lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(C(=O)NCCCC(F)(F)F)nc2)cn1
InChIKey: QHVBHCXARAVYMC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.48, ALogP 3.89, HBA 5, HBD 2, PSA 96.87, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(CNCCC(F)(F)F)nc2)cn1
InChIKey: VLDFXEZOZNXAOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 443.47, ALogP 3.86, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: KMGNGWXHHXJMEM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 460.46, ALogP 4.16, HBA 6, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): COc1ncc(-c2cccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: BVNSJFPYBJKGTL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 464.42, ALogP 3.99, HBA 6, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): COc1ncc(-c2cccc(Cl)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: MKVIWRSKGWYSJK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 480.87, ALogP 4.5, HBA 6, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): COc1ncc(-c2cccc(OC)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: NWLYBHCVXZLMIC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.46, ALogP 3.86, HBA 7, HBD 1, PSA 95.46, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(-c2cnc(OC)nc2)c1
InChIKey: XRYVLNSTGGEKSW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 3.86, HBA 7, HBD 1, PSA 95.46, QED 0.47
Compound (SMILES): COc1ncc(-c2cccc(C#N)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: NMFZBEFJDXWDLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.44, ALogP 3.72, HBA 7, HBD 1, PSA 110.02, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: GOAPHPOYMOCKTH-XKPZMNSZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 939.36, ALogP 2.46, HBA 9, HBD 11, PSA 313.65, QED 0.05
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(C)=O
InChIKey: QMEKQDNXRWWIJE-VDRVPHGASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 956.34, ALogP 0.94, HBA 10, HBD 12, PSA 342.75, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1cccnc1)NC(C)=O
InChIKey: OSINPSQWKUVPRK-NHHWZHIHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 975.39, ALogP 1.71, HBA 10, HBD 11, PSA 318.34, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: YGXVSVUAZJKERP-GBUPFABJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 900.32, ALogP 1.98, HBA 9, HBD 10, PSA 297.86, QED 0.07
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(C)=O
InChIKey: OLTVPUAGMPTHSH-MMGROCJBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 917.31, ALogP 0.46, HBA 10, HBD 11, PSA 326.96, QED 0.05
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIKey: JINDJRPDZUVMEM-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 584.6, ALogP 6.33, HBA 4, HBD 3, PSA 92.23, QED 0.21
Compound (SMILES): Cn1c(C(=O)N[C@H](C(N)=O)c2ccccc2)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: HFQHREPTBMBXIA-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 570.57, ALogP 6.07, HBA 4, HBD 3, PSA 106.22, QED 0.22
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIKey: IVEBHBHIWAFJCR-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 690.7, ALogP 8.44, HBA 4, HBD 2, PSA 91.4, QED 0.15
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccccc3)ccc2c1)c1ccccc1
InChIKey: MAQKTCKCJHCCLW-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 622.7, ALogP 7.42, HBA 4, HBD 2, PSA 91.4, QED 0.18
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: OUNZFDMRSCNFLA-QNGWXLTQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 636.73, ALogP 7.73, HBA 4, HBD 2, PSA 91.4, QED 0.17
Compound (SMILES): CCc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: OLCIBVKTMMFOTI-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 650.75, ALogP 7.99, HBA 4, HBD 2, PSA 91.4, QED 0.16
Compound (SMILES): CCCc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: OANWUPKQWSUTEU-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 664.78, ALogP 8.38, HBA 4, HBD 2, PSA 91.4, QED 0.15
Compound (SMILES): CC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: SQOUWOMUAUTYQA-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 664.78, ALogP 8.55, HBA 4, HBD 2, PSA 91.4, QED 0.15
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIKey: UDPREAJJGGXUGR-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 678.81, ALogP 8.72, HBA 4, HBD 2, PSA 91.4, QED 0.16
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: AEKLUJNEHYJEKW-QNGWXLTQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.73, ALogP 7.43, HBA 5, HBD 2, PSA 100.63, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: LZGBUQAWWBRUQV-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 666.75, ALogP 7.82, HBA 5, HBD 2, PSA 100.63, QED 0.15
Compound (SMILES): CC(C)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: HMTLPJFACYNTHS-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 680.78, ALogP 8.21, HBA 5, HBD 2, PSA 100.63, QED 0.14
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(OC(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIKey: AEOHIOVCDRWTKU-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 694.81, ALogP 8.6, HBA 5, HBD 2, PSA 100.63, QED 0.15
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)CO)cc3)ccc2c1)c1ccccc1
InChIKey: XXRHCPAKWIJOEQ-KDXMTYKHSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 694.81, ALogP 7.69, HBA 5, HBD 3, PSA 111.63, QED 0.13
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C(=O)O)cc3)ccc2c1)c1ccccc1
InChIKey: CCYQZEHMKVWDMK-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 708.79, ALogP 7.79, HBA 5, HBD 3, PSA 128.7, QED 0.13
Compound (SMILES): CC(C)(CO)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: GTATWJCMYIYMSS-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 680.78, ALogP 7.35, HBA 5, HBD 4, PSA 120.42, QED 0.11
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: XVWYLDUPXZROGU-QNGWXLTQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 694.76, ALogP 7.44, HBA 5, HBD 4, PSA 137.49, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIKey: WPEJEZGARGUIGX-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 570.69, ALogP 6.67, HBA 4, HBD 3, PSA 100.19, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: PKHKBSZSOWOOPU-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 664.78, ALogP 8.38, HBA 4, HBD 3, PSA 100.19, QED 0.14
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(O)cc3)ccc2c1)c1ccccc1
InChIKey: XVYYDZKUWRLQJO-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 638.7, ALogP 7.13, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): CC(CO)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: WFQCUKHDGIPMEM-PPFXSRCRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 696.78, ALogP 7.18, HBA 6, HBD 3, PSA 120.86, QED 0.12
Compound (SMILES): CC(Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1)C(=O)O
InChIKey: IFRHYCUCKUPKFP-OKPNAEFXSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 710.76, ALogP 7.27, HBA 6, HBD 3, PSA 137.93, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(OC(C)C)cc3)ccc2c1)c1ccccc1
InChIKey: HBPIFPQXLNUKAB-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 572.67, ALogP 6.16, HBA 5, HBD 3, PSA 109.42, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: WRMIRUYCZLMHOB-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 666.75, ALogP 7.87, HBA 5, HBD 3, PSA 109.42, QED 0.13
Compound (SMILES): COc1ncc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: KJQXTRHJBCJGRD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ncc(-c2cccc(OC(F)F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: MYWFFPRATNYWJR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.44, ALogP 4.45, HBA 7, HBD 1, PSA 95.46, QED 0.38
Compound (SMILES): COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: YUNNMYFFOLAHHL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.45, ALogP 4.3, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCC(F)(F)F)nc2)cn1
InChIKey: KNAMHQUYDHHKAC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.42, ALogP 3.91, HBA 6, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): COc1cnc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: ZBFHVTYUERGXHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.45, ALogP 4.05, HBA 6, HBD 1, PSA 86.23, QED 0.47
Compound (SMILES): COc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: FXZYWCNWWRAMSO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.41, ALogP 3.88, HBA 6, HBD 1, PSA 86.23, QED 0.47
Compound (SMILES): Cc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: KIUXNJQZXKKJTD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.41, ALogP 4.18, HBA 5, HBD 1, PSA 77, QED 0.5
Compound (SMILES): COc1cnc(-c2c(OC)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: DBLGDVQGUGDNDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.45, ALogP 3.75, HBA 7, HBD 1, PSA 95.46, QED 0.43
Compound (SMILES): COc1ncc(-c2cccnc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: KXPIWOKFJNDYEG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.42, ALogP 3.25, HBA 7, HBD 1, PSA 99.12, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc(C)nc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: IRCDXLQCSSEHLM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.44, ALogP 3.55, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(C)cnc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: ZBFFVKAVOLWHAN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.44, ALogP 3.3, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): COc1ncc(-c2cccnc2C(C)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: PUEMFOUUPWVBNC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.44, ALogP 3.81, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): COc1ncc(-c2cccnc2C(F)(F)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: GLCDSOTUGOEINO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.4, ALogP 3.8, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VAKSCAGQAFHWEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VLTNDUTWQAZZNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.4, ALogP 4.29, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): Oc1ccccc1CNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YZGYKMFGKGZXTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 146.19 nM (pChEMBL 6.829999923706055)
Descriptors: MW 347.46, ALogP 4.02, HBA 4, HBD 3, PSA 57.18, QED 0.59
Compound (SMILES): Oc1ccccc1CNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PXIRZFSARGCTPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 131.13 nM (pChEMBL 6.880000114440918)
Descriptors: MW 361.49, ALogP 4.41, HBA 4, HBD 3, PSA 57.18, QED 0.55
Compound (SMILES): Oc1ccccc1CNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OAZWZTVBEQJENH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 252.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.52, ALogP 4.8, HBA 4, HBD 3, PSA 57.18, QED 0.5
Compound (SMILES): Oc1ccccc1CNCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LQAGILIRBJKYDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 25.15 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.57, ALogP 5.58, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): Oc1ccccc1CNCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZYEZHQVZVSWGMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 417.6, ALogP 5.97, HBA 4, HBD 3, PSA 57.18, QED 0.34
Compound (SMILES): Oc1ccccc1CNCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DHSGJXAHIBZFFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 445.65, ALogP 6.75, HBA 4, HBD 3, PSA 57.18, QED 0.25
Compound (SMILES): Oc1ccccc1CNCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: HTFBKDDAHNIJIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 22.49 nM (pChEMBL 7.650000095367432)
Descriptors: MW 381.91, ALogP 4.67, HBA 4, HBD 3, PSA 57.18, QED 0.54
Compound (SMILES): Oc1ccccc1CNCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IIJOMUMHOGODMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 43.32 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.93, ALogP 5.06, HBA 4, HBD 3, PSA 57.18, QED 0.49
Compound (SMILES): Oc1ccccc1CNCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: DZCWPLOFGHBGEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.96, ALogP 5.45, HBA 4, HBD 3, PSA 57.18, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: UWBZTHUXMSEFAN-VKZBBUAVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 904.91, ALogP 1.81, HBA 9, HBD 11, PSA 313.65, QED 0.05
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(C)=O
InChIKey: KBNRQPHHSXDOFA-FZXQTVITSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 921.9, ALogP 0.28, HBA 10, HBD 12, PSA 342.75, QED 0.04
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1cccnc1)NC(C)=O
InChIKey: OUDXTSFKZWIWFG-GWMHSOKVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 940.95, ALogP 1.06, HBA 10, HBD 11, PSA 318.34, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O
InChIKey: PHMZHIHAQDFNPM-LMOWZDLESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of pre-activated human GST-His6-tagged IGF-1R expressed in Sf9 cells using Ac-EAEDEPEGDYFEWLE-NHMe as substrate after 25 mins by luminescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 907.87, ALogP -0.11, HBA 10, HBD 12, PSA 342.75, QED 0.04
Compound (SMILES): COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1
InChIKey: CLYYUOMSXIPPJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-CMKMFDCUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-FRVJLOGJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2
InChIKey: OGRAMAAKQPETEE-TYZWSJGGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 3.63, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1
InChIKey: DZMMGSFVLBBPIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3O)cc2c1
InChIKey: SDWZWUUOXFFJSA-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 266.3, ALogP 4.54, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2
InChIKey: GXJSAHXNLJFDPO-CGBXWHSCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 4.66, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1
InChIKey: OAMUEWCGJSSPRS-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 250.3, ALogP 4.84, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1
InChIKey: LYELQAFKYBUWAN-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(OC)cc3O)cc2c1
InChIKey: VSRAHYZSNLDBKG-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): Oc1ccccc1CNCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QFULVZFCCVVSSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.07, ALogP 7.01, HBA 4, HBD 3, PSA 57.18, QED 0.25
Compound (SMILES): Oc1ccccc1CNCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: YNMJBNMTGPFCKD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.02, ALogP 6.23, HBA 4, HBD 3, PSA 57.18, QED 0.33
Compound (SMILES): Oc1ccccc1CNCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KGRWZINXJXJSOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 10.48 nM (pChEMBL 7.980000019073486)
Descriptors: MW 452.04, ALogP 6.62, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): Oc1ccccc1CNCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KSFLJDVWZWUKRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.1, ALogP 7.41, HBA 4, HBD 3, PSA 57.18, QED 0.22
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FJPIMKXINVWPJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.67, ALogP 6.33, HBA 4, HBD 2, PSA 40.19, QED 0.32
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QYEGQBBNFVLNBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 458.69, ALogP 6.72, HBA 4, HBD 2, PSA 40.19, QED 0.28
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QDAAXOQEIPAFJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 472.72, ALogP 7.11, HBA 4, HBD 2, PSA 40.19, QED 0.25
Compound (SMILES): CCN(CC)c1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PJRLIZPQYQHGHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 486.75, ALogP 7.5, HBA 4, HBD 2, PSA 40.19, QED 0.22
Compound (SMILES): c1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc1
InChIKey: XMOSBLJPEBOIEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 416.61, ALogP 6.05, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N(C)[C@H](CCCCN)C(=O)O)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: GYOYQEPTCVDBLP-FTNGLENOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B using Z-Phe-Arg-MCA as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorimetric analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 612.72, ALogP 1.4, HBA 8, HBD 6, PSA 193.73, QED 0.16
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N[C@H](CO)CCCNC(=N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: LRHLULGPZSFCCN-VOTIHEBESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B using Z-Phe-Arg-MCA as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorimetric analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.73, ALogP 0.1, HBA 8, HBD 9, PSA 221.33, QED 0.08
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC(C=O)CCCNC(=N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: GNEMRCVXTBTWCG-NBJYBXKZSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig pancreas trypsin type IX-S using Boc-Gln-Ala-Arg-MCA substrate by 7-amino-4-methylcoumarin release based spectrofluorometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 610.71, ALogP 0.3, HBA 8, HBD 8, PSA 218.17, QED 0.06
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(O)CC(F)(F)C1
InChIKey: NCXJWNAKIMMZOC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCHR1
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 504.94, ALogP 5.32, HBA 7, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2C1
InChIKey: ZMESIFWTXLNVHD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 receptor expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.54, ALogP 5.79, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): C[C@@H](CNCc1ccccc1)N1C[C@H](CCCNC(=N)N)N(CCc2cccc(F)c2)C1=S
InChIKey: DSJVYEAOYVHUJW-CVDCTZTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK 293T cells assessed as inhibition of MCH-induced Ca2+ mobilization after 10 mins by FLIPR assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 470.66, ALogP 3.08, HBA 3, HBD 4, PSA 80.41, QED 0.17
Compound (SMILES): CN(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: OIXHCOCAJATYQP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.44, ALogP 3.18, HBA 5, HBD 1, PSA 62.91, QED 0.83
Compound (SMILES): CCN(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: HYYHWRBHSOQRNP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 359.47, ALogP 3.57, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): CCCN(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: WBSLVXHTQKCPCU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 373.49, ALogP 3.96, HBA 5, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): CCCCN(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: OYSISJFKVUIECM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 387.52, ALogP 4.35, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): CC(C)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: OGCSNFFNLCCVLC-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 373.49, ALogP 3.95, HBA 5, HBD 1, PSA 62.91, QED 0.76
Compound (SMILES): O=c1c(CN(CCO)c2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: MFYXTOVZWFWRJU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 407.51, ALogP 4.75, HBA 5, HBD 1, PSA 62.91, QED 0.58
Compound (SMILES): O=c1c(CN(CCO)C2CCCCC2)coc2cccc(OCC3CCCCC3)c12
InChIKey: BTBZYRIJYGXTNK-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.56, ALogP 4.88, HBA 5, HBD 1, PSA 62.91, QED 0.67
Compound (SMILES): O=c1c(CN(CCO)CC2CCCCC2)coc2cccc(OCC3CCCCC3)c12
InChIKey: MHGTXKGCDDUMDE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.59, ALogP 5.13, HBA 5, HBD 1, PSA 62.91, QED 0.6
Compound (SMILES): O=c1c(CN(CCO)Cc2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: CBWLWRZOXVZQDH-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 421.54, ALogP 4.75, HBA 5, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): Cc1ccc(CN(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: CGRLIJVNZSOVAK-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 435.56, ALogP 5.06, HBA 5, HBD 1, PSA 62.91, QED 0.51
Compound (SMILES): O=c1c(CN(CCO)Cc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: GYKLAJKYSFJKJS-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.54, ALogP 4.45, HBA 6, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1ccc(CN(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: CIKZMPURHIJKKP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.56, ALogP 4.76, HBA 6, HBD 1, PSA 72.14, QED 0.48
Compound (SMILES): O=c1c(CN(CCO)Cc2ccc(Cl)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: DBPJFCWACKLJGC-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 455.98, ALogP 5.4, HBA 5, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): O=c1c(CN(CCO)Cc2ccncc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: UAYBUNZCRIBZLD-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.53, ALogP 4.14, HBA 6, HBD 1, PSA 75.8, QED 0.56
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccccc12
InChIKey: CMPYJCKDXNDOGF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ncccc12
InChIKey: LADIDEKFWKOIAL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccncc12
InChIKey: WMHOCZAKJFCHBH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1cc(-c2ccncc2)cc2cnccc12
InChIKey: CGIUQTLYFGDGTD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76