lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NCCOc1ccccc1/C=C/CNC(C)=O)C(=O)N(C)CC(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: GZMJBNSYTDELLF-ODPMVMEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 551.69, ALogP 1.64, HBA 6, HBD 4, PSA 142.86, QED 0.22
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCC[C@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-DNQXCXABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: YCFXVRPRVAOADN-ZEQRLZLVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.64, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CO)C1=O
InChIKey: VSYIVGXJBAJWQA-YADHBBJMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 0.26, HBA 6, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CCCCN)C1=O
InChIKey: JHXHZLYNFQZEDP-LOSJGSFVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.68, ALogP 1.4, HBA 6, HBD 4, PSA 125.79, QED 0.42
Compound (SMILES): CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](CCC(=O)O)C1=O
InChIKey: KLDXRARCNIPLDX-XZOQPEGZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 1.14, HBA 6, HBD 4, PSA 137.07, QED 0.46
Compound (SMILES): CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](Cc2ccccc2)C1=O
InChIKey: BZIKCOOHXAVETB-IZLXSDGUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 542.68, ALogP 2.51, HBA 5, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCCC[C@H]1NC(=O)CN(C)C(=O)[C@H](CCC)NCCOc2ccccc2CCCNC1=O
InChIKey: MNXXIGLXENLOEX-RTWAWAEBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.62, ALogP 2.02, HBA 5, HBD 3, PSA 99.77, QED 0.62
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O
InChIKey: IHPKBGRMJNCAJW-BJKOFHAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.64, ALogP 1.78, HBA 6, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](CO)NC(=O)CN(C)C1=O
InChIKey: XBVQWMCFDLASOQ-ZWKOTPCHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP -0.18, HBA 6, HBD 4, PSA 120, QED 0.52
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CN(C)C1=O
InChIKey: QEUQKYZFOUSEAW-MOPGFXCFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.57, ALogP 0.69, HBA 6, HBD 4, PSA 137.07, QED 0.49
Compound (SMILES): c1ccc(Cc2ccccc2OC2CCNCC2)cc1
InChIKey: FZBQOBOSIQUVSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 267.37, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1CCN(c2nc(N3CCCC3)c3cnn(C)c3n2)CC1
InChIKey: DFBFDRZHAVAEKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 301.4, ALogP 0.72, HBA 7, HBD 0, PSA 53.32, QED 0.81
Compound (SMILES): NC1=NC(c2ccccc2)n2c(nc3ccccc32)N1
InChIKey: INKZIWWVJYBNOA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 263.3, ALogP 2.32, HBA 5, HBD 2, PSA 68.23, QED 0.71
Compound (SMILES): Cc1cccc2c(CCN)cn(Cc3ccccc3)c12
InChIKey: WZYLEAJVJMZIFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 264.37, ALogP 3.5, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2nnnn12
InChIKey: RGFBLHAWTZMUAK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.35, ALogP 1.33, HBA 7, HBD 0, PSA 59.21, QED 0.53
Compound (SMILES): OCCN1CCN(c2ncnc3sccc23)CC1
InChIKey: RMZULTRHWHVHDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.35, ALogP 0.81, HBA 6, HBD 1, PSA 52.49, QED 0.89
Compound (SMILES): CNCC(O)CN1c2ccccc2C2CCCCC21
InChIKey: CLEGTFPJUAEKOX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.38, ALogP 2.11, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): c1ccc2c(c1)nc1n(CCN3CCCCC3)cnn21
InChIKey: YRYLHJCFIVNEIH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.35, ALogP 2.17, HBA 5, HBD 0, PSA 38.36, QED 0.73
Compound (SMILES): c1ccc2c(N3CCN(C4CCCC4)CC3)ncnc2c1
InChIKey: SDYJUASJEOPULH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 282.39, ALogP 2.69, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): c1ccc2c(c1)n(CCN1CCCCC1)c1ncnn21
InChIKey: MMWJPRSBOSCWBE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 269.35, ALogP 2.17, HBA 5, HBD 0, PSA 38.36, QED 0.73
Compound (SMILES): CC(C)NCc1ccc(-c2ccccc2)o1
InChIKey: WPPQAAJWSRLDOO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 215.3, ALogP 3.44, HBA 2, HBD 1, PSA 25.17, QED 0.84
Compound (SMILES): OC(CNC1CC1)Cn1c2ccccc2c2ccccc21
InChIKey: VRGIOLYGCLOIJI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.37, ALogP 2.91, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): NCCSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIKey: URWAMRSFMYPXOS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.45, ALogP 3.37, HBA 5, HBD 1, PSA 56.73, QED 0.86
Compound (SMILES): NCCc1ccccc1Oc1ccccc1
InChIKey: OZUNHSMQAVTNLW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 213.28, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIKey: CUASLCBQDHQLQA-RGULYWFUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 771.2, ALogP 10.53, HBA 9, HBD 2, PSA 134.02, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIKey: ZIJJQGPQSLTPOR-JXCIPMFESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 819.25, ALogP 11.2, HBA 9, HBD 2, PSA 134.02, QED 0.03
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIKey: PINSGSJATWCAAB-USCBXLHKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 815.22, ALogP 10.75, HBA 9, HBD 2, PSA 134.02, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIKey: SOZIXHPIILNOJN-IWSHAHEXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 900.32, ALogP 9.88, HBA 11, HBD 4, PSA 200.42, QED 0.03
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: WROWZYAJCPLVQC-ULNSLHSMSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 646.93, ALogP 5.91, HBA 9, HBD 4, PSA 165.25, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCC
InChIKey: ZWXWXCXNGRNHTA-CEUYOYMZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 703.04, ALogP 7.47, HBA 9, HBD 4, PSA 165.25, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIKey: MFNWTMUFWRWXIM-AEKUSUEZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 815.26, ALogP 10.59, HBA 9, HBD 4, PSA 165.25, QED 0.03
Compound (SMILES): CCOCCOCCOCCCNCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CNCCCOCCOCCOCC
InChIKey: OOPZRAWFTCGPMQ-PVHODMMVSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 744.9, ALogP -1.84, HBA 17, HBD 6, PSA 244.69, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CNCCCOCCOCCOCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QORAYKWOIWEGEG-RTOKGZNSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 752.03, ALogP 3.59, HBA 13, HBD 5, PSA 204.97, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CNCCCOCCOCCOCCCN)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: IQKRUWFHPMJWPE-CEUYOYMZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 781.07, ALogP 2.92, HBA 14, HBD 6, PSA 230.99, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CNCCCNCCCCNCCCN)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: FIGWMFYUXCNXCY-CEUYOYMZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 763.1, ALogP 2.83, HBA 13, HBD 8, PSA 227.36, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZGCMLUOCMJXQOL-FSSWDIPSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 520.73, ALogP 2.99, HBA 8, HBD 5, PSA 159.18, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: BKWASELTCRREJK-FSSWDIPSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 520.73, ALogP 2.99, HBA 8, HBD 5, PSA 159.18, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: XMGGLTFFCBNDCS-VXKWHMMOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 504.73, ALogP 3.72, HBA 8, HBD 3, PSA 127.95, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: ZMXBQHMORVPEQZ-GOTSBHOMSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.76, ALogP 4.11, HBA 8, HBD 3, PSA 127.95, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: ARHPFTMJQUADHN-VXKWHMMOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.73, ALogP 3.72, HBA 8, HBD 3, PSA 127.95, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: UTDFZJQNGALVIT-GOTSBHOMSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.76, ALogP 4.11, HBA 8, HBD 3, PSA 127.95, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC(C)(C)[C@@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: SKSDWZSMRZFLKV-GWELZFCUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 801.23, ALogP 9.89, HBA 10, HBD 3, PSA 154.25, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC(C)(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: OWUGZJJNOSYSTR-RRRSLPDISA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 787.2, ALogP 9.8, HBA 9, HBD 4, PSA 165.25, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: CPHJJSDJSJBIOD-XWTVRQILSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 773.18, ALogP 9.42, HBA 9, HBD 4, PSA 165.25, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCC(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: UUINSZUMEMLJHU-AMAPPZPBSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 758.16, ALogP 10.18, HBA 9, HBD 2, PSA 128.23, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](C[Se]C[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JERMHGJUFLTPSB-XWTVRQILSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB induction measured soluble alkaline phosphatase after 12 hrs by spectrophotometric analysis
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 820.07
Compound (SMILES): NC(=O)C(=O)N1CC2CC(CN(C(=O)CN3CCC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)C2)C1
InChIKey: GYKBTRGURQALMY-XWTGJVNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 576.08, ALogP 0.55, HBA 6, HBD 2, PSA 150.19, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CC2CC(CN(C(=O)CN3CCC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)C2)C1
InChIKey: OVTZCJMBTGSAOF-KXXGJQBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 583.13, ALogP 1.5, HBA 6, HBD 1, PSA 124.17, QED 0.55
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)CN(C(=O)C1CCNCC1)C2
InChIKey: NZRHDVMONPQDTQ-HTLZXYJSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 616.18, ALogP 2.07, HBA 6, HBD 2, PSA 119.13, QED 0.51
Compound (SMILES): Nc1n[nH]cc1C(=O)N1CC2CC(CN(C(=O)CN3CCC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)C2)C1
InChIKey: ANLHUSPUHZKQAT-XCNDVJPKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 614.13, ALogP 1.69, HBA 7, HBD 3, PSA 161.8, QED 0.38
Compound (SMILES): C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: PUVCWOYYOGTJQF-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 535.67, ALogP 3.04, HBA 9, HBD 2, PSA 106.31, QED 0.35
Compound (SMILES): COc1ccc(Nc2ncc3ccc(-c4ccccc4OC)n3n2)cc1
InChIKey: LHHGPWPUBLDJPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 346.39, ALogP 4.16, HBA 6, HBD 1, PSA 60.68, QED 0.59
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn12
InChIKey: VFKPLCLOSWACIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 429.48, ALogP 3.62, HBA 7, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nn12
InChIKey: HYQLNTYXAJMFSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 423.5, ALogP 3.4, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12
InChIKey: WGISNQGRTXXQPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 401.47, ALogP 3.99, HBA 7, HBD 1, PSA 63.92, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C[C@H](C)O)CC4)cc3)nn12
InChIKey: XBUQQHQVIVLQAQ-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 458.57, ALogP 3.65, HBA 8, HBD 2, PSA 78.16, QED 0.44
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3cccc(N4CCOCC4)c3)nn12
InChIKey: VJIKTTNMNOTLSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 401.47, ALogP 3.99, HBA 7, HBD 1, PSA 63.92, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3cccc(N4CCN(C)CC4)c3)nn12
InChIKey: HZDPYDDFQSGPAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3cccc(N4CCN(C[C@H](C)O)CC4)c3)nn12
InChIKey: LPIVFMVCIWTQEK-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 458.57, ALogP 3.65, HBA 8, HBD 2, PSA 78.16, QED 0.44
Compound (SMILES): C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1
InChIKey: SZRIHXIBDWPIKZ-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.66, ALogP 3.18, HBA 9, HBD 2, PSA 106.31, QED 0.34
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C[C@H](C)O)CC4)c(F)c3)nn12
InChIKey: MBYILQJHVBMZBA-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.56, ALogP 3.79, HBA 8, HBD 2, PSA 78.16, QED 0.42
Compound (SMILES): C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2F)CC1
InChIKey: AERRKJAGWKRHEZ-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 581.72, ALogP 3.86, HBA 9, HBD 3, PSA 115.1, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1
InChIKey: DSCDGGNZDOEWPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 509.61, ALogP 3.43, HBA 8, HBD 1, PSA 86.08, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2Cl)CC1
InChIKey: YKWILWXFQSULJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.07, ALogP 3.94, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nn12
InChIKey: DDQSSRAAUWYLCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 432.5, ALogP 4.04, HBA 7, HBD 1, PSA 57.93, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)nn12
InChIKey: JQZXQAHNRZXEAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.96, ALogP 4.55, HBA 7, HBD 1, PSA 57.93, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)CC1
InChIKey: RIKZRUCSTZUNOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 519.68, ALogP 3.97, HBA 8, HBD 2, PSA 94.87, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2F)CC1
InChIKey: DYDMXIWYULAKCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.67, ALogP 4.11, HBA 8, HBD 2, PSA 94.87, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2Cl)CC1
InChIKey: DWAWSDBNWWEXEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.12, ALogP 4.62, HBA 8, HBD 2, PSA 94.87, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)cn1
InChIKey: AUBMHGIYZLILEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 415.5, ALogP 3.3, HBA 8, HBD 1, PSA 70.82, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nn23)cn1
InChIKey: BMRWKIYVKWSZAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.49, ALogP 3.43, HBA 8, HBD 1, PSA 70.82, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23)cn1
InChIKey: IKEZDZFCQUVLLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 449.95, ALogP 3.95, HBA 8, HBD 1, PSA 70.82, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c(Cl)c2)CC1
InChIKey: RJSFPBZAQWNTND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 526.07, ALogP 3.94, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): C[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: QSAUPKPUCQZYSW-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 534.69, ALogP 4.1, HBA 8, HBD 2, PSA 103.07, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(C[C@H](C)O)CC4)cc3)nn12
InChIKey: DAFXRPXUCAFTRI-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.58, ALogP 4.71, HBA 7, HBD 2, PSA 74.92, QED 0.42
Compound (SMILES): C[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)CC1
InChIKey: ZVEIHLPLPNRAHW-NRFANRHFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.74, ALogP 4.78, HBA 8, HBD 3, PSA 111.86, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(C[C@H](C)O)CC5)cc4)nn23)cn1
InChIKey: DIGUSWNOUFBFFJ-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.57, ALogP 4.1, HBA 8, HBD 2, PSA 87.81, QED 0.43
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](CCCN)NC(=O)CN(C)C1=O
InChIKey: KEIVZWATTXRAGZ-UXHICEINSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 0.57, HBA 6, HBD 4, PSA 125.79, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: ZIWNXCOMNBPCJZ-RCXJIHSJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GSHR1a transfected in HEK293 cell membranes after 30 mins by microplate scintillation and luminescence counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 522.69, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: TUFREBLXGZQYFP-DJCWJLACSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 522.69, ALogP 2.71, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: RUNJTEIQKHMZSW-ZOSUSCCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 506.65, ALogP 2.07, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: HVNSCQHWQRWMCW-IEZKXTBUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.66, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O
InChIKey: HVNSCQHWQRWMCW-GVXSCFBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.66, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: LJTYTDRCLZRSMN-FGCOXFRFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.64, ALogP 2.12, HBA 5, HBD 4, PSA 108.56, QED 0.52
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: QTYKFOHHZIMYIT-SBPKXREESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.72, ALogP 3.14, HBA 5, HBD 4, PSA 108.56, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: AHLASMIVHIZXPP-RCUSWNFXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 550.74, ALogP 3.39, HBA 5, HBD 4, PSA 108.56, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: CKKKPTDEQLCSDS-WMSJLGCSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 536.72, ALogP 3.1, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: UKTFKKQZZNIQCZ-QIDJRYDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 557.14, ALogP 3.36, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): CCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: QSWZCBJMPATZGX-YTFNCPKPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 540.68, ALogP 2.99, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): CC(C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: XGOUIBKZLDCMGX-SUNQPCDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 540.68, ALogP 2.84, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: OJESPZZSUUGAKK-IWSNZJKDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.71, ALogP 3.23, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: ARLDXWFDMIMAAS-ABNZCKJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.12, ALogP 3.11, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2O1
InChIKey: ZNYRUNOEPRPORZ-SUNQPCDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 520.67, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: RGRCEZBNFKRETF-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.64, ALogP 2.21, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2cccc(F)c2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: ADIOQAYPSGHDFT-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.64, ALogP 2.21, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: QPKPRCCPPDTWIJ-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 524.64, ALogP 2.21, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
InChIKey: UMRFQLWVRFCHER-OXTYCOSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.64, ALogP 3.09, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3ccccc3CCCNC2=O)cc1
InChIKey: ZPEDBCLQAZTDDB-RMXYQJDTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.67, ALogP 2.38, HBA 5, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): Cc1cc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)ccc1F
InChIKey: JUOIJNCKYQXFOF-BJYFBGGTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 552.69, ALogP 2.91, HBA 5, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): C[C@@H]1CN[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: AOGQBFWFOJRISL-SLPFSQKISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 580.75, ALogP 3.77, HBA 5, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: FEXYGSIUWVGOJH-JVSAHFFESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.65, ALogP 2.65, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: RDONEVHLXOBAHH-SCDRESIJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.67, ALogP 3.04, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NCCCC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIKey: IBAKCVVTOJIOEN-ZIXQQCMUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.66, ALogP 2.81, HBA 4, HBD 3, PSA 90.54, QED 0.59