lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1
InChIKey: ANSZFRWADMQBIE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 390.31, ALogP 5.19, HBA 5, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): CC(C)c1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1
InChIKey: NZMWQGDXPMBLLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.33, ALogP 5.75, HBA 5, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CC(C)Cc1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1
InChIKey: AZHQCRYKKFEFTI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.36, ALogP 5.82, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): Cc1cnc(Nc2nc(C)cs2)c(OCc2ccccc2)c1
InChIKey: QFOFZZJJRFMLKB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.41, ALogP 4.48, HBA 5, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): Cc1csc(Nc2ncc(Cl)cc2OCc2ccccc2)n1
InChIKey: ZDMGJDILJHSXTQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.83, ALogP 4.82, HBA 5, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): Cc1csc(Nc2ncc(Sc3ccccc3)cc2OCc2ccccc2)n1
InChIKey: XVJWONNYLHHEQI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.55, ALogP 6.32, HBA 6, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): Cc1csc(Nc2ncc(Sc3ccccn3)cc2OCc2ccccc2)n1
InChIKey: LNDXOEJPYHCIAV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.54, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.42
Compound (SMILES): Cc1csc(Nc2ncc(SCc3ccccc3)cc2OCc2ccccc2)n1
InChIKey: QFFBLBBPLLDRTA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.58, ALogP 6.46, HBA 6, HBD 1, PSA 47.04, QED 0.33
Compound (SMILES): Cc1csc(Nc2ncc(SCc3ccccn3)cc2OCc2ccccc2)n1
InChIKey: TXLNHUDZSIYHSY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.56, ALogP 5.86, HBA 7, HBD 1, PSA 59.93, QED 0.36
Compound (SMILES): Cc1csc(Nc2ncc(SCCn3ccnc3)cc2OCc2ccccc2)n1
InChIKey: RMTMTQSEPUFOTD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 423.57, ALogP 5.16, HBA 8, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): CC(C)c1csc(Nc2ncc(SCCn3ccnc3)cc2OCc2ccccc2)n1
InChIKey: SNXVAXLZSJDZMV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.62, ALogP 5.97, HBA 8, HBD 1, PSA 64.86, QED 0.3
Compound (SMILES): COc1cccc(COc2cccnc2Nc2nc(C)cs2)c1
InChIKey: GAXUJRATSBGESP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 327.41, ALogP 4.18, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): Cc1csc(Nc2ncccc2OCc2ccccn2)n1
InChIKey: MLRHOZPGFVPVOQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 298.37, ALogP 3.56, HBA 6, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Cc1csc(Nc2ncccc2OCc2cccnc2)n1
InChIKey: CBHKZMOSEGLXHW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 298.37, ALogP 3.56, HBA 6, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Cc1csc(Nc2ncccc2OCc2cccc(O)c2)n1
InChIKey: HTKWUSGOXZAEKN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.38, ALogP 3.87, HBA 6, HBD 2, PSA 67.27, QED 0.75
Compound (SMILES): Cc1csc(Nc2ncccc2OCc2cccc3cccnc23)n1
InChIKey: BBEFHJVKBFBINK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.43, ALogP 4.72, HBA 6, HBD 1, PSA 59.93, QED 0.57
Compound (SMILES): Cc1csc(Nc2ncccc2OCc2ccccc2)n1
InChIKey: LPJWCRSWBACCSH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Allosteric activation of human glucokinase using glucose as substrate measured every 10 secs for 5 mins
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 297.38, ALogP 4.17, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccc(F)cc1
InChIKey: HSOYFUMYVDSCGZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.47, ALogP 4.49, HBA 6, HBD 1, PSA 81.4, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)Oc1cccc(F)c1
InChIKey: KBAAEYOQCPYYAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.44, ALogP 4.35, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): CCOC(=O)NC1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIKey: YIIAEOSGRYXGSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 1, PSA 81.4, QED 0.78
Compound (SMILES): CCOC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIKey: YIIAEOSGRYXGSO-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 1, PSA 81.4, QED 0.78
Compound (SMILES): CCOC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIKey: YIIAEOSGRYXGSO-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.41, ALogP 3.17, HBA 6, HBD 1, PSA 81.4, QED 0.78
Compound (SMILES): CCOC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIKey: LWEODHHVWRXEBT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.85, ALogP 3.82, HBA 6, HBD 1, PSA 81.4, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(F)cc1)c1nnc(C)n1-2
InChIKey: MHBAKXUSLHCRMN-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.94, ALogP 5.3, HBA 6, HBD 1, PSA 81.4, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccs1)c1nnc(C)n1-2
InChIKey: NGMYZDTWSDWIBO-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.98, ALogP 5.22, HBA 7, HBD 1, PSA 81.4, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccccn1)c1nnc(C)n1-2
InChIKey: ZCHNIQFKPHLUKE-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.94, ALogP 4.55, HBA 7, HBD 1, PSA 94.29, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccnc1)c1nnc(C)n1-2
InChIKey: FZHUYANULNIKTF-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.94, ALogP 4.55, HBA 7, HBD 1, PSA 94.29, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC1CC1)c1nnc(C)n1-2
InChIKey: GHXSPBGOCCWPAD-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.94, ALogP 4.05, HBA 6, HBD 1, PSA 81.4, QED 0.62
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2cccc(F)c2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: HBXKDELJBGLYFK-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.45, ALogP 3.14, HBA 6, HBD 1, PSA 81.4, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIKey: VEIZLTSJCDOIBH-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.83, ALogP 3.6, HBA 6, HBD 1, PSA 89.6, QED 0.73
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: FCJDMCOJXLHSKW-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.86, ALogP 3.69, HBA 7, HBD 0, PSA 78.6, QED 0.61
Compound (SMILES): CCCCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: DRZSBRAEWGTXQG-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.94, ALogP 4.86, HBA 7, HBD 0, PSA 78.6, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2N
InChIKey: DNOFIMKPVZWRJA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.34, ALogP 2.38, HBA 5, HBD 1, PSA 69.09, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)CCc1ccccc1
InChIKey: XJFOIGOFHXJCFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.5, ALogP 4.17, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)NCc1ccccc1
InChIKey: RATMGGWUORWQNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.49, ALogP 3.92, HBA 5, HBD 2, PSA 84.2, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NS(=O)(=O)Cc1ccccc1
InChIKey: UYCMQHUVWRGPNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.53, ALogP 3.54, HBA 6, HBD 1, PSA 89.24, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2CC(=O)NCc1ccccc1
InChIKey: UMYJLWPHQRXSOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.5, ALogP 4.17, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: BTDOCEWVMOVHSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.47, ALogP 4.26, HBA 8, HBD 1, PSA 124.54, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1
InChIKey: STQVKFGTBRGCGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.92, ALogP 5.01, HBA 6, HBD 1, PSA 81.4, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1
InChIKey: PTRRKSRJGGHNOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.5, ALogP 4.66, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)OCc1ccccc1)c1nnc(C)n1-2
InChIKey: GWZFTXQVWCWFJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1ccccc1C1=NC(NC(=O)OCc2ccccc2)c2nnc(C)n2-c2ccccc21
InChIKey: LHMUNFGHBATRAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1cccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)c1
InChIKey: LNAXUPYBJSUPHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): COc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: XLWCHJUWBZQWNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.5, ALogP 4.36, HBA 7, HBD 1, PSA 90.63, QED 0.48
Compound (SMILES): Cc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
InChIKey: BEKOPBVWVAVPLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.5, ALogP 4.66, HBA 6, HBD 1, PSA 81.4, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCCCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: MDMIJOPGQYDKDB-QRTWRPQISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-[DTrp6]-LH-RH from human GnRH receptor after 3 hrs by gamma counting
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1823.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: QCTURJPNVPOVET-KEUPHBDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-[DTrp6]-LH-RH from human GnRH receptor after 3 hrs by gamma counting
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1781.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: YNRCEUPZUADDAF-MSFUDNJOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-[DTrp6]-LH-RH from human GnRH receptor after 3 hrs by gamma counting
Measurement: IC50 = 134.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1724.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: SMIYFXGCUDYYEG-XUZBAAPESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-[DTrp6]-LH-RH from human GnRH receptor after 3 hrs by gamma counting
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1753
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: SREHWIURBJQDOE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Binding affinity to Nav 1.2 (unknown origin)
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 268.23, ALogP 2.4, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccccc3)NCc3cncs3)n(C)n2)ccn1
InChIKey: SVSIQPATYGZVGT-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.57, ALogP 3.32, HBA 8, HBD 3, PSA 96.76, QED 0.36
Compound (SMILES): CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cncs3)n(C)n2)ccn1
InChIKey: NTBCOAPAWGPOOY-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.56, ALogP 3.46, HBA 8, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3c[nH]nn3)n(C)n2)ccn1
InChIKey: JMPSEFXATHMJIG-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.49, ALogP 2.12, HBA 8, HBD 4, PSA 125.44, QED 0.31
Compound (SMILES): CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3nn[nH]n3)n(C)n2)ccn1
InChIKey: FSRJXBPPZZQUBH-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.48, ALogP 1.52, HBA 9, HBD 4, PSA 138.33, QED 0.3
Compound (SMILES): CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(=O)O)n(C)n2)ccn1
InChIKey: MPMAEUSZVYUQGL-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 426.45, ALogP 1.89, HBA 7, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(N)=O)n(C)n2)ccn1
InChIKey: SLMBNTUAKKMIAE-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.47, ALogP 1.29, HBA 7, HBD 4, PSA 126.96, QED 0.41
Compound (SMILES): Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.42, ALogP 1.71, HBA 6, HBD 3, PSA 109.14, QED 0.55
Compound (SMILES): CCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C
InChIKey: VFLSENMNSFVDQA-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 407.47, ALogP 2.18, HBA 7, HBD 2, PSA 98.14, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)n[nH]1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: IZVBYYWFOMMQCW-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.5, ALogP 3.27, HBA 6, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)[nH]1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: PQDILOJXUBKHJG-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.49, ALogP 2.66, HBA 7, HBD 3, PSA 108.48, QED 0.42
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: ULPAZNGTXVPCME-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 406.47, ALogP 2.93, HBA 8, HBD 2, PSA 105.83, QED 0.46
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: MZINYAOYTSGCRP-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CN(O)C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O
InChIKey: IWQBQVIYTMIQRL-JTQLQIEISA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.27, ALogP 1.44, HBA 4, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): CN(O)C(=O)CS[C@H](c1ccccc1)P(=O)(O)O
InChIKey: IWQBQVIYTMIQRL-SNVBAGLBSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 291.27, ALogP 1.44, HBA 4, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=C(CCC(c1ccccc1)P(=O)(O)O)NO
InChIKey: AXSYMYWFEVETHK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.2, ALogP 1.19, HBA 3, HBD 4, PSA 106.86, QED 0.36
Compound (SMILES): CN(O)C(=O)CSC(c1ccccc1)P(=O)(O)O
InChIKey: IWQBQVIYTMIQRL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.27, ALogP 1.44, HBA 4, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): CN(O)C(=O)CSC(c1ccc(F)c(F)c1)P(=O)(O)O
InChIKey: OLMCJFHPDFCFTI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.25, ALogP 1.72, HBA 4, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): CN(O)C(=O)CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: FCHGYCPRLYDAIK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 360.15, ALogP 2.75, HBA 4, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): CN(O)C(=O)CSC(c1cccc2ccccc12)P(=O)(O)O
InChIKey: RWUHAWVQQUMWLS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.33, ALogP 2.6, HBA 4, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): Cc1ccc(C(SCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: YZELONIJQXNWSP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.29, ALogP 1.75, HBA 4, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): O=C(CSC(c1ccccc1)P(=O)(O)O)NO
InChIKey: IKUWJQAZPLAXHU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 277.24, ALogP 1.1, HBA 4, HBD 4, PSA 106.86, QED 0.36
Compound (SMILES): O=C(CSC(c1ccc(F)c(F)c1)P(=O)(O)O)NO
InChIKey: NRYOYJDZCNIYIA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.22, ALogP 1.38, HBA 4, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): O=C(CSC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)NO
InChIKey: MMODIMKCMBCKCF-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis IspC by photometric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.13, ALogP 2.41, HBA 4, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(Br)c2)cc1)NO
InChIKey: YGTYRNSBOZPWFY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.26, ALogP 1.81, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1)NO
InChIKey: IVQNYNVXTUYYFR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(OC(F)(F)F)c2)cc1)NO
InChIKey: RMRVSLSYZNRHKL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NO
InChIKey: URIKLEJPYMMEBH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cccc3cccnc23)cc1)NO
InChIKey: GPJRFRUTVIKWFY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 387.42, ALogP 1.6, HBA 6, HBD 3, PSA 117.62, QED 0.42
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)NO
InChIKey: WVHOOIOSMOLBGZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.35, ALogP 1.33, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO
InChIKey: VONWNPCXOBRHMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.16, ALogP 2.57, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CN(CC(=O)NO)S(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1
InChIKey: JFSQCRNERBWFRT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 508.19, ALogP 2.92, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1
InChIKey: QXELZFZRJLTGNV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 30 mins measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.15, ALogP 3.15, HBA 4, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(Br)cc(COc3ccc(S(=O)(=O)NCC(=O)NO)cc3)c2)cc1
InChIKey: HPKAGMQWGBOAOT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 521.39, ALogP 3.49, HBA 6, HBD 3, PSA 113.96, QED 0.29
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(-c3cccnc3)c2)cc1)NO
InChIKey: AACHNFJXJZIPFX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 492.35, ALogP 2.87, HBA 6, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: TZCXUSWHXSLZNB-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.36, ALogP 4.26, HBA 7, HBD 4, PSA 143.06, QED 0.17
Compound (SMILES): O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
InChIKey: HJLAUHYNMNIAAR-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 685.39, ALogP 4.65, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: QTXVPJOTKLUYMQ-QGZVFWFLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 594.28, ALogP 2.39, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1)NO
InChIKey: QPWBTJDQYIYLND-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 415.26, ALogP 1.81, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)NO
InChIKey: VCASEBIJMMTOBI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.36, ALogP 1.19, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIKey: APPNLLFVKPQJGQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.37, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: LGTBURVEOHTXLS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.47, ALogP 2.72, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1C(F)(F)F
InChIKey: YSTMPRIKFWCNOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.41, ALogP 2.88, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(C(F)(F)F)c1
InChIKey: JTVACEIHSADVQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.41, ALogP 2.88, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc(C(F)(F)F)cc1
InChIKey: DSBOKCOYWFEPMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.41, ALogP 2.88, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1C.Cl
InChIKey: GQUMYDSHDGDFBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.48, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2c1CCCC2
InChIKey: PNVHGUBZLFRTNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 2.74, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2ccccc12
InChIKey: GCZVENXNJHQNJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP formation after 10 mins by RIA
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc2ccccc2c1
InChIKey: UEDMTBMVXYLWGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c2ccccc12.Cl
InChIKey: FTTPDSPOIZYHBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.5, ALogP 3.02, HBA 5, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc2cccnc12
InChIKey: FHNANKMZHPFQCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.46, ALogP 2.41, HBA 5, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): CCc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: VAYCKNHOLGBOIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at human 5-HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP formation after 10 mins by RIA
Measurement: EC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: OSFWALZFUWZAIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1.Cl
InChIKey: YQFQKWFFGQSLOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CC(C)c1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UXXXYMHRSGDPEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1
InChIKey: QAUBCKFEHFKFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 407.51, ALogP 3.53, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(-c2ccccc2)c1
InChIKey: WRPTUEYOGZFZMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.51, ALogP 3.53, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc(-c2ccccc2)cc1
InChIKey: ADVKYUVBUSPIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 3.53, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: CAAIELWTMXFJLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP formation after 10 mins by RIA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51