lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccccn2)cc1
InChIKey: PKSXOCOZNLQZBW-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.38, ALogP 3.23, HBA 4, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCNC2CCCCC2)cc1
InChIKey: QJGMTHLUFPOPPA-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 3719 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.45, ALogP 3.52, HBA 4, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCO3)cc2)S1
InChIKey: CEQLENGIFIFQNR-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.41, ALogP 3.35, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)cc1OC
InChIKey: HKMMZKDOAJRAAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 530.62, ALogP 5.69, HBA 6, HBD 2, PSA 117.88, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3F)ccc2CCC(=O)O)c1
InChIKey: DAPQMHVIKFLWDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin-B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): Cc1cccc(C)c1-c1cccc(SCCN(C)C)c1
InChIKey: OYVDUQWNJIYTLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 285.46, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccc3)ncc1CC2
InChIKey: XZZOVHIAPZXMHM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 1.69, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(N)ncc1CC2
InChIKey: XOSBKKVDFISERP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.26, ALogP -0.34, HBA 6, HBD 2, PSA 112.71, QED 0.71
Compound (SMILES): COc1cccc(CNc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: OSWILUKXEWYOHP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 364.41, ALogP 1.7, HBA 7, HBD 2, PSA 107.95, QED 0.71
Compound (SMILES): COc1ccc(CNc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: HWFOUEQKCWVCBH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 364.41, ALogP 1.7, HBA 7, HBD 2, PSA 107.95, QED 0.71
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccc(Br)cc3)ncc1CC2
InChIKey: TVSSLJHFDCVIRP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.28, ALogP 2.45, HBA 6, HBD 2, PSA 98.72, QED 0.68
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC(F)(F)F)CC1
InChIKey: PMHTVAJQFYOXGH-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 522.48, ALogP 2.55, HBA 6, HBD 2, PSA 129.14, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: POVKKEIVZPMORZ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.54, ALogP 2.4, HBA 6, HBD 2, PSA 129.14, QED 0.59
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCCCC(F)(F)F)CC1
InChIKey: OBULHRRJFXTYED-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 550.53, ALogP 3.34, HBA 6, HBD 2, PSA 129.14, QED 0.43
Compound (SMILES): C#CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: KQEZLOLRQSXCBI-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.53, ALogP 2.02, HBA 6, HBD 2, PSA 129.14, QED 0.4
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VOVULKIAKMTKND-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 594.71, ALogP 2.72, HBA 8, HBD 3, PSA 158.4, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: SFHLUEHLUTYHKL-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 608.74, ALogP 3.11, HBA 8, HBD 3, PSA 158.4, QED 0.31
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VDLIOACOELNCLM-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 622.77, ALogP 3.5, HBA 8, HBD 3, PSA 158.4, QED 0.28
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(NC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: ONQHMEYJZIJCNS-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 608.74, ALogP 2.98, HBA 8, HBD 3, PSA 144.41, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(NC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MZLJXULZAOXNKZ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 622.77, ALogP 3.37, HBA 8, HBD 3, PSA 144.41, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: HPVZAXWZXZFQNI-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 622.77, ALogP 3.32, HBA 8, HBD 2, PSA 135.62, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BPBAHOWWDVNYKR-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.79, ALogP 3.71, HBA 8, HBD 2, PSA 135.62, QED 0.32
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: DVBHMUHPJYRYFE-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 648.8, ALogP 3.86, HBA 8, HBD 2, PSA 135.62, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BGFYKMHCOQHUCD-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 662.83, ALogP 4.25, HBA 8, HBD 2, PSA 135.62, QED 0.3
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GTDLVZKVJAJGRX-HKBQPEDESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 676.86, ALogP 4.64, HBA 8, HBD 2, PSA 135.62, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCOCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: YXVWQYGUIXGKHA-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 678.83, ALogP 3.48, HBA 9, HBD 2, PSA 144.85, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CO)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GZVSWSQWPBCMPY-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 581.67, ALogP 2.22, HBA 8, HBD 3, PSA 152.61, QED 0.38
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CO)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: DHPUDFFYGVXJKK-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 623.75, ALogP 3.39, HBA 8, HBD 3, PSA 152.61, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COCCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: KTNZQDFPUIULHZ-PMERELPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 665.83, ALogP 4.83, HBA 8, HBD 2, PSA 141.61, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(N)=O)cc(-c3ccccc3)n2)CC1
InChIKey: RDTKCAPVFLBVCJ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.62, ALogP 2.28, HBA 7, HBD 3, PSA 172.23, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NC)cc(-c3ccccc3)n2)CC1
InChIKey: JKBZXSVPVVRKMZ-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 567.64, ALogP 2.54, HBA 7, HBD 3, PSA 158.24, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NCC)cc(-c3ccccc3)n2)CC1
InChIKey: WHWBYRFHPCDINM-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 581.67, ALogP 2.93, HBA 7, HBD 3, PSA 158.24, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NCCC)cc(-c3ccccc3)n2)CC1
InChIKey: OSUIDTZJTHLYLW-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 595.7, ALogP 3.32, HBA 7, HBD 3, PSA 158.24, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: GRHQOGNGMHSFLC-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 581.67, ALogP 2.88, HBA 7, HBD 2, PSA 149.45, QED 0.36
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CC)cc(-c3ccccc3)n2)CC1
InChIKey: DDCNJJWPMKDEME-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 595.7, ALogP 3.27, HBA 7, HBD 2, PSA 149.45, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCC)cc(-c3ccccc3)n2)CC1
InChIKey: UDCPRUSAEPQIGG-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 623.75, ALogP 4.05, HBA 7, HBD 2, PSA 149.45, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: KLSXCWFPQDFOIO-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 611.7, ALogP 2.56, HBA 8, HBD 3, PSA 167.47, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NCCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: PXQFKAHDDLFGEH-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 625.72, ALogP 2.95, HBA 8, HBD 3, PSA 167.47, QED 0.24
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)NC3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: CGPOZNBLJYDEKC-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 637.73, ALogP 3.09, HBA 8, HBD 3, PSA 167.47, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: SLXAACDNUYCYPL-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 639.75, ALogP 3.29, HBA 8, HBD 2, PSA 158.68, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)CCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: CJHQIOWSDCNLPN-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 652.79, ALogP 3.21, HBA 8, HBD 2, PSA 152.69, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N(C)C3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: RAOFKNNXPSVYPH-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 664.8, ALogP 3.35, HBA 8, HBD 2, PSA 152.69, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZAESEHLYCDIBTC-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 621.73, ALogP 3.81, HBA 7, HBD 2, PSA 149.45, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: NAIRXYAKXNXUBM-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 623.71, ALogP 2.66, HBA 8, HBD 2, PSA 158.68, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC(OC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: JPLLYXJQZYZORQ-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 651.76, ALogP 3.43, HBA 8, HBD 2, PSA 158.68, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCC(N(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: CQMFBEMJBKQMGN-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 664.8, ALogP 3.35, HBA 8, HBD 2, PSA 152.69, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: JLFYFKSZKDBIRY-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 636.75, ALogP 2.57, HBA 8, HBD 2, PSA 152.69, QED 0.33
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: RKGPWMOFSGLAJD-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 664.76, ALogP 2.49, HBA 8, HBD 2, PSA 169.76, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: IZCCBFBGIRJODV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 415.37, ALogP 5.02, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc(Cl)ccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: UTYPLENILVWYIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 449.82, ALogP 5.68, HBA 5, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc(C)ccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: DETOZEPLBMGISC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.4, ALogP 5.33, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Cl)cc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: LWJULWMZZHPNGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 449.82, ALogP 5.68, HBA 5, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): Cc1cc(/C=N\NC(=O)Nc2ccccc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: OTJUXPIAEJWXIP-FMCGGJTJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 420.43, ALogP 3.65, HBA 5, HBD 4, PSA 133.02, QED 0.36
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(C(=O)O)c5)(C4)C2)C3)cc1
InChIKey: YMTISLCQXGXNOZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 37460 nM (pChEMBL 4.429999828338623)
Descriptors: MW 389.5, ALogP 5.17, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc(CN(CC[C@@H](c2ccccc2)c2ccco2)C(=O)c2ccoc2)cc1
InChIKey: KKPUZWPGDJLPSY-DEOSSOPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.49, ALogP 5.75, HBA 4, HBD 0, PSA 55.82, QED 0.35
Compound (SMILES): O=C(CCCCC(=O)N/N=C/c1ccc(O)cc1O)N/N=C/c1ccc(O)cc1O
InChIKey: VTFWQVMCGXXZDV-XHQRYOPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.42, ALogP 1.67, HBA 8, HBD 6, PSA 163.84, QED 0.21
Compound (SMILES): OCc1ccc(Cn2ccnc2)cc1
InChIKey: FSLVBXCLXDGFRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Nc1ccc(Cn2ccnc2)cc1
InChIKey: DGHAOTHIDTUSJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 173.22, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): Fc1cccc(Cn2ccnc2)c1
InChIKey: CJNXVRZKOSWWND-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1cccc(Cn2ccnc2)c1
InChIKey: DARGVYVMURXBSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Brc1cccc(Cn2ccnc2)c1
InChIKey: BGYZLOIBJCHCTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): OCc1cccc(Cn2ccnc2)c1
InChIKey: TXQZIKDWFOLTSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Nc1cccc(Cn2ccnc2)c1
InChIKey: HOZXQBSHRUITCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 173.22, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccccc1
InChIKey: FEWHBUJYQHXFMV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 244.29, ALogP 2.04, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): N=C(N)c1cc2c(OC(CNC(=O)Oc3ccccc3)c3ccccc3)cccc2s1
InChIKey: NJJGNTZNFLYOMP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.52, ALogP 5.09, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): N=C(N)c1cc2c(OC(CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: YDLRKIGZKOOXGX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 430.53, ALogP 5.13, HBA 4, HBD 4, PSA 100.23, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(CO)c3ccccc3)cccc2s1
InChIKey: TYQUIMNJDNFTJV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.39, ALogP 3.3, HBA 4, HBD 3, PSA 79.33, QED 0.5
Compound (SMILES): CNC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: IPIVVFVBOCKVJN-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 369.45, ALogP 3.66, HBA 5, HBD 3, PSA 97.43, QED 0.46
Compound (SMILES): CCNC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: PCIBKAPYDVLZRH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.47, ALogP 4.05, HBA 5, HBD 3, PSA 97.43, QED 0.42
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCN2CCCCC2)cc1
InChIKey: YIPJBTVOBPUUFY-QINSGFPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 332.43, ALogP 3.08, HBA 4, HBD 1, PSA 62.13, QED 0.84
Compound (SMILES): Cc1ncsc1CCOc1ccc(/C=C2\SC(O)=NC2=O)cc1
InChIKey: SZKPQCDUXBTZPO-ZSOIEALJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.43, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCN2CCS(=O)(=O)CC2)cc1
InChIKey: MTHLYVCSILZKES-QINSGFPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 396.49, ALogP 1.71, HBA 6, HBD 1, PSA 96.27, QED 0.58
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2cccs2)cc1
InChIKey: FFUTYNZFLJJPSP-JYRVWZFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.39, ALogP 3.86, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccsc2)cc1
InChIKey: QNSBCJKJXXEGTE-QPEQYQDCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 317.39, ALogP 3.86, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCC2)cc1
InChIKey: OYDSWYHIASBZHM-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 317.41, ALogP 4.17, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3c(F)cccc3F)ccc2CCC(=O)O)c1
InChIKey: YQXPHUWJIAKOMU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)c(F)c3)ccc2CCC(=O)O)c1
InChIKey: AETRTPVWFFIQJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: XQYOJCNMIBBAEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(CNc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: ZUSSYTUFZXQWGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.44, ALogP 1.65, HBA 7, HBD 3, PSA 127.82, QED 0.61
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccc(S(C)(=O)=O)cc3)ncc1CC2
InChIKey: RBAODIAUJYQMMC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.48, ALogP 1.09, HBA 8, HBD 2, PSA 132.86, QED 0.64
Compound (SMILES): CN1CCN(c2cccc(CNc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: HOJYIPVBRINFGF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2136 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.53, ALogP 1.44, HBA 8, HBD 2, PSA 105.2, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(CNc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: ZSLYROBAKCGLGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.53, ALogP 1.44, HBA 8, HBD 2, PSA 105.2, QED 0.63
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OC2CCCC2)CC1
InChIKey: KZIQWYAGHMPUFQ-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.58, ALogP 2.94, HBA 6, HBD 2, PSA 129.14, QED 0.56
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OC2CCCCC2)CC1
InChIKey: ZSMDUIAZQCUKBJ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.6, ALogP 3.33, HBA 6, HBD 2, PSA 129.14, QED 0.54
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC2CCC2)CC1
InChIKey: OCSBJSNLDROCGE-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.58, ALogP 2.79, HBA 6, HBD 2, PSA 129.14, QED 0.53
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CC3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: VPNRFNXGBHPYEB-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 606.76, ALogP 5.31, HBA 6, HBD 2, PSA 129.14, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCO)cc(-c3ccccc3)n2)CC1
InChIKey: AMUKYTROGRJGRA-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 568.67, ALogP 3.11, HBA 7, HBD 3, PSA 149.37, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: DALIHPSDSJCUCB-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 582.7, ALogP 3.5, HBA 7, HBD 3, PSA 149.37, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: WUEHFDWSPAATLT-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 596.73, ALogP 3.89, HBA 7, HBD 3, PSA 149.37, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: RQAFRAURYVRUSW-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 582.7, ALogP 3.76, HBA 7, HBD 2, PSA 138.37, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: GPKUIOCIRFBKST-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 596.73, ALogP 4.15, HBA 7, HBD 2, PSA 138.37, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCNCC(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: HVZWRGSBUYVSSQ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 623.79, ALogP 4.36, HBA 7, HBD 3, PSA 141.17, QED 0.22
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: WNYWKOICOFIXBE-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 595.74, ALogP 3.68, HBA 7, HBD 2, PSA 132.38, QED 0.3
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCN(CC)CC)cc(-c3ccccc3)n2)CC1
InChIKey: DQZCBQNACFOUEL-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 623.79, ALogP 4.46, HBA 7, HBD 2, PSA 132.38, QED 0.25
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCCCN(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: BXYWVTRIIHJFGU-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 609.77, ALogP 4.07, HBA 7, HBD 2, PSA 132.38, QED 0.27
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCC(=O)N(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: SIQJDUMTBGBKHP-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 609.72, ALogP 3.2, HBA 7, HBD 2, PSA 149.45, QED 0.31
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCC(=O)N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: KLMWLTBMVOSCAC-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 651.76, ALogP 2.97, HBA 8, HBD 2, PSA 158.68, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCNCC1
InChIKey: UZHNMBFNRRQWIA-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5680 nM (pChEMBL 5.245999813079834)
Descriptors: MW 452.56, ALogP 2.4, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): CCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: DIIRZJJQHDDARZ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.64, ALogP 3.52, HBA 6, HBD 1, PSA 91.84, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: OPUUVRSYPIIQGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.38, ALogP 5.63, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccnc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: AIEJSVFKEAMEDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 416.36, ALogP 4.42, HBA 6, HBD 2, PSA 93.21, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cccc(Nc3ccnc(C(F)(F)F)c3)c2)cc1
InChIKey: YEKHVXWOOFZKJV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 415.37, ALogP 5.02, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1
InChIKey: GKLPPVHSFIVRLC-IZLXSDGUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 506.56, ALogP 4.83, HBA 6, HBD 1, PSA 96.8, QED 0.21
Compound (SMILES): O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccco1
InChIKey: VJDJKGFSWOCZNX-QQYUXEJHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 452.47, ALogP 5.09, HBA 6, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: CZIRSEVSHBGBIZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 412.47, ALogP 2.52, HBA 8, HBD 2, PSA 112.23, QED 0.36
Compound (SMILES): O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
InChIKey: QXNYWQVYZYCACA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.61, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(C#N)cc1
InChIKey: JXQFVDJVIUDSGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 269.3, ALogP 1.91, HBA 5, HBD 0, PSA 67.91, QED 0.78
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(F)cc1
InChIKey: KCKQURXFSZDYFU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 262.28, ALogP 2.18, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(Cl)cc1
InChIKey: URMQPTBWBWXGKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 278.74, ALogP 2.69, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(Br)cc1
InChIKey: XHCBLGDBHDZHFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.19, ALogP 2.8, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(OC)cc1
InChIKey: ZIPSERAQZAUHBX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 274.32, ALogP 2.05, HBA 5, HBD 0, PSA 53.35, QED 0.76
Compound (SMILES): OCCCc1cncn1Cc1ccccc1
InChIKey: TZVJUMCHCPZGTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 216.28, ALogP 1.86, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCCO)cc1
InChIKey: ACOYOVQVLSTOMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.29, ALogP 1.73, HBA 4, HBD 1, PSA 61.84, QED 0.87
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: OGMFURJUWYVEFV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.52, ALogP 5.55, HBA 5, HBD 3, PSA 97.43, QED 0.26
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)NCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: LYTDWOOGBXMQGQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.54, ALogP 5.23, HBA 5, HBD 3, PSA 97.43, QED 0.26
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3F)c3ccccc3)cccc2s1
InChIKey: JBMZFGZQZPOAGJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3cccc(F)c3)c3ccccc3)cccc2s1
InChIKey: NRJUHSKIBKTANM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25