lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C\c1ccccc1)C(N)=O
InChIKey: SKGACPGKMWWAIG-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 172.19, ALogP 1.08, HBA 2, HBD 1, PSA 66.88, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: FFKLHJYZHKRSKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 386.42, ALogP 1.42, HBA 10, HBD 1, PSA 127.91, QED 0.69
Compound (SMILES): Nc1nc(N2CCCC2)nc2nc(-c3ccco3)nn12
InChIKey: BNQUWJCMFCDGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 271.28, ALogP 0.96, HBA 8, HBD 1, PSA 98.37, QED 0.74
Compound (SMILES): Nc1nc(N2CCNCC2)nc2nc(-c3ccco3)nn12.O=C(O)C(F)(F)F
InChIKey: BCQQKKPHHRWUIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.3, ALogP -0.23, HBA 9, HBD 2, PSA 110.4, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc2n1
InChIKey: WBPQESSCKHAZEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.56, ALogP 2.65, HBA 12, HBD 4, PSA 169.83, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NIGWYZLYSQCKNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.38, ALogP 1.3, HBA 10, HBD 3, PSA 145.49, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: UCZLQVGNTQBEQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.52, ALogP 3.1, HBA 10, HBD 3, PSA 145.49, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: FUBARNMNIIXZSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.41, ALogP 1.69, HBA 10, HBD 3, PSA 145.49, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: XYMYZZXRLDMNPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 402.46, ALogP 2.47, HBA 10, HBD 3, PSA 145.49, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: AELSDQALOKPCDU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.48, ALogP 1.33, HBA 12, HBD 3, PSA 163.95, QED 0.36
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(F)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WXWZVUNSJJMEPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 394.41, ALogP 1.82, HBA 9, HBD 1, PSA 101.61, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZBBRDBZBUORDFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455.32, ALogP 2.45, HBA 9, HBD 1, PSA 101.61, QED 0.5
Compound (SMILES): NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: KGDLLISPKXHEEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.37, ALogP -0.23, HBA 11, HBD 3, PSA 151.64, QED 0.42
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OEUIERDESVHOBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 483.33, ALogP 2.02, HBA 9, HBD 1, PSA 118.68, QED 0.47
Compound (SMILES): CCCCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: AVZWWPOOFMSQRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 370.42, ALogP 1.2, HBA 9, HBD 1, PSA 118.68, QED 0.71
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: CKNQBBJKRSXMPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.43, ALogP 1.25, HBA 9, HBD 1, PSA 118.68, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: NQDDUYJVXZFFQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.4, ALogP -0.04, HBA 11, HBD 1, PSA 144.98, QED 0.58
Compound (SMILES): Nc1nc(N2CCN(C(=O)C(Cl)Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: IOYSJINOLNGHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.23, ALogP 0.81, HBA 9, HBD 1, PSA 118.68, QED 0.65
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: UBZZYIUJLAFYGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 435.4, ALogP 1.23, HBA 11, HBD 1, PSA 161.82, QED 0.36
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: CMRHPKUITVWMDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.41, ALogP 1.32, HBA 9, HBD 1, PSA 118.68, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NZNUKYLLFGRLFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.47, ALogP 2.48, HBA 9, HBD 1, PSA 118.68, QED 0.45
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OVELLJQEKSXRSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 438.88, ALogP 1.91, HBA 9, HBD 1, PSA 118.68, QED 0.51
Compound (SMILES): NCCNc1nc(NCCN)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DAUUXJATIFFXFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.33, ALogP -0.48, HBA 10, HBD 4, PSA 145.21, QED 0.45
Compound (SMILES): NCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: YJRNEQDKFCTLGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 260.26, ALogP -0.27, HBA 9, HBD 3, PSA 133.18, QED 0.58
Compound (SMILES): NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1.O=C(O)C(F)(F)F
InChIKey: BRPVMXOSXHPOPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.41, ALogP 1.54, HBA 9, HBD 3, PSA 133.18, QED 0.64
Compound (SMILES): NCCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: IJTMLKUYBJQMMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 274.29, ALogP 0.12, HBA 9, HBD 3, PSA 133.18, QED 0.56
Compound (SMILES): NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: WZYCFLKBOIUVGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 302.34, ALogP 0.9, HBA 9, HBD 3, PSA 133.18, QED 0.55
Compound (SMILES): Nc1nc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: JJJCYECCFBECJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.53, ALogP 2.84, HBA 9, HBD 1, PSA 118.68, QED 0.41
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
InChIKey: AHNGEGAQWSRCBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 471.5, ALogP 6.5, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
InChIKey: MWUIJLQFJILUBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.52, ALogP 6.75, HBA 5, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OC(F)C(=O)O)c(C(C)C)c1
InChIKey: WRZALALVRQNRMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 499.55, ALogP 7.31, HBA 5, HBD 1, PSA 59.42, QED 0.26
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O
InChIKey: ATSYWCBYQOTHJC-CKWOIFSBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.44, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.21
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CC1
InChIKey: ZSQADYPIOXKUEJ-PKNBQFBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-VPR-AMC as substrate compound preincubated for 15 mins before substrate addition measured up to 10 mins by spectrofluorimetry
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 287.32, ALogP 1.3, HBA 5, HBD 1, PSA 78.5, QED 0.67
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@@H](NC)CC2)cc1
InChIKey: FBJFXRRRXWTKEA-OYRHEFFESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.52, ALogP 5.84, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H](NCCO)CC2)cc1
InChIKey: WZNHHRHNCDEYCF-HZCBDIJESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.54, ALogP 5.2, HBA 2, HBD 2, PSA 32.26, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H](N)CC2)cc1
InChIKey: QFIGNJUWQPOESW-MXVIHJGJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 287.49, ALogP 5.57, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H](N(C)C)CC2)cc1
InChIKey: HJWFFAYKJCQDFS-HZCBDIJESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.55, ALogP 6.18, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C)CC2)cc1.[I-]
InChIKey: ALQZOVPKQMKKHG-HFSDZXIBSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 330.58, ALogP 6.32, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YGGCLYHAJDEFPH-UAYJJFOUSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 358.63, ALogP 7.1, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C(C)C)CC2)cc1.[I-]
InChIKey: IUTSRDLIOQLJCJ-UAYJJFOUSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 358.63, ALogP 7.1, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCO)CC2)cc1.[I-]
InChIKey: TXAKBDWNWQVONP-FBGQUBCLSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 360.61, ALogP 5.68, HBA 1, HBD 1, PSA 20.23, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)OC)cc1
InChIKey: WTIARAGRFLNSKC-LJQANCHMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 307.48, ALogP 3.82, HBA 3, HBD 2, PSA 55.48, QED 0.46
Compound (SMILES): Cc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCCC5)cc2)c1
InChIKey: BALWPXBAKFCKAL-NDEPHWFRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 562.74, ALogP 6.47, HBA 5, HBD 2, PSA 75.5, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: LWXRSALYPIBTRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.42, ALogP 1.06, HBA 9, HBD 1, PSA 118.68, QED 0.71
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: ZIMAPLJEXCCANQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.44, ALogP 1.45, HBA 9, HBD 1, PSA 118.68, QED 0.72
Compound (SMILES): O=C(Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: GDLVJMXEOLUIFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 398.38, ALogP 3.82, HBA 8, HBD 1, PSA 107.44, QED 0.48
Compound (SMILES): Nc1nc(O)nc2nc(-c3ccco3)nn12
InChIKey: LELZVPCSZAASEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 218.18, ALogP 0.07, HBA 8, HBD 2, PSA 115.36, QED 0.59
Compound (SMILES): Nc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: ABNZWLHJBSTFHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 217.19, ALogP -0.06, HBA 8, HBD 2, PSA 121.15, QED 0.59
Compound (SMILES): O=C(Nc1nc(O)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: HZRPPZVAFJLQIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 322.28, ALogP 1.74, HBA 8, HBD 2, PSA 118.44, QED 0.59
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: JLGTWNQIHBNLLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.3, ALogP 1.61, HBA 8, HBD 2, PSA 124.23, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYVHQPIREXPYAA-QPLJTPAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quencher substrate after 35 mins by FRET assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 907.03, ALogP -1.35, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: AQVQJKSMBFXSEE-PFCVTPPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quencher substrate after 35 mins by FRET assay
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 921.06, ALogP -1.1, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](N)CCCNC(=N)N)C(N)=O)cc1
InChIKey: JBSCZQCGGXEXRN-LVRQLLCASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 653.83, ALogP -0.25, HBA 7, HBD 7, PSA 229.83, QED 0.09
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(NC(=N)N)cc2)C(N)=O)cc1
InChIKey: KFGJOHPBPOWPIK-WOUHZNLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 658.8, ALogP 1.78, HBA 6, HBD 6, PSA 203.81, QED 0.16
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H]2CC[C@@H](NC(=N)N)CC2)C(N)=O)cc1
InChIKey: SJYZMIVCLWAOEF-BXXPNJRFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 664.85, ALogP 1.2, HBA 6, HBD 6, PSA 203.81, QED 0.16
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H]2CC[C@H](NC(=N)N)CC2)C(N)=O)cc1
InChIKey: SJYZMIVCLWAOEF-NUYVAWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 664.85, ALogP 1.2, HBA 6, HBD 6, PSA 203.81, QED 0.16
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(C(=N)N)c2)C(N)=O)cc1
InChIKey: MFNJGEXWUGJDSC-YLILHFCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 643.79, ALogP 1.76, HBA 6, HBD 5, PSA 191.78, QED 0.19
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)Cc2cccc(C(=N)N)c2)C(N)=O)cc1
InChIKey: UIENGWWOLUMKHC-YFFMWXFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 657.82, ALogP 1.69, HBA 6, HBD 5, PSA 191.78, QED 0.18
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(C(=N)N)cc2)C(N)=O)cc1
InChIKey: MXLBOGOIUKMSFP-BYNCPHGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 643.79, ALogP 1.76, HBA 6, HBD 5, PSA 191.78, QED 0.19
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)Cc2ccc(C(=N)N)cc2)C(N)=O)cc1
InChIKey: LGFWMVLBZNVCRR-FYCMLSSASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 657.82, ALogP 1.69, HBA 6, HBD 5, PSA 191.78, QED 0.18
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C)CCCNC(=N)N)C(N)=O)cc1
InChIKey: JQQLMXAGXGQMNN-QCAFYNMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 652.84, ALogP 1.06, HBA 6, HBD 6, PSA 203.81, QED 0.1
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H](C)CCCNC(=N)N)C(N)=O)cc1
InChIKey: JQQLMXAGXGQMNN-BEOMHFIQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 652.84, ALogP 1.06, HBA 6, HBD 6, PSA 203.81, QED 0.1
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O)cc1
InChIKey: JBSCZQCGGXEXRN-MGEHJJQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using sarcosine-Pro-Arg-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 653.83, ALogP -0.25, HBA 7, HBD 7, PSA 229.83, QED 0.09
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3ccccc3)n2C)n(C)c1=O
InChIKey: VMIXDAFJXJRPOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 302.36, ALogP 1.12, HBA 7, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3)n2C)n(C)c1=O
InChIKey: LKHBCOZTKMDQEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 316.39, ALogP 1.26, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O
InChIKey: BZPSFTGQEZGZRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.41, ALogP 1.31, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCCOc3ccccc3)n2C)n(C)c1=O
InChIKey: MBWPYWXSJLMKGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.41, ALogP 1.14, HBA 8, HBD 0, PSA 71.05, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: WYVAFDXXXLTIGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane
Measurement: Ki = 51430 nM (pChEMBL 4.289999961853027)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: WVALAYLVPWLNQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 395.28, ALogP 2.03, HBA 7, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): CC(C)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: MGAOAMZOLCYPSY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.4, ALogP 1.11, HBA 7, HBD 0, PSA 61.82, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc(SC3CCCCC3)n2C)n(C)c1=O
InChIKey: NEFKNYNCURZLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 308.41, ALogP 1.4, HBA 7, HBD 0, PSA 61.82, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc(SC3CCCC3)n2C)n(C)c1=O
InChIKey: DDQHPTIHOOJDCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 294.38, ALogP 1.01, HBA 7, HBD 0, PSA 61.82, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: OQMXKDJXCQXTQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.42, ALogP 2.28, HBA 7, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2C)n(C)c1=O
InChIKey: PDMRCZKKXHBCCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 313.36, ALogP 0.63, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: LIIQCWIUPFXOSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 341.42, ALogP 1.41, HBA 7, HBD 1, PSA 73.85, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccn3)n2C)n(C)c1=O
InChIKey: CGCZBTMVCJBVGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 314.35, ALogP 0.02, HBA 8, HBD 1, PSA 86.74, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: NXZYONBCKDRFGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.81, ALogP 1.28, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CN(CCc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: DHDMBCFMVUOZMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 327.39, ALogP 0.65, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): CN(CCCCc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: WYCGJAVKHRDNCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.44, ALogP 1.43, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c(OC)c1OC
InChIKey: XFAYVRCYAYPGHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 443.5, ALogP 3.19, HBA 7, HBD 1, PSA 103.17, QED 0.34
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c1OC
InChIKey: SZXBLJBNZGUFEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.47, ALogP 3.18, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1c(I)ccc(C(=O)NCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c1O
InChIKey: UGZUMEIUUYGBKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 74680 nM (pChEMBL 4.130000114440918)
Descriptors: MW 525.34, ALogP 3.48, HBA 6, HBD 2, PSA 104.94, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c1O
InChIKey: CLMJAYRRLQGJOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.45, ALogP 2.88, HBA 6, HBD 2, PSA 104.94, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cccc(OC)c1O)CC2
InChIKey: RRTIECMMNJVJOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 414.5, ALogP 2.99, HBA 6, HBD 2, PSA 80.26, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIKey: SIUGTNMGLMBNFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 413.47, ALogP 3.18, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIKey: GCCMWEDCWKHMTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 379.42, ALogP 3.03, HBA 5, HBD 0, PSA 83.76, QED 0.33
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccccc3Br)c(=S)[nH]c12
InChIKey: JHZBCNBXKITSRK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.24, ALogP 4.12, HBA 3, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): S=c1[nH]c2ccccc2c(=S)n1-c1ccccc1
InChIKey: DJJOAJCVIYRELX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 270.38, ALogP 4.42, HBA 3, HBD 1, PSA 20.72, QED 0.66
Compound (SMILES): O=c1c2cccc(Cl)c2[nH]c(=S)n1-c1c(F)cccc1F
InChIKey: WXCWPGAPWZSWMK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.74, ALogP 3.98, HBA 3, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): O=c1c2cccc(Cl)c2[nH]c(=S)n1-c1ccccc1Br
InChIKey: YRCIWNIXJIRLCR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A assessed as hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.65, ALogP 4.46, HBA 3, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1-c1ccccc1
InChIKey: ZWIFJDMIIROEBY-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.3, ALogP 2.44, HBA 4, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): Cc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIKey: IICYDPYXPYNZCH-NDEPHWFRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 558.71, ALogP 6.74, HBA 5, HBD 2, PSA 75.5, QED 0.22
Compound (SMILES): Cc1cc(C)cc(CC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIKey: IICYDPYXPYNZCH-MUUNZHRXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 558.71, ALogP 6.74, HBA 5, HBD 2, PSA 75.5, QED 0.22
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-AREMUKBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): O=C(Cc1cc(F)cc(F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: KPKMTEIKWRVAML-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 566.63, ALogP 6.4, HBA 5, HBD 2, PSA 75.5, QED 0.22
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2cc(Br)ccc23)cc1
InChIKey: LXAIOMVXAKICRS-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated scattering in HGF-stimulated human MDCK cells pre-incubated overnight prior to HGF stimulation for 24 hrs measured after 24 to 48 hrs
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 745.54, ALogP 8.92, HBA 5, HBD 2, PSA 75.5, QED 0.15
Compound (SMILES): C[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: OWNVDFOAOITVCS-GWCFXTLKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 491.28, ALogP 1.42, HBA 4, HBD 5, PSA 144.83, QED 0.25
Compound (SMILES): CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: VFOZQDLDHYHIED-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.31, ALogP 1.81, HBA 4, HBD 5, PSA 144.83, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: HRAPTOQHTHNTQY-HOTGVXAUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 533.36, ALogP 2.59, HBA 4, HBD 5, PSA 144.83, QED 0.19
Compound (SMILES): CCCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: FUDOTVAFAPVJGO-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.39, ALogP 2.98, HBA 4, HBD 5, PSA 144.83, QED 0.18
Compound (SMILES): CCCCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ILBWUDPVKIGSAU-ROUUACIJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 561.42, ALogP 3.37, HBA 4, HBD 5, PSA 144.83, QED 0.16
Compound (SMILES): CCCCCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: AKOKQFUJVXBCED-OALUTQOASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 575.44, ALogP 3.76, HBA 4, HBD 5, PSA 144.83, QED 0.15
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC[C@]13C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23
InChIKey: MEMULCZBXUZFOZ-XBPHKDPRSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GTPgammaS-induced activation of GIRK1/4 (unknown origin) expressed in HEK293 cells assessed as decrease in channel current after 2 mins at -40 mV holding potential by automated patch-clamp electrophysiology assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 620.69, ALogP 2.88, HBA 12, HBD 0, PSA 157.8, QED 0.3
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccccc1)c1ccccc1)C2
InChIKey: FDHDGKBELYFWPD-DLMHQBDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.48, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: OCVGKOKAQNBCSV-BUQGTCPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.45, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.67