lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: JFBMKPAJRCILMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.62, ALogP 5.39, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3ccccc3n2)CC1
InChIKey: PPRPQASEYHUGIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3cc(F)ccc3n2)CC1
InChIKey: BVXTUFOXINIFQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.53, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3cc(F)ccc3n2)CC1
InChIKey: ORSIHAZQLFPIQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 452.53, ALogP 2.69, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: FKBRVKLQNBDXPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccc(F)cc3c2)CC1
InChIKey: MTZVFISNUGZYGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.53, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(F)cc3c2)CC1
InChIKey: MALMJWHGEVOLFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.53, ALogP 2.69, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(C)cc3c2)CC1
InChIKey: VPXUAYLFOKMYIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.57, ALogP 2.85, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccc2ncc(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: CHORKXOAHORPHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.57, ALogP 2.56, HBA 7, HBD 2, PSA 87.16, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3cccnc3c2)CC1
InChIKey: NVECQJGBKKFGEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): c1ccc(C2CC(c3ccccc3)n3nnnc3N2)cc1
InChIKey: CMSIXOYKMIKPOV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 277.33, ALogP 2.82, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC(C)CC1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: IZYVAELZXCDWDD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 336.24, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.93
Compound (SMILES): Ic1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Brc1cccc(C2CC(c3ccccc3I)n3nnnc3N2)c1
InChIKey: IOJXHZLDNWOTBN-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Fc1ccccc1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: VBCXHDSNTHQVAH-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Brc1cccc(C2CC(c3ccccc3Br)n3nnnc3N2)c1
InChIKey: RCAPLHGMKCGGHB-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Clc1ccccc1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Clc1ccccc1C1CC(c2cccc(I)c2)Nc2nnnn21
InChIKey: GVFSBTDBBVSQDV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.67, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Clc1cccc(C2CC(c3cccc(Br)c3)Nc3nnnn32)c1
InChIKey: DKVKDCDQQZZFEI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Brc1cccc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc(C2CC(c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Fc1ccc(I)cc1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: YXUJMGLHEUXMQW-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.11, ALogP 4.33, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): Clc1ccc(Br)cc1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Fc1c(Cl)cccc1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: OSNZJNICECYWHS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.66, ALogP 4.37, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Fc1ccc(F)c(C2CC(c3cccc(Br)c3)Nc3nnnn32)c1F
InChIKey: QEMTVNZVVIVARX-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.2, ALogP 4, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Fc1ccc(Br)c(Cl)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: UGMSOXCXNNZVMH-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 487.56, ALogP 5.14, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Fc1ccc(Cl)c(F)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: VMLOOJNSJORYHE-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.65, ALogP 4.51, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Fc1c(Cl)ccc(Cl)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: TUXPNPATTNWZRD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 443.11, ALogP 5.03, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Fc1ccc(Br)c(F)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: ZPGJYNVLLYBBAD-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.1, ALogP 4.62, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Fc1c(Br)ccc(Br)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: BUSIJPSELAPROC-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.01, ALogP 5.25, HBA 5, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Fc1c(Br)ccc(Cl)c1C1CC(c2cccc(Br)c2)Nc2nnnn21
InChIKey: UAFKRXLUMNEVRO-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.56, ALogP 5.14, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Fc1cc(Br)cc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc(C2CC(c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Ic1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 1239 nM (pChEMBL 5.909999847412109)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Ic1cccc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3ccccc3Br)n3nnnc3N2)c1
InChIKey: RCAPLHGMKCGGHB-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3ccccc3Br)n3nnnc3N2)c1
InChIKey: RCAPLHGMKCGGHB-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Clc1ccccc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Clc1ccccc1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: ASJUWXZPJDVCQZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.55, ALogP 5.09, HBA 5, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-n4cc(-c5cccnc5)cn4)c3)cc2)CC1
InChIKey: SUNRRXUOOBKXTB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.62, ALogP 4.63, HBA 6, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1-n1cc(-c2cccnc2)cn1
InChIKey: DQXHCIXMRVKNKN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 (unknown origin) assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 175.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 496.62, ALogP 3.6, HBA 7, HBD 2, PSA 86.52, QED 0.39
Compound (SMILES): CC(=O)n1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: GVIVEDRRSURQSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.13, ALogP 3.1, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccn(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: HWJKZTFJZDKDQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.77, ALogP 3.74, HBA 6, HBD 2, PSA 94.48, QED 0.7
Compound (SMILES): CCCCCNC(=O)n1ccc(C(=O)Nc2ccc(F)cc2Cl)n1
InChIKey: XTLNJWGEHVFGCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.8, ALogP 3.68, HBA 4, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): CCOC(=O)CCCCCNC(=O)n1ccc(C(=O)Nc2ccc(F)cc2Cl)n1
InChIKey: PUYPDYJSESZMDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.86, ALogP 3.61, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccn(C(=S)Nc2ccc3c(c2)OCO3)n1
InChIKey: FZOXUWDFFRYEEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.84, ALogP 3.9, HBA 6, HBD 2, PSA 77.41, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccn(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: CBMJZNLELPFGAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 447.8, ALogP 4.18, HBA 5, HBD 1, PSA 81.06, QED 0.61
Compound (SMILES): CCCCCCNC(=O)n1cc(C)c(C(=O)Nc2cccc3c2OC(F)(F)O3)n1
InChIKey: PGBHZIKDTIZWGA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.41, ALogP 3.9, HBA 6, HBD 2, PSA 94.48, QED 0.68
Compound (SMILES): CCCCCCNC(=O)n1nc(C(=O)Nc2ccc(F)cc2Cl)cc1C
InChIKey: IXEDRHGTLPBAAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.85, ALogP 4.37, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Clc1ccc(Br)cc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Clc1ccc(Br)cc1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Fc1ccc(Br)c(F)c1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ZPGJYNVLLYBBAD-QWHCGFSZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.1, ALogP 4.62, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Fc1ccc(Br)c(F)c1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ZPGJYNVLLYBBAD-OLZOCXBDSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 471.1, ALogP 4.62, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Fc1cc(Br)cc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to 350) (unknown origin) expressed in Escherichia coli by ITC analysis
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): O=C(CN(CC(=O)N1CCCc2ccccc21)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: PHFJQKYLHXLUSM-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 581.54, ALogP 5.78, HBA 5, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): CCN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: YRUXVFSWUXJJIF-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 609.6, ALogP 5.82, HBA 5, HBD 1, PSA 65.12, QED 0.28
Compound (SMILES): CC(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCNCC1
InChIKey: FCTFEUIEVFKITO-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.55, ALogP 5.01, HBA 6, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CN(CCN1CCCC1)C(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: HEERRBPBDDCWTG-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.6, ALogP 5.77, HBA 5, HBD 0, PSA 56.33, QED 0.28
Compound (SMILES): CN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIKey: VOLQSUMIJNBBND-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 655.62, ALogP 6.2, HBA 6, HBD 1, PSA 91.42, QED 0.26
Compound (SMILES): CCN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIKey: SLNJPFAYTQWYGR-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 669.65, ALogP 6.59, HBA 6, HBD 1, PSA 91.42, QED 0.23
Compound (SMILES): CC(C)N(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIKey: VPQGPCBNFHIVAK-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 683.68, ALogP 6.98, HBA 6, HBD 1, PSA 91.42, QED 0.22
Compound (SMILES): CN(C(=O)CN(CC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: BCXRGXAQZSSNBQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 681.66, ALogP 6.73, HBA 6, HBD 1, PSA 91.42, QED 0.27
Compound (SMILES): CN(C(=O)CN(CC(=O)NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: MYLGWNUYKQPPJB-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 667.63, ALogP 6.34, HBA 6, HBD 1, PSA 91.42, QED 0.29
Compound (SMILES): CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: YLERKPYXQJNREW-NDEPHWFRSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 681.66, ALogP 6.73, HBA 6, HBD 1, PSA 91.42, QED 0.26
Compound (SMILES): CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: YLERKPYXQJNREW-MUUNZHRXSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 681.66, ALogP 6.73, HBA 6, HBD 1, PSA 91.42, QED 0.26
Compound (SMILES): CN(C(=O)CN(CC(=O)NCC1CCCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: JXWLVAOZNSCIMR-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 695.69, ALogP 7.12, HBA 6, HBD 1, PSA 91.42, QED 0.24
Compound (SMILES): CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1.Cl
InChIKey: LEEQRWUADCNPQP-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 570.52, ALogP 4.71, HBA 6, HBD 2, PSA 77.15, QED 0.31
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccc(C#N)cc3)cs2)c1
InChIKey: KUZQESLETIJEPL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 323.45, ALogP 5.15, HBA 5, HBD 1, PSA 48.71, QED 0.67
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: GWWOCADZSSAAAB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 316.43, ALogP 5.41, HBA 4, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1
InChIKey: CAKLKIOECYYOOA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 332.88, ALogP 5.93, HBA 4, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c1
InChIKey: SIQIQTBQWBAGCH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 355.44, ALogP 4.71, HBA 6, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIKey: HIOOCTUIDBSHTK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.45, ALogP 5, HBA 6, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccs3)cs2)c1
InChIKey: SWQWDVFQCWRUJQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as iodide influx after 24 hrs by HS-YFP assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.46, ALogP 5.34, HBA 5, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): CSc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: BJUODCPZFXCTDO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 305.45, ALogP 4.73, HBA 6, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(-c2csc(Nc3cccc(SC)c3)n2)on1
InChIKey: XRKLRLHCOGLMLI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 361.45, ALogP 4.44, HBA 8, HBD 1, PSA 77.25, QED 0.51
Compound (SMILES): CSc1cccc(Nc2nc(-c3sc(-c4ccccc4)nc3C)cs2)c1
InChIKey: NALQHOZEWAYNMG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as iodide influx after 24 hrs by HS-YFP assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.58, ALogP 6.71, HBA 6, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): FC(F)(F)Sc1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1
InChIKey: ZPWCHHKZSOPTED-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 386.85, ALogP 6.82, HBA 4, HBD 1, PSA 24.92, QED 0.5
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIKey: ZAHZVYMQBNJSKW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as iodide influx after 24 hrs by HS-YFP assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.33, ALogP 6.58, HBA 4, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CSc1cccc(Nc2nc(-c3cc(Cl)cs3)cs2)c1
InChIKey: QFGARQUESWFYGH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in iodine influx measured after 30 mins incubation following rescue of F508del-CFTR by low temperature for 24 hrs by HS-YFP assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.91, ALogP 5.99, HBA 5, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nccs1.[Cl-]
InChIKey: ASPXOYBMPIGFKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.3, ALogP 0.88, HBA 5, HBD 2, PSA 78.46, QED 0.37
Compound (SMILES): O=C(C[n+]1cccc(/C=N/O)c1)Nc1nccs1.[Cl-]
InChIKey: CVRWOVQKNLVIOW-AWFSDRIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 263.3, ALogP 0.88, HBA 5, HBD 2, PSA 78.46, QED 0.37
Compound (SMILES): O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIKey: MNZKEJPLCAJEIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 78.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[Cl-]
InChIKey: QDNZROYTWXAQCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.43, ALogP 2.85, HBA 5, HBD 2, PSA 78.46, QED 0.32
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[I-]
InChIKey: QGIKMFPEPCPRRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 369.43, ALogP 2.55, HBA 6, HBD 2, PSA 87.69, QED 0.3
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-]
InChIKey: JYQSZUXCWOEWEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 349.39, ALogP 0.98, HBA 7, HBD 2, PSA 104.76, QED 0.25
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1.[Cl-]
InChIKey: OWNMDSSCIXEMTD-OYXUYBEVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 349.39, ALogP 0.98, HBA 7, HBD 2, PSA 104.76, QED 0.25
Compound (SMILES): CCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-]
InChIKey: XHRVSJYHWFSZGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.37, ALogP 1.05, HBA 7, HBD 2, PSA 104.76, QED 0.27
Compound (SMILES): CCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1.[Cl-]
InChIKey: HMHNESWWGINLIG-AWXXIEIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 335.37, ALogP 1.05, HBA 7, HBD 2, PSA 104.76, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ncc[nH]1)c1ccccc1-c1ccccc1
InChIKey: PCDMCECXKAELMI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to recombinant human orexin-2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 407.47, ALogP 4.61, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NHPQGZOBHSVTAQ-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant orexin-1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of orexin-A-induced Ca2+ flux preincubated for 120 mins followed by orexin-A induction measured every 1 sec by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: VDPZWYVAUUMDAS-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at orexin-2 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 424.54, ALogP 5.72, HBA 4, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](COc3ccc(F)cc3)C2)c(-c2ccccc2)s1
InChIKey: XDICDRGPXZPGOR-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at orexin-2 receptor (unknown origin)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.51, ALogP 5.19, HBA 4, HBD 0, PSA 42.43, QED 0.58