lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C)C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIKey: RJCQITTXWSWFFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.45, ALogP 4.37, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): CC(C)N1c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N(C)C(=O)C12CCC2
InChIKey: ZQQFEJKKQWPBQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.47, ALogP 3.58, HBA 6, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): CC(C)N1c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N(C)C(=O)C1(C)C
InChIKey: RCTLMZOWMCIZPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.45, ALogP 3.44, HBA 6, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCCC1
InChIKey: JMDRAMDTWLAOHD-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.5, ALogP 3.83, HBA 6, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C(C)C
InChIKey: PMMISILPBLQWSZ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.48, ALogP 2.96, HBA 7, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C(C)C
InChIKey: GNFVJCMQLYMYRH-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.46, ALogP 3.3, HBA 6, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1CCC(F)(F)F
InChIKey: KOKNYBBQIVDZCK-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.43, ALogP 3.84, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIKey: XDUIHJCDFMNCIS-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.42, ALogP 3.98, HBA 6, HBD 0, PSA 67.15, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CCC(F)(F)C1
InChIKey: RHIJMDNVEPLDED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.47, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CC(F)(F)C1
InChIKey: WKIWJYRJQNQEGF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.45, ALogP 3.83, HBA 6, HBD 0, PSA 67.15, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1COC1
InChIKey: UFRMEDNDGZCHLF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.44, ALogP 2.43, HBA 7, HBD 0, PSA 76.38, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@H]1CCOC1
InChIKey: UMJFDLYATACWKW-DLBZAZTESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.47, ALogP 2.68, HBA 7, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@@H]1CCOC1
InChIKey: UMJFDLYATACWKW-IAGOWNOFSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.47, ALogP 2.68, HBA 7, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@H]1CCOC1
InChIKey: HXPKCEXQOBXOIS-DLBZAZTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.46, ALogP 2.82, HBA 7, HBD 0, PSA 76.38, QED 0.64
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1c1ccccc1
InChIKey: ZJJBLPXVAOPPAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.48, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(F)cc1
InChIKey: QWAKOUIKNVQHES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.46, ALogP 4.5, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnc(-c2ccccc2Cl)s1
InChIKey: ZQXGAYYYCBUPSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.91, ALogP 4.92, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ncccc2C(F)(F)F)c1C
InChIKey: ZZZJRULMCGMYRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.43, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: NGKCBCQGHGQELZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.86, ALogP 5.05, HBA 3, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: QEVXPGAJPJCDLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.93, ALogP 5.52, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2)s1
InChIKey: QHNXZMWGDCUUFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.93, ALogP 5.52, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: BHSHXBRDUHHNCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 410.93, ALogP 5.52, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: NOJPAMWBIRLVJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.47, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIKey: RLUQRPRROMYGSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 444.48, ALogP 5.89, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2)s1
InChIKey: KZEDMSVXTDJHCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.48, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(O)cc2)s1
InChIKey: ILYNRQUIMSWFFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 392.48, ALogP 4.57, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(N)cc2)s1
InChIKey: SDCMBIATJHKWGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.5, ALogP 4.45, HBA 4, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cc1
InChIKey: KVSYGXJLPJDFLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 406.51, ALogP 4.88, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C#N)cc2)s1
InChIKey: GBEBCBVAFSGAEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.49, ALogP 4.74, HBA 4, HBD 2, PSA 81.99, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(CO)cc2)s1
InChIKey: YCHQFRFMSZAMGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 406.51, ALogP 4.36, HBA 4, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(CN(C)C)cc2)s1
InChIKey: UMOQDMLDLKTMII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 433.58, ALogP 4.93, HBA 4, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N(C)C)cc2)s1
InChIKey: UKKGLZFUGQGJSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 447.56, ALogP 4.57, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIKey: HTFVITLDAZUSJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.6, ALogP 4.34, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)s1
InChIKey: ZBZUZJQNKUWJSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.63, ALogP 5.49, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccn2)s1
InChIKey: CNPUBZBBLBMSAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cccnc2)s1
InChIKey: ZLBVVUMOZWDVAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding affinity to human p38beta expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccncc2)s1
InChIKey: YTGWXEIUYWQLJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cncc(F)c2)s1
InChIKey: GWAMNECAZIXYSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 395.46, ALogP 4.4, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cnccc2N2CCOCC2)s1
InChIKey: FMPGVEXFSHPKCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.58, ALogP 4.1, HBA 6, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cn1
InChIKey: ILNRGJOBWHKROC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.5, ALogP 4.57, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2cc[nH]c2c1
InChIKey: BWOIYZBHFKORIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 333.39, ALogP 3.62, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2ccn(C)c2c1
InChIKey: PUZHKYXTJMQSQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.42, ALogP 3.63, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2ccn(C(C)C)c2c1
InChIKey: XALOBQSJVMLOIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.47, ALogP 4.68, HBA 3, HBD 2, PSA 63.13, QED 0.68
Compound (SMILES): CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)cc21
InChIKey: SNCXIBOVAVIFGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.45, ALogP 4.1, HBA 5, HBD 2, PSA 89.43, QED 0.67
Compound (SMILES): O=S(=O)(O)c1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1
InChIKey: ODDDHQVHKBFNES-IRYUZJHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.59, ALogP 2.04, HBA 9, HBD 4, PSA 150.46, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XHVZGOCXMKSHJQ-YUBGWGQWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 508.58, ALogP 1.91, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(S(=O)(=O)O)cc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: CWXDUDVELGRJRG-YUBGWGQWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.65, ALogP 1.16, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: ARWNSSJFJLNQOG-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 404.51, ALogP 5.26, HBA 5, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1
InChIKey: SQHOHRAPERDRPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.48, ALogP 4.23, HBA 7, HBD 0, PSA 90.94, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1c1cncnc1
InChIKey: HKSMOPLPIGGMTK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.46, ALogP 3.01, HBA 8, HBD 0, PSA 92.93, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cn[nH]c1
InChIKey: DDHRKINLNCDPNG-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 418.44, ALogP 3.08, HBA 7, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cc[nH]n1
InChIKey: QCJIMVKECGDPPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.44, ALogP 3.08, HBA 7, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cnn(C)c1
InChIKey: RVEBOFKFYDCQPT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1
InChIKey: JMVCDNFYMJCUDW-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccnn1C
InChIKey: RJBBMLHRKBGRBY-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CCOCC1
InChIKey: NILXCNICWMPUMM-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.52, ALogP 2.73, HBA 8, HBD 1, PSA 100.13, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1[C@H]1CCOC1
InChIKey: PBCXNVUBDXBJNG-WCQYABFASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.49, ALogP 2.34, HBA 8, HBD 1, PSA 100.13, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cn[nH]c1
InChIKey: CPDRDZZZFNTJCE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.46, ALogP 2.61, HBA 8, HBD 2, PSA 119.58, QED 0.53
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cnn(C)c1
InChIKey: XNXPWGGHJWESTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.49, ALogP 2.62, HBA 9, HBD 1, PSA 108.72, QED 0.54
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1
InChIKey: XIBXSHYLOPJAAA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.49, ALogP 2.65, HBA 9, HBD 0, PSA 96.63, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: HGMSIFPMRNSKFF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.37, ALogP 5.83, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: MFSCSVBDDLAACN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.81, ALogP 6.13, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIKey: FIHOSKQKWGIWEA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.51, ALogP 4.33, HBA 6, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YOHOSWHYUKYHIA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.28, ALogP 4.3, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C(CCC(=O)O)C2)nc1C(F)(F)F
InChIKey: JTJZGXVVDAEPIA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 624.02, ALogP 3.32, HBA 10, HBD 2, PSA 170, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: WXFHJUTYLPESPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.01, ALogP 2.76, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2C)nc1C
InChIKey: CSJGQSBCSQFHSP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 512.01, ALogP 2.76, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2C[C@@H]3C[C@H]2CN3C(=O)NS(=O)(=O)c2ccc(Cl)s2)nc1C
InChIKey: ZVMFZNZLUQHWAV-KBPBESRZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510, ALogP 2.51, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC3CN(C(=O)NS(=O)(=O)c4ccccc4)CC3C2)nc1C
InChIKey: XBBLJGOBAWABOE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.55, ALogP 1.9, HBA 8, HBD 1, PSA 132.7, QED 0.64
Compound (SMILES): COC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: NPPOKWMMVGLMKT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.37, ALogP 2.46, HBA 8, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): CCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: XISVCAGCODBBBH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.42, ALogP 3.24, HBA 8, HBD 1, PSA 108.91, QED 0.6
Compound (SMILES): CCCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: MXUMUFQZUKAXKE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.45, ALogP 3.63, HBA 8, HBD 1, PSA 108.91, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: XXFVNYOVKCSHGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.42, ALogP 3.24, HBA 8, HBD 1, PSA 108.91, QED 0.62
Compound (SMILES): CC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: MMCYXMUZXDBPKB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.48, ALogP 3.87, HBA 8, HBD 1, PSA 108.91, QED 0.54
Compound (SMILES): CCCC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: VGMHGUWPHMZGNB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 491.42, ALogP 3.65, HBA 7, HBD 1, PSA 99.68, QED 0.62
Compound (SMILES): O=C(c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1)C1CC1
InChIKey: VEJNOPYLXFLQPA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.41, ALogP 3.26, HBA 7, HBD 1, PSA 99.68, QED 0.65
Compound (SMILES): CCCS(=O)(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: HBLIPFDRTLHMEB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 527.48, ALogP 2.85, HBA 8, HBD 1, PSA 116.75, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: MVHFRUQJRRHIOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 492.41, ALogP 3.45, HBA 7, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3cccs3)CC2)nc1C(F)(F)F
InChIKey: BLGPKCWUDJSVOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 481.5, ALogP 3.28, HBA 7, HBD 1, PSA 98.56, QED 0.64
Compound (SMILES): CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIKey: GYDUDZPNGRTASE-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.46, ALogP 4.65, HBA 5, HBD 4, PSA 75.96, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccccc1
InChIKey: FORKMQOAVASSQR-JXSIRYTQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 582.72, ALogP 5.63, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1
InChIKey: XHKKCXMZBGDTIT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 497.52, ALogP 3.97, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay
Measurement: Kd = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccccc3)nn12
InChIKey: VZURCIBUBGHDQZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 244.28, ALogP 1.75, HBA 4, HBD 2, PSA 65.95, QED 0.64
Compound (SMILES): C=C(NC(=O)N1CCN(c2ncc(C(=O)OCC)cc2Cl)CC1)c1ccccc1
InChIKey: KKLSFLUGCCBDHM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.89, ALogP 3.41, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIKey: PJSGCRCJPIGURW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 551.96, ALogP 3.08, HBA 9, HBD 1, PSA 132.7, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: RVOZZBFXTUFWAQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.48, ALogP 2.37, HBA 8, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)nc1C(F)(F)F
InChIKey: SXBLWMMNQDYGTG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.51, ALogP 2.68, HBA 8, HBD 1, PSA 132.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)nc1C(F)(F)F
InChIKey: MWNQODBRDGOPEN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 545.93, ALogP 3.02, HBA 8, HBD 1, PSA 132.7, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: HWIBBJSFZYEVKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.51, ALogP 2.68, HBA 8, HBD 1, PSA 132.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIKey: QPTUDBWQWSMCEA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.93, ALogP 3.02, HBA 8, HBD 1, PSA 132.7, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIKey: USFSMRAJQUFCNV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 529.47, ALogP 2.51, HBA 8, HBD 1, PSA 132.7, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: RQEHXCUFAJNTHP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.39, ALogP 2.85, HBA 8, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)c(Cl)c1
InChIKey: ICIHBWFXUFQYTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 487.37, ALogP 2.79, HBA 7, HBD 1, PSA 108.91, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
InChIKey: JBKZHGWLYHHCRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.37, ALogP 2.79, HBA 7, HBD 1, PSA 108.91, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: LWUMYRAPPSSZQT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.91, ALogP 2.27, HBA 7, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIKey: DXRGSOKOVRDWNW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.96, ALogP 2.03, HBA 9, HBD 2, PSA 141.49, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1
InChIKey: UBLUZXPVNMESOL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.89, ALogP 1.79, HBA 7, HBD 2, PSA 117.7, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIKey: LROWHZKBLPBFIX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.49, ALogP 1.32, HBA 8, HBD 2, PSA 141.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)C2)nc1C
InChIKey: SFEMQHGKMZJZDT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.93, ALogP 1.97, HBA 8, HBD 2, PSA 141.49, QED 0.6