 2.32, HBA 7, HBD 1, PSA 87.38, QED 0.74
Compound (SMILES): COc1cccnc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: MYMKBKBDJSJFNV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.41, ALogP 2.32, HBA 7, HBD 1, PSA 87.38, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: YETONTIEOMNYES-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.45, ALogP 2.93, HBA 7, HBD 1, PSA 83.72, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2CCO
InChIKey: LSKUNOBMOIMAIP-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.45, ALogP 2.38, HBA 7, HBD 2, PSA 94.72, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNCC1)n(C)c(=O)n2C
InChIKey: WUHNLIQHLXTGGA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.46, ALogP 1.55, HBA 7, HBD 2, PSA 80.53, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C
InChIKey: MLIKONIHDXYQCK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.49, ALogP 1.89, HBA 7, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C1CCNCC1)n(C)c(=O)n2C
InChIKey: CWSRWQQUQLULGQ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 394.48, ALogP 2.6, HBA 6, HBD 2, PSA 77.29, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C1=CCNCC1)n(C)c(=O)n2C
InChIKey: PQCLUCQXGZDSTH-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.46, ALogP 2.51, HBA 6, HBD 2, PSA 77.29, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCC[C@H]1C)n(C)c(=O)n2C
InChIKey: JCCSEGJAEBNEDE-CQSZACIVSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCC[C@@H]1C)n(C)c(=O)n2C
InChIKey: JCCSEGJAEBNEDE-AWEZNQCLSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-CQSZACIVSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-AWEZNQCLSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN[C@@H](C)C1)n(C)c(=O)n2C
InChIKey: UTRHEFRQXSLIOL-AWEZNQCLSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN[C@H](C)C1)n(C)c(=O)n2C
InChIKey: UTRHEFRQXSLIOL-CQSZACIVSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: WFXIHQFRQPGCCR-MRXNPFEDSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6H-Flag-TEV-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.54, ALogP 2.35, HBA 7, HBD 1, PSA 71.74, QED 0.66
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
Target: Human immunodeficiency virus type 1 Gag protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77YG1
Assay: Binding affinity to wild type HIV1 gag polyprotein containing viral like particle
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 691.04, ALogP 8.11, HBA 5, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FTULUKJLHUOBPX-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 614.96, ALogP 9.19, HBA 3, HBD 2, PSA 52.57, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCC3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AJMWAACBYKBICN-VREVVNBHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 669.01, ALogP 9.64, HBA 3, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KRHLTEMKDHBSKK-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 719.09, ALogP 8.75, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2n1
InChIKey: RUNGUDNTFGOPRL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 343.39, ALogP 3.06, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(cnn4C)c3)c2n1
InChIKey: QDMGVWHKVHTJPB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 317.35, ALogP 2.54, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4cnn(C)c4c3)c2n1
InChIKey: FXSAYAHGTCKXRP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 317.35, ALogP 2.54, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1
InChIKey: DFYVDBLGPYTIAT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.42, ALogP 1.94, HBA 5, HBD 1, PSA 92.26, QED 0.75
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4)c2n1
InChIKey: PQCODRGUOJKOCC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.39, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(N)=O)nc34)cc2)cn1
InChIKey: IBDRMDVDKFGXHV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 329.36, ALogP 2.8, HBA 5, HBD 1, PSA 86.69, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)O)nc34)cc2)cn1
InChIKey: WBUMRDJBKJSRQP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 330.35, ALogP 3.4, HBA 5, HBD 1, PSA 80.9, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C#N)nc34)cc2)cn1
InChIKey: SHRADRGUJPJGPF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.35, ALogP 3.57, HBA 5, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCC5)nc34)cc2)cn1
InChIKey: KDZLCWBDQVILHC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 369.43, ALogP 3.54, HBA 5, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: MOIRAYXVFLWFTA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.45, ALogP 3.17, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)nc34)cc2)cn1
InChIKey: VWJSHXLEQJGMPN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.41, ALogP 3.79, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCCC5)nc34)cc2)cn1
InChIKey: KPJPEYWXGRKBQF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 383.46, ALogP 3.93, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1
InChIKey: DJTZJKJIHWUBGI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 3.17, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1
InChIKey: NFDTYIAEGUXEIR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.47, ALogP 2.74, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2n1
InChIKey: WVPWJZVPSPEJCP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.39, ALogP 3.66, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCC5=O)nc34)cc2)cn1
InChIKey: OBXJXHURJISADY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 369.43, ALogP 3.82, HBA 5, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCNC5=O)nc34)cc2)cn1
InChIKey: YXVVCWWWIWRJKH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.42, ALogP 3.23, HBA 5, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): COC1CN(c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: SLMBTUSZZKPYMQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCOCC5)nc34)cc2)cn1
InChIKey: UBAGJSZELRSFGS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccnn5C)nc34)cc2)cn1
InChIKey: BEWMTAWSVCJGFE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ccn(C)n5)nc34)cc2)cn1
InChIKey: DLRQNUMIROELBQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ncco5)nc34)cc2)cn1
InChIKey: LMFQBGMZWYWWAV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.39, ALogP 4.35, HBA 6, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5nccn5C)nc34)cc2)cn1
InChIKey: WJORYPIALAWPKB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.43, ALogP 4.1, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: RDJKDXOOXNKSCO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 342.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)NC5CC5)cc34)cc2)cn1
InChIKey: ALVRKNONSXJKLX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 368.44, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: WGBUCZXTNTVPDM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.47, ALogP 3.77, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIKey: GTJWTPSHGINPNN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 404.42, ALogP 4.39, HBA 4, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2cncc(-c3ccc(-c4cnn(C)c4)cc3)c2c1
InChIKey: QZSCJBLGVPAUTR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 342.4, ALogP 4.26, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5ncco5)cc34)cc2)cn1
InChIKey: BWDARHFPTQIHIU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(-c5nccn5C)cc34)cc2)cn1
InChIKey: AGXNDPDCEGWAIY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 365.44, ALogP 4.7, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCOC5=O)cc34)cc2)cn1
InChIKey: ZFKIMLOZPZTQJP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.41, ALogP 4.26, HBA 5, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(N5CCCS5(=O)=O)cc34)cc2)cn1
InChIKey: XOTPZBXWJPZQBY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 404.5, ALogP 3.84, HBA 5, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc4ccc(S(N)(=O)=O)cc34)cc2)cn1
InChIKey: VGQVYKSVLZIXPH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.43, ALogP 2.95, HBA 5, HBD 1, PSA 90.87, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1
InChIKey: ZDHIDFYVFYJBJS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.49, ALogP 2.32, HBA 7, HBD 2, PSA 101.96, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1
InChIKey: YEOBHROCLHRPLB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: OJIQEAIHEGJBFE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)nc34)cc2)cn1
InChIKey: LOOFFGPDPOEAMT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.44, ALogP 3.13, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: BIPBLKIGJHZBND-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647 tracer by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.16, QED 0.54