lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NC2CCNCC2)ccc1Cl
InChIKey: SVKRNRDUAUBXFN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.98, ALogP 4.45, HBA 3, HBD 3, PSA 53.16, QED 0.68
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCCNC2)ccc1Cl
InChIKey: OXQVQNQTPUBRKB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 400.99, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCNCC2)ccc1Cl
InChIKey: VPHJZPZBRPTDJE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.99, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl
InChIKey: VGXCGVFXXLXIIY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.98, ALogP 3.69, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2C[C@@H]3C[C@H]2CN3)ccc1Cl
InChIKey: FKPPLJXVWARJKB-XQIWWWIASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.99, ALogP 3.83, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CN2CCCCC2)c1Cl
InChIKey: NFYBLIIVAQYCEO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 400.99, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(CN2CCCCC2)cc1Cl
InChIKey: BIHKMLOTBGDVCT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.99, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1OC1CCNCC1
InChIKey: LGGAFCMETNCFKJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cccc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIKey: CQKVMIFANGYBEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain after 10 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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(-c2cccc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: BWSKSWFFFBIMRW-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: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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 non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP after 10 mins
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP after 10 mins
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
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 non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain after 10 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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 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 431.62, ALogP 5.94, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): Cc1oc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZYKINZZRJCNHSD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 2.94, HBA 4, HBD 2, PSA 57.51, QED 0.84
Compound (SMILES): Cc1sc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: GCHQTUDZKHWCSU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 387.59, ALogP 3.41, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc(OC2CCCNC2)ncc1Cl
InChIKey: KNRQOCOCTRFYGX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 404.94, ALogP 3.21, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1nnc(OC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: CMEYIJUPUDWXRI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.52, ALogP 2.86, HBA 5, HBD 2, PSA 76.14, QED 0.82
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 = 1400 nM (pChEMBL 5.849999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 649.88, ALogP 8.07, HBA 5, HBD 3, PSA 108.65, QED 0.13
Compound (SMILES): CSc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: IWOPRZMZQPHJTB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 531.81, ALogP 7.71, HBA 3, HBD 2, PSA 62.12, QED 0.26
Compound (SMILES): CSc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: JAPSCNJHUFHCNO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 637.93, ALogP 9, HBA 4, HBD 3, PSA 82.35, QED 0.14
Compound (SMILES): Cc1cccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)c1
InChIKey: XOPULFUXQZGWPS-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 = 22000 nM (pChEMBL 4.659999847412109)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): Cc1ccccc1CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: IDOPPNYMQVVOJO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 499.74, ALogP 7.29, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): Cc1ccccc1CN(C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: FKMGJEXXKIBPAS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): C=C(NNC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)C2CCCCC2C(=O)O)c1
InChIKey: HVJYSBVFYIUHFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 447.54, ALogP 3.91, HBA 4, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: IGDGYIYWBRKOHT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 499.74, ALogP 7.29, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): Cc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: RNVQXYVZSGHPHD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 486.7, ALogP 6.38, HBA 3, HBD 2, PSA 75.01, QED 0.37
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1Br
InChIKey: GFLHUCRKZNPWGK-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 594.64, ALogP 7.76, HBA 3, HBD 2, PSA 71.35, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZXXHOPIILTVLIT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Activity at vasopressin V1A receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.58, ALogP 2.75, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): c1ccc(-c2cc3ncccc3cn2)cc1
InChIKey: MNKQPAXKRYEBQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](NS(N)(=O)=O)C=C[C@@H]1OC(C)=O
InChIKey: HHTMGBZKMBVDFX-AEJSXWLSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.31, ALogP -1.44, HBA 7, HBD 2, PSA 134.02, QED 0.47
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1Br
InChIKey: FCVNTBUKCMGQRL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 700.76, ALogP 9.05, HBA 4, HBD 3, PSA 91.58, QED 0.14
Compound (SMILES): COc1cc(O)ccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: IZYHZKBKUWLBPO-FNORWQNLSA-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 = 2900 nM (pChEMBL 5.539999961853027)
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[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: MEDOEJBMXFGMBH-SOFGYWHQSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 650.7, ALogP 8.28, HBA 4, HBD 2, PSA 80.58, QED 0.21
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
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: 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 = 28000 nM (pChEMBL 4.550000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
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: 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 = 2100 nM (pChEMBL 5.679999828338623)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
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 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 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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: 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 = 1600 nM (pChEMBL 5.800000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
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 = 1000 nM (pChEMBL 6)
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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 545.17, ALogP 7.79, HBA 3, HBD 1, PSA 55.56, QED 0.3
Compound (SMILES): NC1CCC(CC2CCC(N(C(=O)CCCc3c[nH]c4ccccc34)C3CCc4ccccc4C3)CC2)CC1
InChIKey: FKFNETKTGLNWAG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 525.78, ALogP 7.34, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: JNXWMNOPMMPNFU-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 = 15000 nM (pChEMBL 4.820000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 730.79, ALogP 9.06, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: VGVXZBCMHPSFNK-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 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 399.5, ALogP 3.38, HBA 2, HBD 4, PSA 98, QED 0.28
Compound (SMILES): N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: WGLLJSNACVSQBP-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.53, ALogP 3.77, HBA 2, HBD 4, PSA 98, QED 0.26
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: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 514.54, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.46
Compound (SMILES): N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: XKYCITGFLGXXMT-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 427.55, ALogP 4.16, HBA 2, HBD 4, PSA 98, QED 0.24
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
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)Cc1c[nH]c2ccccc12
InChIKey: VMMCWSWGEOMEAN-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.53, ALogP 3.77, HBA 2, HBD 4, PSA 98, QED 0.2
Compound (SMILES): CCC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21
InChIKey: PUKRFHNVKSXPBK-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 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 429.48, ALogP 5.37, HBA 3, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: AESDVUXZXPNTFN-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 = 53000 nM (pChEMBL 4.28000020980835)
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: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
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: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 6.15, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): CCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: HCXOEHYNUWUKAG-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 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.93, ALogP 6.8, HBA 2, HBD 1, PSA 33.12, QED 0.44
Compound (SMILES): OC(Cc1ccnc2ccccc12)(CC1(C2CCCC2)CCCc2ccccc21)C(F)(F)F
InChIKey: QBWZUFGGKZCAOK-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.55, ALogP 6.93, HBA 2, HBD 1, PSA 33.12, QED 0.45
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 443.91, ALogP 2.48, HBA 6, HBD 2, PSA 89.43, QED 0.63
Compound (SMILES): CCC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: HOGKUWCBDMVMEX-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.5, ALogP 6.01, HBA 3, HBD 2, PSA 45.15, QED 0.51
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.97, ALogP 2.31, HBA 6, HBD 2, PSA 100.51, QED 0.58
Compound (SMILES): CCC1(CC(O)(CNc2cccc3nc(C)ccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: XJFFZMILSHZEQK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 442.53, ALogP 6.32, HBA 3, HBD 2, PSA 45.15, QED 0.47
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.58, ALogP 4.55, HBA 2, HBD 4, PSA 98, QED 0.17
Compound (SMILES): N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: ZFJDYFSKQKNZJC-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 427.55, ALogP 4.16, HBA 2, HBD 4, PSA 98, QED 0.18
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: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 535.05, ALogP 2.11, HBA 7, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: LCVSJYRGWDKTNK-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.58, ALogP 4.55, HBA 2, HBD 4, PSA 98, QED 0.17
Compound (SMILES): N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: OSZKMUKSWPOACY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 455.61, ALogP 4.94, HBA 2, HBD 4, PSA 98, QED 0.15
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
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: 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 = 5400 nM (pChEMBL 5.269999980926514)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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 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 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 437.59, ALogP 5.69, HBA 2, HBD 2, PSA 62.12, QED 0.33
Compound (SMILES): N[C@@H]1CCCC[C@H]1N(C/C=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CTWATJKCCUTZQI-OAOUBSARSA-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 415.58, ALogP 5.3, HBA 2, HBD 2, PSA 62.12, QED 0.52