lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)c(F)c(F)c(F)c1F
InChIKey: MOVULYMBQQUVIX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.23, ALogP 3.77, HBA 4, HBD 0, PSA 80.6, QED 0.33
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIKey: HALXLBYMOUPGRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.25, ALogP 3.62, HBA 4, HBD 0, PSA 80.6, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC12c1ccccc1-c1ccccc12
InChIKey: QSFKAFOAWOZHJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 321.34, ALogP 4.08, HBA 4, HBD 0, PSA 80.6, QED 0.68
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(Cl)c(Cl)c1Cl
InChIKey: OIYJHRIBRIFELV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.62, ALogP 5.03, HBA 4, HBD 0, PSA 80.6, QED 0.52
Compound (SMILES): CCCCc1ccc(C2(C)OC(=C(C#N)C#N)C(C#N)=C2C)cc1
InChIKey: FOFCIIMDQXFVOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.39, ALogP 4.42, HBA 4, HBD 0, PSA 80.6, QED 0.77
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC12CCCCC2
InChIKey: DRCMOBXYYPJOSY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.28, ALogP 2.86, HBA 4, HBD 0, PSA 80.6, QED 0.61
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1F
InChIKey: UHMIWSTYMDDUHF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 297.26, ALogP 3.35, HBA 4, HBD 0, PSA 80.6, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C
InChIKey: FLMBQNOAWLPZPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.21, ALogP 1.94, HBA 4, HBD 0, PSA 80.6, QED 0.56
Compound (SMILES): CCCCCCc1c(C(=O)O)sc2ccsc12
InChIKey: MUTOZPCYGLLBNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.4, ALogP 4.78, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCCCCc1csc2cc(C(=O)O)sc12
InChIKey: UFISGCZAXADFTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.4, ALogP 4.78, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1csc2c1sc1cc(C(=O)O)sc12
InChIKey: RMXAUUNISHIARO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.36, ALogP 4.18, HBA 4, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QQAXFGQFKBDJMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 277.16, ALogP 3.73, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: ROIRRXSSPDWUDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.35, ALogP 6.33, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QPPRWJDMLFTECO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 417.43, ALogP 7.5, HBA 3, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: AYKNFAXHCPLUOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 445.49, ALogP 8.28, HBA 3, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: PLDJYCSOMAHJQA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as desensitization of 1 uM zaprinast-induced DMR after 1 hr by dynamic mass redistribution assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 473.54, ALogP 9.06, HBA 3, HBD 1, PSA 37.3, QED 0.26
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)Cc3ccc(F)cc3)CN2)C1=O
InChIKey: JHSNGLVIKDQTQV-OGBHQHSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 770.91, ALogP 3.99, HBA 7, HBD 4, PSA 144.91, QED 0.17
Compound (SMILES): CCCC[C@@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)CCC)CN2)C1=O
InChIKey: XRDBCOOZVZBDKW-GISBNZKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 557.7, ALogP 2.34, HBA 6, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n[nH]2)cc1OC
InChIKey: JDPMFNCGWIHFRK-JMQWPVDRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 21640 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.51, ALogP 5.65, HBA 5, HBD 2, PSA 76.6, QED 0.41
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCC)c(OC)c3)on2)cc1OC
InChIKey: UGPWUOALKSHHAY-UTLPMFLDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 25230 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.6, ALogP 7.39, HBA 6, HBD 0, PSA 62.95, QED 0.23
Compound (SMILES): CN1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: ASIGWAMOEPENOF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 425.02, ALogP 5.21, HBA 3, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIKey: CLWJJHWZXSDXHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.54, ALogP 4.22, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccccc4C)CC3)cc2CC1
InChIKey: PGGSWVGGPRAFDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.61, ALogP 4.78, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4cccc(C)c4)CC3)cc2CC1
InChIKey: XUVBZWZGJVYTGN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.61, ALogP 4.78, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(C)cc4)CC3)cc2CC1
InChIKey: VSFOCYAOLFNAMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.61, ALogP 4.78, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(F)cc4)CC3)cc2CC1
InChIKey: XOZSSSAXGYJLQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.57, ALogP 4.62, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: VNFBCFSIWFVDRX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 453.03, ALogP 5.13, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIKey: NJBQIOKBFXTYIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.99, ALogP 4.87, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: NZHJHYYMLWBZAI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 467.05, ALogP 5.52, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CCCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: FIXYNOHWROJUQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 481.08, ALogP 5.91, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN(C(=O)C1CC1)CC2
InChIKey: YYDVYANRNHFNIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 479.06, ALogP 5.52, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCCCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: MAOBSGZTBSXHQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 495.11, ALogP 6.3, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN(C(=O)c1ccccc1)CC2
InChIKey: ZIYJTXYUZSCVHR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.1, ALogP 6.42, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: PSWKECDRCXIRBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 489.08, ALogP 4.54, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: LOMPVSFLJSMAAD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.11, ALogP 4.93, HBA 4, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: CPYUEJDJXAFCCN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.03, ALogP 5.35, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCNC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: AHHLDXACAMZJFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.07, ALogP 5.31, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CCCN(CC)CCCC(=O)c1ccc2c(c1)CCN(C(C)=O)CC2
InChIKey: CZOLBFAMTQSBCI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 3.33, HBA 3, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCCC3)cc2CC1
InChIKey: LZIVYOUUKLWWDI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.46, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCOCC3)cc2CC1
InChIKey: KJRYMAXOGNIEBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 1.93, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCN1CCN(CCCC(=O)c2ccc3c(c2)CCN(C(C)=O)CC3)CC1
InChIKey: OCEWULPIZPQHQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.53, ALogP 2.23, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN(C)Cc3ccccc3)cc2CC1
InChIKey: MKEMBRBRNLXWIB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 3.73, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCc4ccccc4C3)cc2CC1
InChIKey: UMLUWHRRJCVVCK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.53, ALogP 3.65, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN(C)Cc3cccc4ccccc34)cc2CC1
InChIKey: OEQJLAZZFWGUFQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.58, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccccc4)CC3)cc2CC1
InChIKey: NDACMOFWCNNTDU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.57, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccccc4Cl)CC3)cc2CC1
InChIKey: BHDLLWNOZFHRNR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.01, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4cccc(Cl)c4)CC3)cc2CC1
InChIKey: IIXFREYTUWZRFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.01, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: GREJAOWRCXFATJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.01, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: DJLOJJMELLZUGF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.03, ALogP 4.23, HBA 4, HBD 1, PSA 60.85, QED 0.64
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)-c2nnc(C)cc2C3=O)c1
InChIKey: DRRZSXLTBMFREF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 0, PSA 52.08, QED 0.58
Compound (SMILES): Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1
InChIKey: SYYMNUFXRFAELA-BTQNPOSSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 330.39, ALogP 4.5, HBA 4, HBD 3, PSA 73.83, QED 0.51
Compound (SMILES): Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1
InChIKey: HWEROSLJZXUCNS-UTONKHPSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.38, ALogP 4.64, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(Br)cc1
InChIKey: XESVKZYWJYQTNB-UTONKHPSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.29, ALogP 5.27, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): Br.Cc1ccc([C@@H](C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)cc1
InChIKey: KNPYBVOMGPTFBS-PFEQFJNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.42, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Br.CC(Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(C(F)(F)F)cc1
InChIKey: VLMCAKOBHGIDMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 4608 nM (pChEMBL 5.340000152587891)
Descriptors: MW 398.39, ALogP 5.52, HBA 4, HBD 3, PSA 73.83, QED 0.42
Compound (SMILES): Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1F
InChIKey: YWBFOTVJNNKAFR-UTONKHPSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.38, ALogP 4.64, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Br.Cc1ccccc1C(C)Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: KGOIEMQZLOMZEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.42, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc(F)c1
InChIKey: SQGRVSCUPCHODW-UTONKHPSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 348.38, ALogP 4.64, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Br.Cc1cccc(C(C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIKey: AWPWGANTHHZBSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.42, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Br.Oc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIKey: WEBJIMMEIVMYSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 316.36, ALogP 3.94, HBA 4, HBD 3, PSA 73.83, QED 0.53
Compound (SMILES): Br.Oc1ccc(-c2cc3c(NCc4ccc(F)cc4)ncnc3[nH]2)cc1
InChIKey: OAXWOXIMDRSYJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.35, ALogP 4.08, HBA 4, HBD 3, PSA 73.83, QED 0.53
Compound (SMILES): Br.Oc1ccc(-c2cc3c(NCc4ccccc4F)ncnc3[nH]2)cc1
InChIKey: JOTLAQKMRRYCDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 334.35, ALogP 4.08, HBA 4, HBD 3, PSA 73.83, QED 0.53
Compound (SMILES): Br.Oc1ccc(-c2cc3c(NCc4cccc(F)c4)ncnc3[nH]2)cc1
InChIKey: WDDJGWWDUPNDSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.35, ALogP 4.08, HBA 4, HBD 3, PSA 73.83, QED 0.53
Compound (SMILES): Br.CC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1
InChIKey: KWWJXVLAIYEHNL-GMUIIQOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.42, ALogP 4.89, HBA 4, HBD 3, PSA 73.83, QED 0.48
Compound (SMILES): Br.CC(Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc2ccccc12
InChIKey: CLOYTEHRHQRWHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 5.66, HBA 4, HBD 3, PSA 73.83, QED 0.38
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1
InChIKey: DGXVGHDUNRFLDB-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 344.42, ALogP 4.81, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(F)cc3)cc12)c1ccccc1
InChIKey: UFNUUMYNCMMYIR-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 332.38, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12)c1ccccc1
InChIKey: KETBEMFWCZDXFS-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.29, ALogP 5.56, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C#N)cc3)cc12)c1ccccc1
InChIKey: WJBHZXXFAJKTRU-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.4, ALogP 4.67, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccc(F)cc1
InChIKey: DZDYJTGGGDWVDJ-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 332.38, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(F)cc3)cc12)c1ccc(F)cc1
InChIKey: BRUXXKMYGZJMRS-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 350.37, ALogP 5.08, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12)c1ccc(F)cc1
InChIKey: LTILCYNUTAWFQN-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.28, ALogP 5.7, HBA 3, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C#N)cc3)cc12)c1ccc(F)cc1
InChIKey: TUWHDDIOMXGHHR-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.39, ALogP 4.81, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccncc32)c(C)c1C(=O)NCCN(C)C
InChIKey: DJIUXWLPBAYCPG-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 preincubated for 10 mins before ATP addition measured after 45 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.43, ALogP 1.81, HBA 4, HBD 3, PSA 90.12, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c1=O.Cl
InChIKey: HKDHBWBJGXOIKP-HBPAQXCTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 preincubated for 10 mins before ATP addition measured after 45 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.44, ALogP 2.08, HBA 4, HBD 3, PSA 94.3, QED 0.62
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: LEESYDIUWLXOSV-DXCLHELWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DAXFTWVNVGRVQC-AFNJWWOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 16211 nM (pChEMBL 4.789999961853027)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DGHITSOFNGOFOI-AFNJWWOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1cccc(F)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: SKIKZARVXIZUJL-DXCLHELWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 16877 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.86, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CN1C2CCC1[C@@H](CNc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RZDYKEZBUSRGJW-UMQBVGHOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: CSQWTWVZSNGFRN-IAFLDTSXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DZCYWZREDUKUMT-IAFLDTSXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1cccc(F)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: QWGVIOYTQRTWPO-UMQBVGHOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]-INXT from NET transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 359.88, ALogP 4.55, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: UPULOZXJYZRBDH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.39, ALogP 3.47, HBA 6, HBD 3, PSA 153.22, QED 0.15
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnn(Cc2ccccc2)c1)NO
InChIKey: SWFFEYQQMZPGOH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.42, ALogP 2.72, HBA 5, HBD 3, PSA 96.25, QED 0.35
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnn(Cc2ccc([N+](=O)[O-])cc2)c1)NO
InChIKey: OXRFZTKVNBHUJF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 389.41, ALogP 2.62, HBA 7, HBD 3, PSA 139.39, QED 0.23
Compound (SMILES): [N-]=[N+]=Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIKey: DBHSJTPWMOAAAA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.43, ALogP 3.66, HBA 6, HBD 3, PSA 145.01, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIKey: RNBIJFLCSVSISV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.55, ALogP 4.06, HBA 7, HBD 4, PSA 134.58, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(Cn3cc(NC(=O)CCCCCCC(=O)NO)cn3)cc2)c1
InChIKey: PNUBCQKQJHDDEQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 559.59, ALogP 5.72, HBA 8, HBD 4, PSA 222.87, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LBMKYGFVNPHLPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.86, ALogP 4.89, HBA 4, HBD 1, PSA 71.95, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3cnccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ATODTJKYNOOJGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.86, ALogP 4.89, HBA 4, HBD 1, PSA 71.95, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncccc3n2)cnc1Cl)c1ccc(F)cc1
InChIKey: WYYOJVMTMUWNGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3cccnc3cn2)cnc1Cl)c1ccc(F)cc1
InChIKey: NMNZLBWDJYTREC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3ncccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GVTHYMBGAHNEQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccnc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: TZARJJVXWKVJIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncncc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: FDCNRCBAXUDBRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nnccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: VCBPUBKXIUCCIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): COCCNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIKey: FQTRTFZRCVMEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.96, ALogP 4.95, HBA 6, HBD 2, PSA 93.21, QED 0.27
Compound (SMILES): CN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIKey: RTHFARGKBRIFCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.93, ALogP 4.96, HBA 5, HBD 1, PSA 75.19, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCCCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ZCCGGRQYWABCQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 497, ALogP 5.88, HBA 5, HBD 1, PSA 75.19, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCC(O)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LGDWBXISXWXDQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 512.99, ALogP 4.85, HBA 6, HBD 2, PSA 95.42, QED 0.37
Compound (SMILES): CC(C)N1CCN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)CC1
InChIKey: SHLRNAMEMGGTKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 540.06, ALogP 5.42, HBA 6, HBD 1, PSA 78.43, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccccc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ANJMEARDENWYPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 588.11, ALogP 6.21, HBA 6, HBD 1, PSA 78.43, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccncc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GHYIOUMBYNIERQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccccc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DBCYFWOTALWDQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.96, ALogP 6.56, HBA 4, HBD 1, PSA 71.95, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4cccnc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTXWPOABAGXULX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31