lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccccn4)cc3)cc2C(F)(F)F)CC1
InChIKey: WFFMZNUFMBCFFK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: AUPYVVPKMKSJTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCC1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SCDSODVRFBVFCJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 6.41, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CCN1CCC(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: XXWRAKBOXUAFCG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 6.06, HBA 4, HBD 1, PSA 54.46, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C2CC2)CC1
InChIKey: GCWHNLMIBHEEER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.78, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(COc1ccc(-c2cccnc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: ANUKWIYBPKFKPT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.19, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: WRWSZPDJAJPFBH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 5.31, HBA 5, HBD 1, PSA 57.7, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: NLJFXMLHZRMOLA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 4.28, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: FKCRUIWBTDNJFG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 555.6, ALogP 4.88, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZJWPYYIRORJZPQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 526.56, ALogP 4.18, HBA 6, HBD 4, PSA 98.39, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: LLDMEDJNOJVTEE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 4.82, HBA 6, HBD 4, PSA 98.39, QED 0.3
Compound (SMILES): O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: FCCJIRJUDAWXRO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.6, ALogP 4.57, HBA 6, HBD 4, PSA 98.39, QED 0.31
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: TUXCPGXDTVELQJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 431.04, ALogP 2.82, HBA 3, HBD 4, PSA 111.29, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(C)c(=O)c12
InChIKey: GDYRXSSTVQWEKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 288.74, ALogP 2.17, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(CC#N)c(=O)c12
InChIKey: MHRDQEBECFHPQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 313.75, ALogP 2.15, HBA 6, HBD 0, PSA 76.5, QED 0.69
Compound (SMILES): CCOC(=O)Cn1c(CCl)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: KFCZZFZHWRYZCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.8, ALogP 2.19, HBA 7, HBD 0, PSA 79.01, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CCl)n(Cc3ccccc3)c(=O)c12
InChIKey: WCNLLNDBSXSPSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 364.84, ALogP 3.68, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: HBBIMUYGJVVTFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 270.29, ALogP 1.56, HBA 5, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: VEBNIPFYFNFOLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.32, ALogP 1.95, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: LPLPNEWLIAANFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.35, ALogP 2.34, HBA 5, HBD 1, PSA 72.8, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: HAMGHOACBOZHCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 1.57, HBA 6, HBD 0, PSA 61.94, QED 0.73
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: DJHBGQBYQMJXOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 309.33, ALogP 1.56, HBA 7, HBD 0, PSA 85.73, QED 0.73
Compound (SMILES): CCOC(=O)Cn1c(COC)nc2c(c(C)nn2-c2ccccc2)c1=O
InChIKey: UTETXDQMQGLQQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 356.38, ALogP 1.6, HBA 8, HBD 0, PSA 88.24, QED 0.62
Compound (SMILES): COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: VPVLWONHOQDNJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.42, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1C
InChIKey: VROMCDFNQWHRII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 1.96, HBA 6, HBD 0, PSA 61.94, QED 0.74
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: KWFIYDUIDXAZPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 1.95, HBA 7, HBD 0, PSA 85.73, QED 0.72
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC(=O)OCC
InChIKey: AWVZCSVJBCNSSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.41, ALogP 1.99, HBA 8, HBD 0, PSA 88.24, QED 0.59
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: XTVNBESVMFQDMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.44, ALogP 3.48, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)[nH]c(=O)c12
InChIKey: DNRLUTGXMYSIOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.38, ALogP 3.03, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1ccc(NCc2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: CNIGNUKXCCTKGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.41, ALogP 3.34, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)[nH]c(=O)c12
InChIKey: QYZFRWNAPRKQJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.38, ALogP 2.73, HBA 6, HBD 3, PSA 95.83, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12
InChIKey: XQKYJDYADZREHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.39, ALogP 2.73, HBA 6, HBD 3, PSA 112.9, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(C)c(=O)c12
InChIKey: GKFQSRYIMRKLID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 3.04, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(C)c(=O)c12
InChIKey: IICWNJPHHWGZMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.41, ALogP 2.75, HBA 7, HBD 2, PSA 84.97, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(CC#N)c(=O)c12
InChIKey: GNPPHVGDKVZGND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 370.42, ALogP 3.03, HBA 7, HBD 1, PSA 88.53, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(CC#N)c(=O)c12
InChIKey: RMFGGIYCDSQFTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.42, ALogP 2.73, HBA 8, HBD 2, PSA 108.76, QED 0.51
Compound (SMILES): CCN(CC)Cc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: CVZHFLWZATXHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.39, ALogP 2.26, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c12
InChIKey: VKAQIFJXKGCGST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.4, HBA 5, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c12
InChIKey: ZVLNHLKIRREHJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 1.25, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: UXNUQVZRIJPJBL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SIILILXNZLEIIT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 4.96, HBA 5, HBD 2, PSA 60.5, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): CCc1c(-c2ccncc2)c[nH]c1C(N)=O
InChIKey: BDVKKXRTQYBQFJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 215.26, ALogP 1.74, HBA 2, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cccnc3)ccc(C)c2cn1
InChIKey: IGGQZENFMDGPEU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.37, ALogP 3.75, HBA 3, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNC)c2cn1
InChIKey: IHSQMSICYAUMDD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.49, ALogP 2.88, HBA 6, HBD 4, PSA 117.27, QED 0.41
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)nc1
InChIKey: HEQKENNULKMLBZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.72, ALogP 0.48, HBA 3, HBD 3, PSA 72.24, QED 0.68
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): Cc1cnccc1-c1c[nH]c(C(N)=O)c1
InChIKey: FFGOJYKYSNOEFQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccncc2[nH]1
InChIKey: BLPSCUWRENUZDB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 342.38, ALogP 2.48, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: JRXGLBPLOHQBSY-HTXMBPOHSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.08, ALogP 1.61, HBA 9, HBD 6, PSA 152.09, QED 0.34
Compound (SMILES): CCOCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CNIOXRPTZYLDHI-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.54, ALogP 3.02, HBA 8, HBD 2, PSA 116.43, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1C
InChIKey: SEXLPPIWECPESM-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.41, ALogP 4.37, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C(O)CCSc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OOGOMWDSALGLBW-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 291.16, ALogP 3.44, HBA 3, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc(C(F)(F)F)c4)cc23)n1
InChIKey: XTBUCBOROGHGGY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CCBVEPMIHPMOLM-HXVBAQSJSA-J
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of recombinant rat GGTase1 expressed in Escherichia coli using GGDP as substrate measured after 2 hrs by dansyl-GCVLS dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCCCC3)[nH]c(=O)c2s1
InChIKey: UNZYUUBXLXNSDN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(N2CCOCC2)CC1
InChIKey: WAENQWJAFDFLRC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.47, ALogP 0.91, HBA 11, HBD 1, PSA 125.69, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HNXGYPNVQSZZHT-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 489.85, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1
InChIKey: KXUNYNZTSOIXMY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CyclinD3 by enzymatic radiometric assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.64, ALogP 5.49, HBA 7, HBD 3, PSA 121.25, QED 0.24
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(N(C)C)ccc2[nH]1
InChIKey: JWXXOMREZHTFQC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.46, ALogP 3.15, HBA 6, HBD 2, PSA 87.32, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC)c2cn1
InChIKey: ZQYNHBTULYYGMD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.45, ALogP 3.6, HBA 5, HBD 3, PSA 105.24, QED 0.61
Compound (SMILES): c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: SBBDSUBKMOZMBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.45, ALogP 5.07, HBA 5, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): c1c2c(cc3c1OCO3)[C@@H]1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: COPYQHSGLDXCIJ-ZRBLBEILSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 600.79, ALogP 4.68, HBA 11, HBD 2, PSA 124.81, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)C[C@H](C)O1
InChIKey: PNVPFJFQLFNCRW-TXEJJXNPSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.47, ALogP 1.63, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)Nc2ccc(F)cc2)CC4)cn1
InChIKey: HUNQFYALAKODOQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.52, ALogP 2.33, HBA 9, HBD 2, PSA 126.8, QED 0.45
Compound (SMILES): OC[C@H](Nc1cncc(-c2ccc(O)c(Cl)c2)n1)c1ccccc1
InChIKey: YFLGXECHDXSDGM-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate measured after 30 mins by TR-FRET based LANCE assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 341.8, ALogP 3.65, HBA 5, HBD 3, PSA 78.27, QED 0.66
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(CC)C2=O)cc1
InChIKey: ZJCOOJDZFADDHV-XFXZXTDPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.35, ALogP 3.14, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC4CCCC4)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: DFRJFTICYRROSD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.59, ALogP 6.36, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): C=CCc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1O
InChIKey: PEMIHEDWSNAPDD-XDHOZWIPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 3.55, HBA 6, HBD 2, PSA 63.3, QED 0.43
Compound (SMILES): O=C(O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)ccc1Cl
InChIKey: RABSPZBGTXMANZ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 475.33, ALogP 7.69, HBA 3, HBD 2, PSA 75.21, QED 0.27
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)Nc2ccc(F)cc2)C4)cn1
InChIKey: GXSBWFACTCMFSS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.52, ALogP 2.33, HBA 9, HBD 2, PSA 126.8, QED 0.45
Compound (SMILES): O=C(O)c1csc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)n1
InChIKey: AHWQSCCVKPSRCD-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.22, ALogP 4.18, HBA 5, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1
InChIKey: BIYPZIWKRUSSNF-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 318.21 nM (pChEMBL 6.5)
Descriptors: MW 405.46, ALogP 2.75, HBA 5, HBD 3, PSA 99.35, QED 0.59
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1
InChIKey: ZQZLGBZLYCAJEL-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [3H]UR-3189 from integrin alpha2b beta3 receptor in resting human platelet
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 519.52, ALogP 1.09, HBA 8, HBD 4, PSA 197.54, QED 0.14
Compound (SMILES): CCNC(=O)Nc1cc2cccc(C)c2cn1
InChIKey: IVLZMCYASKXFFY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.28, ALogP 2.68, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): COc1ncc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)cc1C#N
InChIKey: GFPIKLVHYYFYDL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110delta/p85alpha (unknown origin) using lipid substrate after 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.5, ALogP 3.79, HBA 8, HBD 1, PSA 113.26, QED 0.47
Compound (SMILES): Cc1ccnn1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: JJXUQTMBGGJHEG-GVKWWOCJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: YGHYBMOAPANCDH-WWPIYYJJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: YUBWNWXUJAJTBB-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 288.27, ALogP 2.57, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2s1
InChIKey: AUUALVAZWUHPMB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.36, ALogP 4.22, HBA 3, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: SEVRMRFUNSWDSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.48, ALogP 4.17, HBA 6, HBD 2, PSA 98.2, QED 0.43
Compound (SMILES): Cn1c(C(=O)Nc2cccc(CN3CCOCC3)c2)cc2sccc21
InChIKey: DFTUDFHBKPYGDZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.46, ALogP 3.32, HBA 5, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: MYTJUDHPZBSMCG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.59, ALogP 3.54, HBA 8, HBD 3, PSA 138.44, QED 0.35
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: NFTJDXGFOUFNKG-UGBNQVSOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 462.33, ALogP 4.46, HBA 6, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: LSAGJZYEJDPFKI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 483.53, ALogP 3.53, HBA 7, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1
InChIKey: JBRGOJOHEISXNB-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.74, ALogP 3.6, HBA 4, HBD 2, PSA 84.44, QED 0.76
Compound (SMILES): NC(=O)c1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIKey: CKYHGLQQZNNTMG-FPYGCLRLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.55, ALogP 3.39, HBA 6, HBD 2, PSA 97.55, QED 0.54
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-SJORKVTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HTNKXRHQVGPWRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.89, HBA 4, HBD 1, PSA 55.21, QED 0.61
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)nc1
InChIKey: HEQKENNULKMLBZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.72, ALogP 0.48, HBA 3, HBD 3, PSA 72.24, QED 0.68
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNC3CCCC3)cc2)cc1
InChIKey: JSLXXJSLFBEJKV-LJAQVGFWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.66, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.18
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc(C(F)(F)F)c4)cc23)n1
InChIKey: XTBUCBOROGHGGY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCCCC3)[nH]c(=O)c2s1
InChIKey: UNZYUUBXLXNSDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HNXGYPNVQSZZHT-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.85, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1
InChIKey: KXUNYNZTSOIXMY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/CyclinT1 by enzymatic radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.64, ALogP 5.49, HBA 7, HBD 3, PSA 121.25, QED 0.24