lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YOCAICFOALLBEO-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)c2s1
InChIKey: IYDIXGIHBUITOM-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.6, ALogP 3.49, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FVIPKDVNUOEKRA-ZWCUEREDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 595.64, ALogP 2.76, HBA 6, HBD 4, PSA 150.7, QED 0.37
Compound (SMILES): Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)c[nH]c12
InChIKey: RZAFGCJAAYEIMV-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
InChIKey: HRIMLSKWGJERPD-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1
InChIKey: WWEHZPFFGZLBOV-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: LKTUCRCSDXSENT-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
InChIKey: XXPNWYXHQVWMTB-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: ZLXIUIBLWYKVOG-LUTIACGYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.63, ALogP 4.05, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIKey: GVJALQHQZPOADA-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 477.63, ALogP 3.88, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccn4)c3)c2s1
InChIKey: IUPSVOSSHSTCNC-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.62, ALogP 3.28, HBA 7, HBD 5, PSA 110.27, QED 0.2
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1
InChIKey: PVJNMWAQIUNUKH-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.02, ALogP 4.1, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIKey: QFGOTCHUFZRMMD-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.57, ALogP 3.59, HBA 6, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccn4)c3)c2s1
InChIKey: IGZSZKKVFOSODP-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.56, ALogP 2.85, HBA 7, HBD 5, PSA 110.27, QED 0.24
Compound (SMILES): COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1
InChIKey: PLKYHUCBRLEYME-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-pNA-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1
InChIKey: BSOHYTBASIBPHA-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKISKXWEKUKQJG-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.63, ALogP 3.85, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CN(C)Cc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PNTAECGMYJNBSW-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.63, ALogP 3.8, HBA 7, HBD 4, PSA 97.82, QED 0.24
Compound (SMILES): COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: BGLYKONMLBFSGK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YZGKJDAFHUVRRH-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1
InChIKey: QWWLVVDOGURJDF-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.54, ALogP 2.76, HBA 6, HBD 4, PSA 88.59, QED 0.43
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: ZKYKDCNIQRGNPZ-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.16
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: UTPREWJYUHXHLZ-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.59, ALogP 3.47, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PLQWTOQXQJAHBY-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIKey: MAHVPNQMFKXCMV-SANMLTNESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.55, ALogP 3.08, HBA 5, HBD 5, PSA 84.75, QED 0.29
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIKey: NYYQMOVTQNHDLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.99, ALogP 5.47, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C
InChIKey: ABXJJVJJEAFTLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)ccc(O)c2[nH]1
InChIKey: VUIMNDBYTPAGQZ-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 2.83, HBA 6, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL T315I mutant using ATP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: NKSUTIFGDVDLOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 469.88, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.49
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 465.92, ALogP 4.24, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: NIPDDLFKIMAGDA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 483.91, ALogP 4.38, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human recombinant 5HT3 receptor assessed as inhibition of RAMH-induced [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of 50 uM CdCl2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: BHPWHRPVZOWBAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-RLAPIPATSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: RWCQKGYXYLNOEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]cnc4c3)nc2n1CC1CCCCC1
InChIKey: ARAFZLNEXXVYMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: HIBBORWAHJKGBI-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using Tolbutamide as substrate after 60 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
InChIKey: HRIMLSKWGJERPD-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1
InChIKey: WWEHZPFFGZLBOV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant human tPA using H-D-Ile-Pro-L-Arg-pNA-2HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 68510 nM (pChEMBL 4.159999847412109)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: BGLYKONMLBFSGK-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Inhibition of CaMK2 using ATP as substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: NKSUTIFGDVDLOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.88, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.49
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.92, ALogP 4.24, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: NIPDDLFKIMAGDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.91, ALogP 4.38, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Antagonist activity at rat recombinant 5HT3 receptor assessed as inhibition of RAMH-induced [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of 50 uM FeCl3
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-RLAPIPATSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 4149 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 566.6 nM (pChEMBL 6.25)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 510.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta1 adrenoceptor expressed in CHO cells by cAMP accumulation assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using Suc-Ile-Glu(gammaPip)-GlyArg-pNa-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using ATP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis in presence of 50 uM ZnCl2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 800.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 4097 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to Alpha-1D adrenoceptor expressed in HEK cells by calcium flux assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21