lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: JNTKKFNAZFFUOB-XFXZXTDPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 495.67, ALogP 6.07, HBA 3, HBD 3, PSA 82.35, QED 0.2
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: VBCZGNUFSTWKJO-RAXLEYEMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.57, ALogP 5.16, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCCCN(C/C(Cl)=C\c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZBYKLSYIJVULOQ-PTGBLXJZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.02, ALogP 5.73, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCCCCCN(C/C(Cl)=C\c1ccccc1)C(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: MQQRWOBGOLHEJR-LWEGYUNWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.97, ALogP 5.42, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): C/C(=C/c1ccccc1)CN(CCCCCN)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FKQWUEMIQYIXGE-QOCHGBHMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.6, ALogP 5.55, HBA 2, HBD 2, PSA 62.12, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CN(CCCCCN)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: WYTGBBCSABEMGY-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.66, ALogP 5.49, HBA 3, HBD 2, PSA 65.36, QED 0.32
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIKey: LZDGUDVPKCSOIH-XMMPIXPASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 389.54, ALogP 3.87, HBA 3, HBD 2, PSA 72.35, QED 0.52
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIKey: LZDGUDVPKCSOIH-DEOSSOPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 389.54, ALogP 3.87, HBA 3, HBD 2, PSA 72.35, QED 0.52
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: FCYDDJQPANALIH-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.58, ALogP 4.38, HBA 3, HBD 2, PSA 72.35, QED 0.46
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KRZFZZQJEBYSLN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 377.53, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.48
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: HLBUOSFAIUBECA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.66, ALogP 5.94, HBA 3, HBD 3, PSA 82.35, QED 0.21
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HEJCBRXAJKBBLU-NRFANRHFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 378.52, ALogP 3.2, HBA 3, HBD 3, PSA 88.14, QED 0.47
Compound (SMILES): NCCCCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CC=CCC2)CC1
InChIKey: INNLZENSZBQEAB-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.62, ALogP 5.85, HBA 3, HBD 1, PSA 55.56, QED 0.4
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cccc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: BWSKSWFFFBIMRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1 after 10 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 486.36, ALogP 6.14, HBA 4, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIKey: YEBIAMGZPKOWOL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1 after 10 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.36, ALogP 6.14, HBA 4, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: QHFIVRUGDPOWOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP after 10 mins
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 554.36, ALogP 7.16, HBA 4, HBD 2, PSA 75.99, QED 0.3
Compound (SMILES): O=C(O)COc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1OCc1ccccc1
InChIKey: YEZSSEUKBVVUDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1 after 10 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.37, ALogP 5.12, HBA 4, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): O=C(O)COc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: VEHIDJYYFFEDCM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1 after 10 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 486.36, ALogP 6.14, HBA 4, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): NCCCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: WHMJNEOYWVFOBT-CLCOLTQESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.04, ALogP 6.12, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCCCCN)C(=O)c1cc2cc(O)ccc2[nH]1
InChIKey: QAXDSQCFOWMWDM-XDJHFCHBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.54, ALogP 4.94, HBA 3, HBD 3, PSA 82.35, QED 0.42
Compound (SMILES): NCCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: NOVUVCIJOCGEDX-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 391.56, ALogP 5.04, HBA 2, HBD 2, PSA 62.12, QED 0.42
Compound (SMILES): NCCCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: HMTWRDDZQWHNDN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.68, ALogP 6.33, HBA 3, HBD 3, PSA 82.35, QED 0.18
Compound (SMILES): CC(Cc1ccccc1)CN(CCCCCCN)C(=O)c1cc2cc(O)ccc2[nH]1
InChIKey: QPEGNJQCCVYSFY-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 407.56, ALogP 4.71, HBA 3, HBD 3, PSA 82.35, QED 0.4
Compound (SMILES): NCCCCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: GPESEFZMRVAUGQ-QQTULTPQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 466.07, ALogP 6.51, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NCCCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DRCJEADSHZHTSV-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.59, ALogP 5.43, HBA 2, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): NCCCCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: QALNPRNSRRINJA-NTCAYCPXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.62, ALogP 5.94, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CRXBLMIVMQUQBT-IADYIPOJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 546.2, ALogP 8.07, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: PASWAGSVYIKPCT-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 545.77, ALogP 7, HBA 4, HBD 2, PSA 80.58, QED 0.27
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: RHHFEVOGRBSEML-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 651.89, ALogP 8.3, HBA 5, HBD 3, PSA 100.81, QED 0.14
Compound (SMILES): CCOc1cc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)ccc1OC
InChIKey: DPVIKABSFORINW-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 559.8, ALogP 7.39, HBA 4, HBD 2, PSA 80.58, QED 0.24
Compound (SMILES): CCOc1cc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)ccc1OC
InChIKey: YKWPMHDNQNWWAS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 665.92, ALogP 8.69, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3F)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: AMKOEUKZHYTCTR-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 503.71, ALogP 7.12, HBA 2, HBD 2, PSA 62.12, QED 0.33
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3F)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: BMQKGKGCMMZMEG-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 609.83, ALogP 8.42, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: QRZCPURBJCFYFS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 543.75, ALogP 6.77, HBA 4, HBD 2, PSA 88.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: ALEPAKIZRXGWQO-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 649.88, ALogP 8.07, HBA 5, HBD 3, PSA 108.65, QED 0.13
Compound (SMILES): Cc1cccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)c1
InChIKey: XOPULFUXQZGWPS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 499.74, ALogP 7.29, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): Cc1cccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)c1
InChIKey: UQSKRIYMIAGQFF-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)n[nH]c1O
InChIKey: BYBCGGBFIRCZOR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.83, ALogP 3.95, HBA 6, HBD 5, PSA 148.26, QED 0.32
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3Br)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: MKHQXXMBKBWNLU-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 564.61, ALogP 7.75, HBA 2, HBD 2, PSA 62.12, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: PKEDTJCBPAOIAW-JXMROGBWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 541.78, ALogP 7.51, HBA 3, HBD 2, PSA 71.35, QED 0.26
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccn3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: FAGDSQUHXREKBQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 486.7, ALogP 6.38, HBA 3, HBD 2, PSA 75.01, QED 0.37
Compound (SMILES): COc1cc(O)ccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: IZYHZKBKUWLBPO-FNORWQNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 557.78, ALogP 7.21, HBA 4, HBD 3, PSA 91.58, QED 0.23
Compound (SMILES): COc1cc(Br)c(/C=C/CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: GPQMZEWRRBFAKD-VOTSOKGWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 756.83, ALogP 9.58, HBA 5, HBD 3, PSA 100.81, QED 0.12
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccncc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: KDIQFUMLEPFRNV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.7, ALogP 6.38, HBA 3, HBD 2, PSA 75.01, QED 0.37
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3Cl)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: QHKRFPAAIXWIKU-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 520.16, ALogP 7.64, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3Cl)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: GLXIDQAFNJQBTM-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 626.29, ALogP 8.94, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): COc1cc(Cl)c(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: CAGGFSBFLDCAIQ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 580.21, ALogP 7.66, HBA 4, HBD 2, PSA 80.58, QED 0.24
Compound (SMILES): COc1cc(Cl)c(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: BIPSMDWSUSSJDS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 686.34, ALogP 8.95, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): NC1CCC(CC2CCC(N(CCc3c(F)cccc3Cl)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CUTNJBIQWQWFPF-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 552.18, ALogP 7.82, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(F)cccc3Cl)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: ZQPNUHLMKKJBQM-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 644.28, ALogP 9.07, HBA 3, HBD 3, PSA 82.35, QED 0.15
Compound (SMILES): N#Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: PMAJNVPVYOIUQZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 510.73, ALogP 6.86, HBA 3, HBD 2, PSA 85.91, QED 0.33
Compound (SMILES): N#Cc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: ZGUGVYGIVPYDMM-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 616.85, ALogP 8.15, HBA 4, HBD 3, PSA 106.14, QED 0.16
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(Cl)cccc3Cl)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: UOXNPRGCUZZVNH-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 554.61, ALogP 8.29, HBA 2, HBD 2, PSA 62.12, QED 0.28
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(Cl)cccc3Cl)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: HXMKUPKOACAOKF-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 660.73, ALogP 9.59, HBA 3, HBD 3, PSA 82.35, QED 0.15
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(F)cccc3F)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: MDPRWHYKNIZZPB-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 521.7, ALogP 7.26, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3c(F)cccc3F)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: JUMSMUNNVHJXRS-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 627.82, ALogP 8.56, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): C=C(Br)CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: RYCWICTVUONLAS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.55, ALogP 6.69, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)COc3ccc4ccccc4c3)CC2)CC1
InChIKey: IKCCMERSPGFYKB-OFWBYEQRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 545.17, ALogP 7.79, HBA 3, HBD 1, PSA 55.56, QED 0.3
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: JNXWMNOPMMPNFU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.72, ALogP 6.99, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): N[C@H]1CC[C@H](C[C@H]2CC[C@H](N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CRXBLMIVMQUQBT-SXQHKHJISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 546.2, ALogP 8.07, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NC1CCC(CC2CCC(N(C/C=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: LARYQDQZTRPLKM-JXMROGBWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 511.75, ALogP 7.5, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): COc1cc(Br)c(CN(C(=O)CCCc2c[nH]c3ccccc23)[C@H]2CC[C@@H](C[C@H]3CC[C@@H](N)CC3)CC2)cc1OC
InChIKey: BAXFRVBZDPKKBM-UJWFOCJPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 624.66, ALogP 7.77, HBA 4, HBD 2, PSA 80.58, QED 0.23
Compound (SMILES): CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
InChIKey: IDSZXCFCCNVXER-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 3.53, HBA 4, HBD 2, PSA 72.42, QED 0.75
Compound (SMILES): COc1cc(Br)c(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)[C@H]2CC[C@@H](C[C@H]3CC[C@H](N)CC3)CC2)cc1OC
InChIKey: YMTLLYLNFVKNJU-POBRJONFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 730.79, ALogP 9.06, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: YSPWEELHUIIWRT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 514.54, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): CC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21
InChIKey: BGJFZAXJWZHLTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.46, ALogP 4.98, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: AESDVUXZXPNTFN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.55, ALogP 4.16, HBA 2, HBD 4, PSA 98, QED 0.18
Compound (SMILES): CC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: VXDYCDVGFJGRIT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.45, ALogP 5.69, HBA 1, HBD 2, PSA 36.02, QED 0.59
Compound (SMILES): CCC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: YTXMUOSDKIUWKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 6.08, HBA 1, HBD 2, PSA 36.02, QED 0.53
Compound (SMILES): CCC1(CC(O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: REOSGJSLYJEKCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.51, ALogP 6.26, HBA 2, HBD 2, PSA 59.81, QED 0.49
Compound (SMILES): CCC1(CC(O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21
InChIKey: CUMVJZLXAHCFDC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells transfected with MMTV luciferase reporter gene assessed as inhibition of dexamethasone-induced activation
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.48, ALogP 5.95, HBA 2, HBD 2, PSA 59.81, QED 0.53
Compound (SMILES): CCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCCc2ccccc21
InChIKey: LKWHUBUSWATGLU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.46, ALogP 5.47, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): CCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: AKRFUARLUXZAGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.48, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: LWARIAPUYJUPKK-JCGIZDLHSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 471.97, ALogP 2.85, HBA 6, HBD 3, PSA 100.43, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: YCMDRFHFKJJFQF-BHYGNILZSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 485.95, ALogP 2.94, HBA 6, HBD 3, PSA 117.5, QED 0.5
Compound (SMILES): CC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: XULBSIKQABBRCP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.46, ALogP 5.76, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C(N[C@H]1COC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: YGGDWBZARHRUFI-JKSUJKDBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Plasmin
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 443.91, ALogP 2.48, HBA 6, HBD 2, PSA 89.43, QED 0.63
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: UBBAAVPYXDEHOX-ZWKOTPCHSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 484.97, ALogP 2.31, HBA 6, HBD 2, PSA 100.51, QED 0.58
Compound (SMILES): CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: VCOPBIUVMSEQNG-ZWKOTPCHSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 514.99, ALogP 2.92, HBA 7, HBD 2, PSA 109.74, QED 0.53
Compound (SMILES): N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: PVTQDPKZDIWQRL-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.58, ALogP 4.55, HBA 2, HBD 4, PSA 98, QED 0.17
Compound (SMILES): CCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: YPEJQZNLCKSDCY-ZWKOTPCHSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 535.05, ALogP 2.11, HBA 7, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): CCC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: CNAHGVBTDVLLSD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 428.5, ALogP 6.01, HBA 3, HBD 2, PSA 45.15, QED 0.51
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: WSYDFYSRHSUITP-IADYIPOJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 588.24, ALogP 7.59, HBA 2, HBD 4, PSA 98, QED 0.14
Compound (SMILES): CC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: AEYUJQIHDRFOMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 414.47, ALogP 5.62, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: NIZOJDGLQSFHGZ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 527.76, ALogP 6.51, HBA 2, HBD 4, PSA 98, QED 0.18
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(C/C=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: PPWNEDOFJSFQAR-JXMROGBWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 553.8, ALogP 7.02, HBA 2, HBD 4, PSA 98, QED 0.15
Compound (SMILES): NCc1cccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: PNANAACSOMWZPA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 461.61, ALogP 6.33, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NCc1cccc(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: CBGMYMPDXRUKPX-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 411.55, ALogP 5.18, HBA 2, HBD 2, PSA 62.12, QED 0.4
Compound (SMILES): NCc1ccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: LBRUFMGBRCJUOL-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 461.61, ALogP 6.33, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NCc1ccc(CN(C/C=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: ANPURGCLFHDOSR-JXMROGBWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 437.59, ALogP 5.69, HBA 2, HBD 2, PSA 62.12, QED 0.33
Compound (SMILES): CC1CC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: XUJDLIZJTLPXCX-VAMRJTSQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 574.25, ALogP 8.56, HBA 2, HBD 2, PSA 62.12, QED 0.26
Compound (SMILES): CC1CC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: IKLPEMFMSKFWMF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.77, ALogP 7.48, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): NCCCN1CCN(CCCN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: JVESEOWTESJOMA-NFFVHWSESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 536.16, ALogP 4.96, HBA 4, HBD 2, PSA 68.6, QED 0.31
Compound (SMILES): NCCCN1CCN(CCCN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: OXRIVEVBBIWWPP-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.68, ALogP 3.88, HBA 4, HBD 2, PSA 68.6, QED 0.39
Compound (SMILES): Cc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1
InChIKey: DHLZHFIJSYWCJK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.5, ALogP 5.93, HBA 3, HBD 2, PSA 45.15, QED 0.53
Compound (SMILES): NC1CCCC(NC(=O)N[C@H]2CC[C@H](N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)C1
InChIKey: WXQHDORJTMLOBE-UMAAXOCLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): N[C@H]1CC[C@H](N(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: IQAHMMYQTATAQI-JBQZESRLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 450.03, ALogP 5.87, HBA 2, HBD 2, PSA 62.12, QED 0.45
Compound (SMILES): N[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: NBHBJMAKRVXUPR-HZCBDIJESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.54, ALogP 4.79, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): NCC1CCC(CN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: FNSWPCQCHDBPLU-ONUIUJJFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.08, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCC1CCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: JYJMXNAOFVREBW-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 417.6, ALogP 5.28, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)CC1
InChIKey: OBJKZHLLDXOKJG-JZVRUGAESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)C1
InChIKey: HGTDWWCHSJRKSY-XHPQRKPJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.21, ALogP 6.48, HBA 3, HBD 4, PSA 103.25, QED 0.22
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)C1
InChIKey: MZAFRLYMPQCVGG-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)C2)C1
InChIKey: SITGVIABEDNZGQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 635.85, ALogP 6.7, HBA 4, HBD 5, PSA 123.48, QED 0.13
Compound (SMILES): NC1CCCC(N(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: NSMZJUKYUMIAJD-JWGURIENSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 450.03, ALogP 5.87, HBA 2, HBD 2, PSA 62.12, QED 0.45
Compound (SMILES): NC1CCCC(N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: PWHUNEYTGAIZLZ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.54, ALogP 4.79, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WMWTYOKRWGGJOA-CENSZEJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 500.58, ALogP 4.43, HBA 6, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): NCC1CCCC(CN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: VCADRGFZMDROFP-ONUIUJJFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 478.08, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCC1CCCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: MVOCLUVYCDHXAF-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.6, ALogP 5.28, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCc3ccccc3)cc2)nc1
InChIKey: LUBVSQAMVPXMBJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 333.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)cc1
InChIKey: FARQYUHOSNLRKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 346.43, ALogP 3.91, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)cn1
InChIKey: RDWUBDSRHFANBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C)cc2)cc1O
InChIKey: BBINOZROCFCGOR-GFOWMXPYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.46, ALogP 6.09, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2cccc3ccccc23)cc1O
InChIKey: VEVIHFDYDQIEBJ-GWQXNCQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.49, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCC2)cc1O
InChIKey: WQDDSZLDQAHIIF-QRWMCTBCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 337.46, ALogP 5.45, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCCC2)cc1O
InChIKey: OEQJXSVWDWNCHK-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.49, ALogP 5.84, HBA 3, HBD 2, PSA 64.25, QED 0.67
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-BPGUCPLFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-QRWMCTBCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51