lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LXBNLRZUYSTVJJ-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: CGIXVWNBAIUFQT-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 413.57, ALogP 5.41, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: PMPJGCVOUHYLHU-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 427.59, ALogP 5.8, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BFBYTEMHUBFYBD-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 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 377.53, ALogP 4.3, HBA 2, HBD 2, PSA 62.12, QED 0.49
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CFZBOPYQAMXMKM-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.59, ALogP 5.08, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(C(=O)CCCc1c[nH]c2ccccc12)C1C2CC3CC(C2)CC1C3
InChIKey: VYKIIUJWGNENOH-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.63, ALogP 5.27, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCCCN(CCc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: XBRBESJFXQCZSS-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.57, ALogP 5.06, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1)N(CCCCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: QSFONRPIBFZHKU-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.5, ALogP 5.45, HBA 2, HBD 2, PSA 62.12, QED 0.44
Compound (SMILES): NCCCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCCCCC1
InChIKey: OMIMGLYUGYGXAB-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.53, ALogP 4.39, HBA 2, HBD 2, PSA 62.12, QED 0.54
Compound (SMILES): NCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KCBYGHZJZXZHQZ-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 421.54, ALogP 4.38, HBA 4, HBD 2, PSA 80.58, QED 0.45
Compound (SMILES): NCCCCCN(/C=C/Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZKCYNFUBCHKAQP-ZVBGSRNCSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.63, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.25
Compound (SMILES): NCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: XJNYXQJHWLBLTG-FMIVXFBMSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.54, ALogP 4.77, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: JNTKKFNAZFFUOB-XFXZXTDPSA-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 = 7100 nM (pChEMBL 5.150000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.6, ALogP 5.55, HBA 2, HBD 2, PSA 62.12, QED 0.38
Compound (SMILES): C/C(=C/c1ccccc1)CN(CCCCCN)C(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: QXCVARRAVFHMKR-PTAMMSPXSA-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 401.55, ALogP 5.24, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CN(CCCCCN)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: WYTGBBCSABEMGY-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 = 25000 nM (pChEMBL 4.599999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 434.62, ALogP 5.85, HBA 3, HBD 1, PSA 55.56, QED 0.4
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NC2CCCNC2)ccc1Cl
InChIKey: JUYSWACHEITKQL-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 = 30 nM (pChEMBL 7.519999980926514)
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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.99, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cccc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIKey: CQKVMIFANGYBEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1 after 10 mins
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain after 10 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain after 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain after 10 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP after 10 mins
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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 = 2300 nM (pChEMBL 5.639999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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 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 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 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 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 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: IGDGYIYWBRKOHT-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 = 10000 nM (pChEMBL 5)
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 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 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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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 = 31000 nM (pChEMBL 4.510000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 594.64, ALogP 7.76, HBA 3, HBD 2, PSA 71.35, QED 0.25
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 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 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: 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 = 51000 nM (pChEMBL 4.289999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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 = 25000 nM (pChEMBL 4.599999904632568)
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 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 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 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 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 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 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 = 20000 nM (pChEMBL 4.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 514.55, ALogP 6.69, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NC1CCC(CC2CCC(N(C(=O)CCCc3c[nH]c4ccccc34)C3CCc4ccccc4C3)CC2)CC1
InChIKey: FKFNETKTGLNWAG-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 = 44000 nM (pChEMBL 4.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
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 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 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 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 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 MMTV transactivation assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
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 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 4.98, HBA 3, HBD 1, PSA 42.23, QED 0.65
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 MMTV transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 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): 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 MMTV transactivation assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
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 = 31.62 nM (pChEMBL 7.5)
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 = 3.802 nM (pChEMBL 8.420000076293945)
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 MMTV transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 = 8.913 nM (pChEMBL 8.050000190734863)
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 = 15.14 nM (pChEMBL 7.820000171661377)
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 MMTV transactivation assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
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 MMTV transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 10800 nM (pChEMBL 4.9670000076293945)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
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 > 10000 nM (pChEMBL 5)
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: 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 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 MMTV transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
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 = 14.79 nM (pChEMBL 7.829999923706055)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 10800 nM (pChEMBL 4.9670000076293945)
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 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 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 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 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: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
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 = 13000 nM (pChEMBL 4.889999866485596)
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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.47, ALogP 5.62, HBA 3, HBD 2, PSA 45.15, QED 0.57