lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: ZJFPKMFIZHDLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 434.97, ALogP 5.28, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: AIIBCWUCPICMSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.97, ALogP 5.13, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2ccc(F)cc2)CC1
InChIKey: ZLDLDYKHCCSNNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.51, ALogP 4.61, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: ZSCRFGSBZVTGPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.98, ALogP 5.67, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(N)cc2)CC1
InChIKey: ZVHKXSJDZHWOSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.58, ALogP 3.21, HBA 5, HBD 2, PSA 84.66, QED 0.64
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccnc2)CC1
InChIKey: QYOXIJBAXSXVOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.55, ALogP 3.03, HBA 5, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)NC2CCN(CCOc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: CRTKVWSVBKHSCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.59, ALogP 3.76, HBA 5, HBD 2, PSA 84.66, QED 0.51
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccnc1
InChIKey: FKPVJOSGKQVIBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.57, ALogP 3.57, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CC(C)c1ccccc1OCCN1CC2CC1CN2S(=O)(=O)c1cccc(Cl)c1
InChIKey: NUCXFGWUJCRUEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.99, ALogP 3.99, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CC2CC1CN2S(=O)(=O)c1ccc(F)cc1
InChIKey: MOWLPIPOLBNITA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.53, ALogP 3.48, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CC2CC1CN2CCOc1ccccc1-c1ccccc1
InChIKey: LJMMLMKKDZNCGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.01, ALogP 4.53, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC2CC1CN2CCOc1ccccc1-c1ccccc1
InChIKey: GNRQGAXDLKEVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 452.55, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): O=C(CS)NCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: AGMWPLZWOLMPIA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.37, ALogP 0.99, HBA 4, HBD 4, PSA 86.88, QED 0.47
Compound (SMILES): O=C(CS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: GCBLGUDWMHXFIP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.39, ALogP 1.38, HBA 4, HBD 4, PSA 86.88, QED 0.46
Compound (SMILES): O=C(CS)NCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: BTXGOTSACAACQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.42, ALogP 1.77, HBA 4, HBD 4, PSA 86.88, QED 0.43
Compound (SMILES): O=C(CCS)NCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: MLKADKZXVNHJLE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 1.38, HBA 4, HBD 4, PSA 86.88, QED 0.46
Compound (SMILES): O=C(CCS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JMDVNTVQHPLYAN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 1.77, HBA 4, HBD 4, PSA 86.88, QED 0.43
Compound (SMILES): O=C(CCS)NCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: KAQOKEYNQNIRSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.16, HBA 4, HBD 4, PSA 86.88, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: HTZQTRGRGUVZBJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.45, ALogP 3.45, HBA 4, HBD 2, PSA 46.92, QED 0.57
Compound (SMILES): CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: SRSXMZWHWKHNQD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.48, ALogP 3.93, HBA 4, HBD 2, PSA 46.92, QED 0.53
Compound (SMILES): CCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: YMIJMMNXCTXJTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.32, HBA 4, HBD 2, PSA 46.92, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: YTRJFDITQSAHOF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 363.5, ALogP 4.49, HBA 4, HBD 2, PSA 46.92, QED 0.51
Compound (SMILES): CCCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: XGEPKLFFLVOHJL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.71, HBA 4, HBD 2, PSA 46.92, QED 0.44
Compound (SMILES): CCC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: VJBFEFAXCVKENK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.88, HBA 4, HBD 2, PSA 46.92, QED 0.46
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1Cc1ccccc1
InChIKey: ZHSKZNLAZPQWCB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 4.96, HBA 4, HBD 2, PSA 46.92, QED 0.37
Compound (SMILES): O=C(O)Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: KDSZJUGHUQDOGC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.46, ALogP 2.99, HBA 5, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): O=C(O)CCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: CVDREBBFPXFEOX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.48, ALogP 3.38, HBA 5, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)CCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIKey: GUKWYUINVSHUKE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 3, PSA 84.22, QED 0.37
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCO
InChIKey: JKXHJBGAFQJBFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.47, ALogP 2.9, HBA 5, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCO
InChIKey: DGHLFKIEZHPVMZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.5, ALogP 3.29, HBA 5, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)nn1CCCCO
InChIKey: RQNKLRPNWLIDAS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.53, ALogP 3.68, HBA 5, HBD 3, PSA 67.15, QED 0.38
Compound (SMILES): Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: RMWSMHPVQXEKJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.45, ALogP 3.45, HBA 4, HBD 2, PSA 46.92, QED 0.57
Compound (SMILES): CCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: WSSRALONCYSRPW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.93, HBA 4, HBD 2, PSA 46.92, QED 0.53
Compound (SMILES): CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: KCTOBOWAOBJFHZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.32, HBA 4, HBD 2, PSA 46.92, QED 0.49
Compound (SMILES): CC(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: GMXVUACKHBTUKY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.49, HBA 4, HBD 2, PSA 46.92, QED 0.51
Compound (SMILES): CCCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: PCVSVWPUTCWLOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.71, HBA 4, HBD 2, PSA 46.92, QED 0.44
Compound (SMILES): CCC(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: YDNNCSNBOCLZJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.88, HBA 4, HBD 2, PSA 46.92, QED 0.46
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIKey: IKTDYTREOGIROG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 4.96, HBA 4, HBD 2, PSA 46.92, QED 0.37
Compound (SMILES): O=C(O)Cn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: JTTSWLMVDZLXNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 2.99, HBA 5, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): O=C(O)CCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: FHLXJPRIWLJGKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.48, ALogP 3.38, HBA 5, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1
InChIKey: WXMZYYVZJWORTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 3, PSA 84.22, QED 0.37
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCO)n1
InChIKey: BHVIVHIEOLYOAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.47, ALogP 2.9, HBA 5, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCO)n1
InChIKey: NWWXWOFPOPUGQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.5, ALogP 3.29, HBA 5, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(CCCCO)n1
InChIKey: SIVQAJFJGFUWAB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.53, ALogP 3.68, HBA 5, HBD 3, PSA 67.15, QED 0.38
Compound (SMILES): Cc1c(-c2ccc(F)cc2)n[nH]c1C(=O)NCCCCCCS
InChIKey: DRAMEUVFOPSOOH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.45, ALogP 3.74, HBA 3, HBD 3, PSA 57.78, QED 0.51
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nn(C)c1C(=O)NCCCCCCS
InChIKey: NHUFAYVAFQCMFU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.75, HBA 4, HBD 2, PSA 46.92, QED 0.56
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nn(CCCO)c1C(=O)NCCCCCCS
InChIKey: LADSMGGSUKVIGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.53, ALogP 3.6, HBA 5, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): O=C(NCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: FXSQBAAACUEGKA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 266.3, ALogP 2.14, HBA 4, HBD 2, PSA 55.13, QED 0.83
Compound (SMILES): O=C(NCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: KZNCYXWWYSUWLR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.32, ALogP 2.53, HBA 4, HBD 2, PSA 55.13, QED 0.65
Compound (SMILES): O=C(NCCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: PONOJYFIWWPXHU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 294.35, ALogP 2.92, HBA 4, HBD 2, PSA 55.13, QED 0.64
Compound (SMILES): O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: CQHNLYLVORHWDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.38, ALogP 3.31, HBA 4, HBD 2, PSA 55.13, QED 0.61
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)on1
InChIKey: PBXSHTDPCBWYPE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.41, ALogP 3.7, HBA 4, HBD 2, PSA 55.13, QED 0.58
Compound (SMILES): O=C(NCCCCCS)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JJQXAKNXYRYBNF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.39, ALogP 3.05, HBA 3, HBD 3, PSA 57.78, QED 0.54
Compound (SMILES): CC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIKey: GFEBTUQSIHJLIH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: GJBKBHBYRPQQFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JCEMICPRKZFLLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 587.68, ALogP 5.08, HBA 9, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NYVLCULBBGEPQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 601.71, ALogP 5.38, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PKSQIHFZQJKHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.64, ALogP 3.97, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JIGMYAOWLPJYDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 551.65, ALogP 4.29, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sccc2CC1
InChIKey: QXENIDYJYZUXDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CCc2ccccc2Cc2sccc2CC1
InChIKey: KOZDJSANCQUJOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2ccsc2CC1
InChIKey: XSPGVWRPBIUSAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)N1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: ZBPNGKUYZAIANH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned D2 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.5, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCc2ccccc2Cc2sc3ccccc3c2CC1
InChIKey: SITQSHZFILPALT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned D3 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 307.46, ALogP 4.52, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 303.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: HWYGNESKQHUAQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.61, ALogP 4.02, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: KDHUBWDTIWMZCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.64, ALogP 4.11, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): CN(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: VIVMNDCFIZHJAT-ZKKXHLJNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR expressed in Escherichia coli BL21 incubated for 1 hr
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 471.92, ALogP 4.35, HBA 7, HBD 2, PSA 88.61, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain-1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: ZVYCZICBBIUVHC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant human His-tagged EP300 expressed in bacterial expression system by isothermal titration calorimetry
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.55, ALogP 4.43, HBA 6, HBD 0, PSA 56.32, QED 0.43
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Binding affinity to BRPF3 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 isoform 1 co-expressed with H3 histone family 3A in HEK293 cells preincubated for 18 hrs followed by addition of nano-BRET furimazine as substrate measured within 5 mins by nanoBRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIKey: QHZBBYLAKDGXAM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Competitive inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 30 uM ATP
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.33, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12
InChIKey: YIYLMDVRSNXYOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.59, ALogP 5.43, HBA 4, HBD 2, PSA 60.49, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVBGVSFZIBQZKG-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(-c3cnc(-c4cccnc4)s3)n[nH]c2[nH]1
InChIKey: GPTXKTBHBIQZEL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 371.43, ALogP 4.1, HBA 5, HBD 2, PSA 87.32, QED 0.5
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]nc(-c3cnc(-c4cccnc4)s3)c12
InChIKey: WLVDKGGIDBZCCK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3248 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.35, ALogP 2.75, HBA 5, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): O=c1ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c2[nH]1
InChIKey: JCIZDZAGSUATFA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.33, ALogP 2.44, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed on CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
InChIKey: ZXZQKHBNVGUISZ-OQLLNIDSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: PYIBVOVUEMIVFG-CXUHLZMHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 290.34, ALogP 2.1, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: YLZCXFNEZYMLLJ-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1
InChIKey: PMWKACHIQCGHSD-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 310.76, ALogP 2.44, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RYYKDXCWLZFTCU-HYARGMPZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 366.44, ALogP 3.66, HBA 4, HBD 1, PSA 81.75, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: ZBUILKZAUXTOSA-REZTVBANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 345.21, ALogP 3.1, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1
InChIKey: AAUFHLHZUYBELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 278.33, ALogP 1.65, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIKey: QKZSRLOSFYYOGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.12, ALogP 3.18, HBA 4, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: DJMASVGBPFTKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 292.36, ALogP 1.96, HBA 4, HBD 3, PSA 92.42, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIKey: WYGRGDRZBZTNBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 357.23, ALogP 2.41, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YTMZVBZYPIINAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 276.36, ALogP 2.25, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XOGDITZCAXDMCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 368.46, ALogP 3.53, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
InChIKey: LQYZOJLODAHKHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 347.22, ALogP 2.96, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CN(C)c1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LTKHAOIYRFOKFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 305.4, ALogP 2.01, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: AEIVDBATQVVQFS-RCCKNPSSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 353.42, ALogP 3.26, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): Cc1ccccc1-c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1
InChIKey: KZOLDOJCWPFTDL-PXLXIMEGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 367.45, ALogP 3.57, HBA 4, HBD 3, PSA 90.79, QED 0.27
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccn2)cc1)NO
InChIKey: JIUXQGFMZKHYME-KGENOOAVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccnc2)cc1)NO
InChIKey: SOSXJHXYTVYMTE-FYJGNVAPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccncc2)cc1)NO
InChIKey: DZJZQNLBLZSWDQ-KGENOOAVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cncnc2)cc1)NO
InChIKey: IMLRCIJPRAFHAV-UFFVCSGVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 355.4, ALogP 2.05, HBA 6, HBD 3, PSA 116.57, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccs2)cc1)NO
InChIKey: MSBSKEZZBZJPHP-CPNJWEJPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 359.45, ALogP 3.32, HBA 5, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1
InChIKey: QCPBJKRCLFMXLT-LICLKQGHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.25, ALogP 2.36, HBA 5, HBD 3, PSA 100.02, QED 0.26
Compound (SMILES): COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO
InChIKey: BLFYTNNCLMBCJO-LICLKQGHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 353.38, ALogP 1.32, HBA 7, HBD 4, PSA 129.48, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: BRWRMTIGOLBNCP-CJLVFECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.45, ALogP 3.65, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: JFEZCHSJOLHFSK-XSFVSMFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.4, ALogP 2.87, HBA 4, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F
InChIKey: JAGKQDVFEZAXDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: HAFRNJXLJDDRRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: JDOORKUZGBSKNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: KPSNSIQILVDOIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: XPJXJBMDXCUVRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIKey: AEXZCDSGHARLRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIKey: AWMOAZTUTVLRFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.76, ALogP 2.68, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIKey: HEMLKQMQAFHMID-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FEEPYZGZJFLONU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: MOSTYHKYQCUWGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.35, ALogP 1.72, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
InChIKey: QTGYNOVFUHWAHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)O1
InChIKey: NGJPMPYTTZGOQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.72, ALogP 1.85, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: GOGAOWVWSWUKHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)C=C(C)OS2(=O)=O)c1
InChIKey: HZWYPJUCFNEDNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.32, ALogP 0.89, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Br)cc2)=NS(=O)(=O)O1
InChIKey: OXPGWGBPMSFWIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 360.19, ALogP 2.23, HBA 5, HBD 0, PSA 82.03, QED 0.77
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: AYFURZQJXAYOBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2482 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45