lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)N(C)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: WMYGSHNEJKIIII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.26, ALogP 3.21, HBA 3, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): CCCCN(C)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: DKMAKSQIPLLSSP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.26, ALogP 3.21, HBA 3, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): N#Cc1cnc(N2CCCCC2)cc1C(F)(F)F
InChIKey: PYMUVKDQQYJFHK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 255.24, ALogP 2.96, HBA 3, HBD 0, PSA 39.92, QED 0.77
Compound (SMILES): CC1CCN(c2cc(C(F)(F)F)c(C#N)cn2)CC1
InChIKey: WGYGGXYUJRCLRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 269.27, ALogP 3.21, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): N#Cc1cnc(N2CCC3CCCCC3C2)cc1C(F)(F)F
InChIKey: DPRMFMVTJYKESY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.33, ALogP 3.99, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): CC(c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: WSOLZTILLRNJPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.3, ALogP 4.17, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)cn1
InChIKey: WSOLZTILLRNJPH-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.3, ALogP 4.17, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZAAVDSHTZRRHIN-MZYLBHOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: UDIQMHOHOCRKGM-CTNGQTDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.03, ALogP 2.41, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQDQWKMHQLOKBQ-CTNGQTDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.05, ALogP 2.65, HBA 6, HBD 1, PSA 90.39, QED 0.64
Compound (SMILES): CC[C@@H]1C[C@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-AQNXPRMDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@@H](OC)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVESOBXGFYHSSH-VAMGGRTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 504.05, ALogP 2.03, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CC[C@@H]1C[C@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-QRVBRYPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](O)C[C@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VIYNQEBUNVSDPK-GUDVDZBRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 490.02, ALogP 1.38, HBA 7, HBD 2, PSA 110.62, QED 0.59
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: OMDLVUGUASZVGG-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 612.14, ALogP 4.96, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): C[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAMNDFFLOPYHJZ-WIYYLYMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZCMGTZILVEQAQ-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 542.14, ALogP 3.97, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC1(C)NC(C)(C)c2cc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
InChIKey: NSHCGAYCUQOOPS-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 1.25, HBA 10, HBD 5, PSA 137.58, QED 0.41
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SMIMGTZNUUPWTH-ACIOBRDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 556.13, ALogP 2.69, HBA 7, HBD 2, PSA 110.62, QED 0.53
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1
InChIKey: YQDOORANLOODTR-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 0.16, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BTCOCIJZIJLOOZ-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.15, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)CC2([C@H]3C[C@@H](O)C[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FVMSLFYQMWOIFN-OEMFJLHTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 554.15, ALogP 2.72, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: WILCPLUIPOFNDM-VKUKUQHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 598.75, ALogP 3.14, HBA 11, HBD 6, PSA 174.88, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc(C(C)(C)C)c1O
InChIKey: GCZXLSYFHULECQ-HYHFPRINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 618.74, ALogP 3.45, HBA 11, HBD 6, PSA 174.88, QED 0.17
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12
InChIKey: CTEHMRUJZDTSPT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.39, ALogP 2.98, HBA 5, HBD 2, PSA 54.25, QED 0.45
Compound (SMILES): Cc1cnc2c(NCCN)nc3ccsc3n12
InChIKey: NSSAAAYFAVFGIU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 247.33, ALogP 1.62, HBA 6, HBD 2, PSA 68.24, QED 0.74
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccccc4)sc3n12
InChIKey: AAFMUTYTWRBOGE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.43, ALogP 3.29, HBA 6, HBD 2, PSA 68.24, QED 0.6
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4nccs4)sc3n12
InChIKey: MPOVOQADOQCZTR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 330.44, ALogP 2.75, HBA 8, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccoc4)sc3n12
InChIKey: VKGBHSPPHIPQGF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 313.39, ALogP 2.88, HBA 7, HBD 2, PSA 81.38, QED 0.61
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(C4=NCN=C4)sc3n12
InChIKey: BGHHNYSARDRFMM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.39, ALogP 1.45, HBA 8, HBD 2, PSA 92.96, QED 0.76
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccc[nH]4)sc3n12
InChIKey: DDOFIMMBCNWUIK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.4, ALogP 2.62, HBA 6, HBD 3, PSA 84.03, QED 0.54
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4cn[nH]c4)sc3n12
InChIKey: WODLEUPOAYNPRS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.39, ALogP 2.01, HBA 7, HBD 3, PSA 96.92, QED 0.54
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccccn4)sc3n12
InChIKey: ZHGOPVNOSIOFRT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 324.41, ALogP 2.69, HBA 7, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4cccnc4)sc3n12
InChIKey: QRMPHRQKRHURFB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.41, ALogP 2.69, HBA 7, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccncc4)sc3n12
InChIKey: WGAHFQXOZMANNK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 324.41, ALogP 2.69, HBA 7, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc2nc(NCCN)c3ncc(C)n3c2s1
InChIKey: RLCPBKCEKJBRTQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.45, ALogP 3.3, HBA 7, HBD 2, PSA 77.47, QED 0.58
Compound (SMILES): COc1cccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)c1
InChIKey: HWIDIXYYYBFSPD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.45, ALogP 3.3, HBA 7, HBD 2, PSA 77.47, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)cc1
InChIKey: HSNDPVGLJSNMLF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.45, ALogP 3.3, HBA 7, HBD 2, PSA 77.47, QED 0.58
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccccc4CO)sc3n12
InChIKey: XGFBARHKTYXMCA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.45, ALogP 2.78, HBA 7, HBD 3, PSA 88.47, QED 0.51
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4cccc(CO)c4)sc3n12
InChIKey: VBFOQJUDSYRBDR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.45, ALogP 2.78, HBA 7, HBD 3, PSA 88.47, QED 0.51
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ccc(CO)cc4)sc3n12
InChIKey: OMEUMFAZGUZQCO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.45, ALogP 2.78, HBA 7, HBD 3, PSA 88.47, QED 0.51
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4cccc(CCO)c4)sc3n12
InChIKey: MEXOVCGPGSMZQQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.48, ALogP 2.82, HBA 7, HBD 3, PSA 88.47, QED 0.49
Compound (SMILES): COc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIKey: ROCPTTVMVKUQNN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.37, ALogP 3.93, HBA 5, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): CNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIKey: YYPSPWXMCGXAQH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 294.38, ALogP 3.96, HBA 5, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): Cc1cnc2c(N)nc3cc(-c4ccccc4)sc3n12
InChIKey: CDXQICBCQUQXMP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 280.36, ALogP 3.5, HBA 5, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): CCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIKey: DOFSHRCUJLPYEE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.41, ALogP 4.35, HBA 5, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): Cc1cnc2c(NCCN(C)C)nc3cc(-c4ccccc4)sc3n12
InChIKey: YEGWKIFISRCWRD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.48, ALogP 3.89, HBA 6, HBD 1, PSA 45.46, QED 0.59
Compound (SMILES): O=C(CO)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: FSHWIHXFSFIOAL-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.99, ALogP 4.36, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): O=C(CO)N1CCC[C@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: FSHWIHXFSFIOAL-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 519.99, ALogP 4.36, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
InChIKey: XNMHWKJRXNZELF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.95, ALogP 3.83, HBA 8, HBD 2, PSA 109.7, QED 0.34
Compound (SMILES): Cc1cnc2c(NCC(N)=O)nc3cc(-c4ccccc4)sc3n12
InChIKey: VMLPRFJPDNAWNI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.41, ALogP 2.82, HBA 6, HBD 2, PSA 85.31, QED 0.6
Compound (SMILES): C[C@H](COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N(C)C(=O)CO
InChIKey: HXMKNGQXLJHQDQ-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): C[C@@H](COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N(C)C(=O)CO
InChIKey: HXMKNGQXLJHQDQ-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): Cc1cnc2c(NCCNC=O)nc3cc(-c4ccccc4)sc3n12
InChIKey: GDQMOMYSFQEYNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.44, ALogP 3.08, HBA 6, HBD 2, PSA 71.32, QED 0.41
Compound (SMILES): C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: ZROBAJVGRYCCGH-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): CC(=O)NCCNc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIKey: SVMJMZFRTADBDH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.46, ALogP 3.47, HBA 6, HBD 2, PSA 71.32, QED 0.53
Compound (SMILES): Cc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccccc4)sc3n12
InChIKey: KRIKINNADKZJQU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.54, ALogP 4.82, HBA 6, HBD 1, PSA 45.46, QED 0.53
Compound (SMILES): C[C@@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: ZROBAJVGRYCCGH-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.98, ALogP 4.22, HBA 8, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): Cc1cnc2c(NCCO)nc3cc(-c4ccccc4)sc3n12
InChIKey: LCYRJHRJWGQPDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.41, ALogP 3.32, HBA 6, HBD 2, PSA 62.45, QED 0.6
Compound (SMILES): CNc1nc2ccsc2n2c(C)cnc12
InChIKey: XOFJGRBXJNCBQW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 218.28, ALogP 2.29, HBA 5, HBD 1, PSA 42.22, QED 0.68
Compound (SMILES): CNc1nc2cc(C)sc2n2c(C)cnc12
InChIKey: NVDHVRGVHGTHNQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 232.31, ALogP 2.6, HBA 5, HBD 1, PSA 42.22, QED 0.7
Compound (SMILES): CNc1nc2cc(-c3cccc(CN)c3)sc2n2c(C)cnc12
InChIKey: ZAUQKMTUOLGTHT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.43, ALogP 3.42, HBA 6, HBD 2, PSA 68.24, QED 0.61
Compound (SMILES): CNc1nc2cc(-c3cccc(CNC(C)=O)c3)sc2n2c(C)cnc12
InChIKey: IPILWECSKGVOIC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.46, ALogP 3.6, HBA 6, HBD 2, PSA 71.32, QED 0.58
Compound (SMILES): CNc1nc2cc(-c3cccc(CNC(N)=O)c3)sc2n2c(C)cnc12
InChIKey: MCGRFOSDZZVTTO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.45, ALogP 3.13, HBA 6, HBD 3, PSA 97.34, QED 0.52
Compound (SMILES): CNc1nc2cc(-c3cccc(CNS(N)(=O)=O)c3)sc2n2c(C)cnc12
InChIKey: ZFUNSBXCLHVTOY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.51, ALogP 2.25, HBA 7, HBD 3, PSA 114.41, QED 0.47
Compound (SMILES): CNc1nc2cc(-c3cccc(CNCC(N)=O)c3)sc2n2c(C)cnc12
InChIKey: NESVCOQUFDGZKO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.48, ALogP 2.54, HBA 7, HBD 3, PSA 97.34, QED 0.48
Compound (SMILES): CNc1nc2cc(-c3cccc(CCN)c3)sc2n2c(C)cnc12
InChIKey: VSEFBGXIMFQPOP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.45, ALogP 3.46, HBA 6, HBD 2, PSA 68.24, QED 0.6
Compound (SMILES): CNc1nc2cc(-c3cccc(CCNC(C)=O)c3)sc2n2c(C)cnc12
InChIKey: LCGRALYGJXIQKN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.49, ALogP 3.64, HBA 6, HBD 2, PSA 71.32, QED 0.56
Compound (SMILES): CNc1nc2cc(-c3cccc(CCNC(N)=O)c3)sc2n2c(C)cnc12
InChIKey: SZBKUUYQNSJGMR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.48, ALogP 3.17, HBA 6, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): CNc1nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2n2c(C)cnc12
InChIKey: WESZAXMBDDQWNG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.53, ALogP 2.3, HBA 7, HBD 3, PSA 114.41, QED 0.45
Compound (SMILES): CNc1nc2cc(-c3cccc(CCNCC(N)=O)c3)sc2n2c(C)cnc12
InChIKey: WONYOHLOECXBDY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.5, ALogP 2.58, HBA 7, HBD 3, PSA 97.34, QED 0.42
Compound (SMILES): CNC(=O)CNCCc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIKey: FLGGTJDUMUNBCT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 408.53, ALogP 2.84, HBA 7, HBD 3, PSA 83.35, QED 0.41
Compound (SMILES): CNc1nc2cc(-c3cccc(C(=O)O)c3)sc2n2c(C)cnc12
InChIKey: BZXWGXXSVTXQQR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.39, ALogP 3.66, HBA 6, HBD 2, PSA 79.52, QED 0.6
Compound (SMILES): CNc1nc2cc(-c3cccc(C(N)=O)c3)sc2n2c(C)cnc12
InChIKey: JKCYVGALCYGGMU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.41, ALogP 3.06, HBA 6, HBD 2, PSA 85.31, QED 0.6
Compound (SMILES): CNc1nc2cc(-c3cccc(CC(N)=O)c3)sc2n2c(C)cnc12
InChIKey: YFSYLICIZSSYBB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.44, ALogP 2.99, HBA 6, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): CNc1nc2cc(-c3cccc(CCC(=O)O)c3)sc2n2c(C)cnc12
InChIKey: AZZYYFANKVNGLA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 366.45, ALogP 3.98, HBA 6, HBD 2, PSA 79.52, QED 0.56
Compound (SMILES): CNc1nc2cc(-c3cccc(CCC(N)=O)c3)sc2n2c(C)cnc12
InChIKey: AQXZEWPECUIPFQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.46, ALogP 3.38, HBA 6, HBD 2, PSA 85.31, QED 0.57
Compound (SMILES): CNc1nc2cc(-c3cccc(CC(N)C(=O)O)c3)sc2n2c(C)cnc12
InChIKey: IWEXBKWHHLZUMK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.46, ALogP 2.92, HBA 7, HBD 3, PSA 105.54, QED 0.49
Compound (SMILES): CNc1nc2cc(-c3cccc(C[C@@H](N)C(N)=O)c3)sc2n2c(C)cnc12
InChIKey: ILOYIIQDZQBDDS-CYBMUJFWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.48, ALogP 2.32, HBA 7, HBD 3, PSA 111.33, QED 0.49
Compound (SMILES): CNc1nc2cc(-c3cccc(C[C@H](N)C(N)=O)c3)sc2n2c(C)cnc12
InChIKey: ILOYIIQDZQBDDS-ZDUSSCGKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.48, ALogP 2.32, HBA 7, HBD 3, PSA 111.33, QED 0.49
Compound (SMILES): CNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIKey: MXCVCAHPICGSHU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.5, ALogP 2.58, HBA 7, HBD 3, PSA 97.34, QED 0.48
Compound (SMILES): CCNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
InChIKey: PPTMHEJDLKABRA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.53, ALogP 2.97, HBA 7, HBD 3, PSA 97.34, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIKey: VNQKYCSNBORKSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 312.78, ALogP 2.31, HBA 4, HBD 3, PSA 92.42, QED 0.81
Compound (SMILES): c1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc2c1
InChIKey: OJROUYKKWDNZOD-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.49, ALogP 4.81, HBA 4, HBD 2, PSA 36.95, QED 0.7
Compound (SMILES): Cc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12
InChIKey: BRODPNKAATZBFH-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 351.52, ALogP 5.12, HBA 4, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): COc1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc2c1
InChIKey: GXTIQFRZCOVCGE-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.52, ALogP 4.82, HBA 5, HBD 2, PSA 46.18, QED 0.66
Compound (SMILES): CC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: RWPHLQMALCAXRT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.21, ALogP 3.46, HBA 4, HBD 0, PSA 59.92, QED 0.85
Compound (SMILES): CC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(=O)(=O)CCC1OCCO1
InChIKey: IEIUOUFBRNMNIE-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.3, ALogP 3.6, HBA 6, HBD 0, PSA 78.38, QED 0.76
Compound (SMILES): CN(C)c1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12
InChIKey: JWVGKXLIZNDKOY-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.56, ALogP 4.88, HBA 5, HBD 2, PSA 40.19, QED 0.64
Compound (SMILES): CC(C)c1nc2cc(Cl)c(Cl)cc2nc1S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: JQDWYVIABCGIHR-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.4, ALogP 4.44, HBA 6, HBD 0, PSA 94.06, QED 0.54
Compound (SMILES): CC(C)c1nc2cc(Cl)c(Cl)cc2nc1[S+](C)[O-]
InChIKey: YPXNGWJHLVUQIP-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.21, ALogP 3.8, HBA 3, HBD 0, PSA 48.84, QED 0.79
Compound (SMILES): CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F
InChIKey: HFRMAVISQHYRQF-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.13, ALogP 3.36, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): O=C(NCc1cccc(C(=O)NCc2ccccc2)c1)c1ccc(O)cc1
InChIKey: PGLNSEKCVMZBOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.41, ALogP 3.25, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): COc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12
InChIKey: ASOYUBRWYMDSNA-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.52, ALogP 4.82, HBA 5, HBD 2, PSA 46.18, QED 0.66
Compound (SMILES): COc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12
InChIKey: RSDJLPYXEAUVTE-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.51, ALogP 4.96, HBA 5, HBD 2, PSA 46.18, QED 0.63
Compound (SMILES): CCCc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: MCLNCJWPYFBPGM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 319.21, ALogP 3.29, HBA 4, HBD 0, PSA 59.92, QED 0.87
Compound (SMILES): CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: NNABMOZOOOJFPS-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 349.2, ALogP 2.52, HBA 6, HBD 0, PSA 86.22, QED 0.79
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)nc2c1
InChIKey: QUSHDRQZFJGEQA-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.55, ALogP 5.13, HBA 5, HBD 2, PSA 46.18, QED 0.62
Compound (SMILES): COc1cccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc12
InChIKey: QGLGWGGLYILCFE-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.52, ALogP 4.82, HBA 5, HBD 2, PSA 46.18, QED 0.66
Compound (SMILES): CCNc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: BJSMXKUJTAKZDJ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.2, ALogP 2.77, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): CC(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: JASTUQYCEYQYFW-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.23, ALogP 3.16, HBA 5, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cn[nH]c1
InChIKey: CATUOEDYPQSOHU-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: GNZCSGYHILBXLL-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 assessed as stimulation of cAMP
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 348.26, ALogP 3.55, HBA 5, HBD 1, PSA 71.95, QED 0.9
Compound (SMILES): CN(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: UDAONTIULXFSDQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.2, ALogP 2.41, HBA 5, HBD 0, PSA 63.16, QED 0.85
Compound (SMILES): CC(C)N(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
InChIKey: VEVJCSFZKZWORX-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effect on augmentation of [125]GLP1 binding to human GLP1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.25, ALogP 3.18, HBA 5, HBD 0, PSA 63.16, QED 0.85
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccccc45)C3)nc2c1
InChIKey: JVZSAWYDIFBBDC-PMACEKPBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.55, ALogP 5.17, HBA 5, HBD 2, PSA 51.11, QED 0.46
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(OC(F)F)cc45)C3)nc2c1
InChIKey: CGWZQNJZRFVACE-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.56, ALogP 5.77, HBA 6, HBD 2, PSA 60.34, QED 0.34
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cccnc45)C3)nc2c1
InChIKey: FWBOSTMPMJAEKL-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.54, ALogP 4.56, HBA 6, HBD 2, PSA 64, QED 0.48
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cc(C#N)ccc45)C3)nc2c1
InChIKey: QCEDAZIPHFXLHP-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 439.56, ALogP 5.04, HBA 6, HBD 2, PSA 74.9, QED 0.44
Compound (SMILES): COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5c(C#N)cccc45)C3)nc2c1
InChIKey: KAGSPAMVFIKNMJ-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.56, ALogP 5.04, HBA 6, HBD 2, PSA 74.9, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)ccc1O
InChIKey: PLOWGXRYQAUKLE-ACCUITESSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 2, PSA 84.58, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)cc1
InChIKey: HTXFWVYBXWDNEV-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): CC1(C)c2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: DLRWUHPKQAKXHC-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 1.31, HBA 10, HBD 4, PSA 148.69, QED 0.46
Compound (SMILES): CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: ZTWZYJHYVXEYCT-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 0.22, HBA 10, HBD 4, PSA 148.69, QED 0.54
Compound (SMILES): CC1(C)CC(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O]
InChIKey: QFFVFNDFHJHEHU-QIFOKDCASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 0.07, HBA 10, HBD 4, PSA 148.69, QED 0.53
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: RGAAOJGPOWXZBC-TXJANDSUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.68, ALogP 1.97, HBA 11, HBD 5, PSA 177.79, QED 0.21
Compound (SMILES): CC1(C)c2ccc(C(=O)NCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2C(C)(C)N1[O]
InChIKey: JPHGWCUCQLEZCX-UQCYUJMQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 602.67, ALogP 2.29, HBA 11, HBD 5, PSA 177.79, QED 0.2
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
InChIKey: YVDVDTCHSKTCEN-FPOVZHCZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.56, ALogP 2.97, HBA 5, HBD 3, PSA 118.36, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O
InChIKey: WTCWDRYXEBABLL-VABKMULXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.7, ALogP 4.09, HBA 6, HBD 3, PSA 118.36, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PGDUTGKQCZHTOQ-QKDODKLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.68, ALogP 4.58, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C#N
InChIKey: KNCKOELQLLGGIP-SSKFGXFMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: ZZLRBKFHORVSEX-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.48, ALogP 3.63, HBA 5, HBD 0, PSA 45.14, QED 0.75
Compound (SMILES): CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: MRVUIEVIMFOBHX-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.93, ALogP 4.15, HBA 5, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: HSZKJVJUUUIVFL-LADGPHEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.52, ALogP 3.8, HBA 5, HBD 0, PSA 45.14, QED 0.75
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1
InChIKey: QGNVIJKJOJRPFM-UKILVPOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.52, ALogP 3.4, HBA 6, HBD 0, PSA 54.37, QED 0.69
Compound (SMILES): CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2C1(CCCN1CCOCC1)c1ccccc1
InChIKey: CMBQRLAOLALFJJ-LFQPHHBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.97, ALogP 3.92, HBA 6, HBD 0, PSA 54.37, QED 0.66
Compound (SMILES): CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1
InChIKey: RUOOPFXWFLREEM-AZGAKELHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.55, ALogP 3.57, HBA 6, HBD 0, PSA 54.37, QED 0.7