lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: QBTIOECDQQPIDD-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 616.83, ALogP 4.68, HBA 6, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: LFPAKVDZPPRUKX-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 630.85, ALogP 5.07, HBA 6, HBD 3, PSA 99.77, QED 0.27
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2c(Cl)cccc2s1
InChIKey: XPTKYCXAIGZREM-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 597.18, ALogP 4.16, HBA 6, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cc(Cl)ccc2s1
InChIKey: DVEZRJMAJLAJHO-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 597.18, ALogP 4.16, HBA 6, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccc(Cl)cc2s1
InChIKey: FVLPYPJFTZMMIJ-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 597.18, ALogP 4.16, HBA 6, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cccc(Cl)c2s1
InChIKey: JGPVMVGMLHDLCW-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 597.18, ALogP 4.16, HBA 6, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1sc2ccccc2c1Cl
InChIKey: VNAHOPJAVRNAKH-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.18, ALogP 4.16, HBA 6, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(Cl)cc2s1
InChIKey: SADWOEDMAPRHRI-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 665.3, ALogP 5.58, HBA 6, HBD 3, PSA 99.77, QED 0.25
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(F)cc2s1
InChIKey: HSUKCVLLCGNDMB-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 648.84, ALogP 5.07, HBA 6, HBD 3, PSA 99.77, QED 0.27
Compound (SMILES): COc1c(C)cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIKey: KDHKEOADGZNCQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.68, ALogP 6.08, HBA 9, HBD 0, PSA 91.52, QED 0.33
Compound (SMILES): COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2cc(C)c3onc(OC)c3c2)cc1C(=O)SC
InChIKey: FDLCINKPCAWGRB-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.59, ALogP 5.72, HBA 9, HBD 0, PSA 100.48, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(Br)cc2s1
InChIKey: GXMJPZKEIQCJRX-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.05754 nM (pChEMBL 10.239999771118164)
Descriptors: MW 709.75, ALogP 5.69, HBA 6, HBD 3, PSA 99.77, QED 0.24
Compound (SMILES): COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2cc(C)c3on(C)c(=O)c3c2)cc1C(=O)SC
InChIKey: UYJZOVIVUPTRHR-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 493.59, ALogP 5.02, HBA 9, HBD 0, PSA 100.36, QED 0.35
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1
InChIKey: APGKRIOUNGEFML-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 698.85, ALogP 5.95, HBA 6, HBD 3, PSA 99.77, QED 0.23
Compound (SMILES): COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2ccc3oc(=O)n(C)c3c2)cc1C(=O)SC
InChIKey: JUSFRRNIIRZBGY-CNHKJKLMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.56, ALogP 4.71, HBA 9, HBD 0, PSA 100.36, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIKey: VSZDNTDZDVKZQL-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 660.88, ALogP 4.93, HBA 7, HBD 3, PSA 109, QED 0.25
Compound (SMILES): COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC
InChIKey: RBDGPWIWHUSKOE-UKWGHVSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.53, ALogP 5.13, HBA 7, HBD 0, PSA 89.01, QED 0.51
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIKey: YQYSVMKCMIUCHY-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 644.88, ALogP 5.23, HBA 6, HBD 3, PSA 99.77, QED 0.27
Compound (SMILES): COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
InChIKey: HIKJWXOTYYTOFH-IOXNKQMXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.53, ALogP 5.13, HBA 7, HBD 0, PSA 89.01, QED 0.51
Compound (SMILES): N#Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIKey: UMKIGJRGCKPORD-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 655.86, ALogP 4.8, HBA 7, HBD 3, PSA 123.56, QED 0.27
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIKey: XASFNZQMINANHS-UUWRZZSWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.09772 nM (pChEMBL 10.010000228881836)
Descriptors: MW 701.98, ALogP 5.77, HBA 7, HBD 3, PSA 103.01, QED 0.2
Compound (SMILES): COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2ccc3oncc3c2)cc1C(=O)SC
InChIKey: RESFZWWNPTVWHZ-SWNXQHNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 449.53, ALogP 5.4, HBA 8, HBD 0, PSA 91.25, QED 0.37
Compound (SMILES): COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC
InChIKey: DWFXBPNJKQKBSA-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.59, ALogP 5.02, HBA 9, HBD 0, PSA 100.36, QED 0.35
Compound (SMILES): COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c3onc(OC)c3c2)cc1C(=O)SC
InChIKey: FDLCINKPCAWGRB-UFWORHAWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 493.59, ALogP 5.72, HBA 9, HBD 0, PSA 100.48, QED 0.3
Compound (SMILES): COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c3on(C)c(=O)c3c2)cc1C(=O)SC
InChIKey: UYJZOVIVUPTRHR-UFWORHAWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.59, ALogP 5.02, HBA 9, HBD 0, PSA 100.36, QED 0.35
Compound (SMILES): COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC
InChIKey: RBDGPWIWHUSKOE-AWQFTUOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 433.53, ALogP 5.13, HBA 7, HBD 0, PSA 89.01, QED 0.51
Compound (SMILES): COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
InChIKey: HIKJWXOTYYTOFH-CGOBSMCZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 433.53, ALogP 5.13, HBA 7, HBD 0, PSA 89.01, QED 0.51
Compound (SMILES): COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIKey: KBMAVTQEWZZBBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 540.71, ALogP 6.47, HBA 9, HBD 0, PSA 91.52, QED 0.27
Compound (SMILES): COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3onc(OC)c3c2)cc1C(=O)SC
InChIKey: CXAGFBDFVOQHDL-UKWGHVSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 507.61, ALogP 6.11, HBA 9, HBD 0, PSA 100.48, QED 0.25
Compound (SMILES): COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3on(C)c(=O)c3c2)cc1C(=O)SC
InChIKey: DPGSRGUFQOTJRV-UKWGHVSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.61, ALogP 5.41, HBA 9, HBD 0, PSA 100.36, QED 0.29
Compound (SMILES): COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC
InChIKey: MXTMORGVKVRRJG-FBHDLOMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.56, ALogP 5.52, HBA 7, HBD 0, PSA 89.01, QED 0.42
Compound (SMILES): COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
InChIKey: JYKHOWKARKYPEJ-YXSASFKJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 447.56, ALogP 5.52, HBA 7, HBD 0, PSA 89.01, QED 0.42
Compound (SMILES): COc1c(C)cc(/C(=C/CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC
InChIKey: OIXOQSQILWVOGS-UKWGHVSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 507.61, ALogP 5.41, HBA 9, HBD 0, PSA 100.36, QED 0.29
Compound (SMILES): COc1c(C)cc(/C(=C/CCCc2nnc(C)o2)c2cc(C)c3onc(OC)c3c2)cc1C(=O)SC
InChIKey: CXAGFBDFVOQHDL-AWQFTUOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.61, ALogP 6.11, HBA 9, HBD 0, PSA 100.48, QED 0.25
Compound (SMILES): COc1c(C)cc(/C(=C/CCCc2nnc(C)o2)c2cc(C)c3on(C)c(=O)c3c2)cc1C(=O)SC
InChIKey: DPGSRGUFQOTJRV-AWQFTUOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.61, ALogP 5.41, HBA 9, HBD 0, PSA 100.36, QED 0.29
Compound (SMILES): COc1c(C)cc(/C(=C/CCCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC
InChIKey: MXTMORGVKVRRJG-UFFVCSGVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 447.56, ALogP 5.52, HBA 7, HBD 0, PSA 89.01, QED 0.42
Compound (SMILES): COc1c(C)cc(/C(=C/CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC
InChIKey: JYKHOWKARKYPEJ-QPSGOUHRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.56, ALogP 5.52, HBA 7, HBD 0, PSA 89.01, QED 0.42
Compound (SMILES): COc1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIKey: MJJJYCDTFZMZDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 269.26, ALogP 1.28, HBA 5, HBD 0, PSA 72.39, QED 0.78
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccccc1
InChIKey: DWUBVULEMQOCPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.25, ALogP 1.88, HBA 3, HBD 0, PSA 50.27, QED 0.75
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccc(Cl)cc1
InChIKey: HHOKMNXOLOJYJR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.69, ALogP 2.53, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: JALNJHGDXYTHLQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 511.56, ALogP 3.36, HBA 10, HBD 4, PSA 155.01, QED 0.25
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2nonc2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: GSYYODOVGIEFQO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.45, ALogP 1.41, HBA 9, HBD 5, PSA 163.96, QED 0.32
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIKey: ROACAUYKHASZRM-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 409.08, ALogP 4.25, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: UVWAONYGMZFGDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIKey: DTFUDRWQOPLJNB-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.08, ALogP 3.95, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Br)cc(Br)cc21
InChIKey: SWPISCWRAKMVOE-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.05, ALogP 4.96, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Cc1nonc1COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
InChIKey: PZPZRVXQQPCERC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.45, ALogP 2.62, HBA 8, HBD 4, PSA 120.87, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
InChIKey: QBYBQBZWPRJWRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIKey: GNLCKCYGLKJNPB-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 466.59, ALogP 6.05, HBA 3, HBD 3, PSA 97.81, QED 0.32
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIKey: ANALXTPTEFGGIT-WZTVWXICSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 453.54, ALogP 6.44, HBA 3, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): N=C(N)Nc1cccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)c1
InChIKey: ASELOZZDPWFMHX-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.59, ALogP 6.05, HBA 3, HBD 3, PSA 97.81, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(Cc2ccc(N3C(=O)N(Cc4ccccc4)N=C(C4CCCCC4)c4ccccc43)cc2)cc1
InChIKey: ANCNOLKRROKZMH-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 556.71, ALogP 7.64, HBA 3, HBD 3, PSA 97.81, QED 0.16
Compound (SMILES): N=C(N)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)cc1
InChIKey: NEGOAOPORKVFKK-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 460.54, ALogP 5.52, HBA 3, HBD 3, PSA 97.81, QED 0.27
Compound (SMILES): N=C(N)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1
InChIKey: WWMSLCULYOVWHB-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 480.62, ALogP 6.44, HBA 3, HBD 3, PSA 97.81, QED 0.28
Compound (SMILES): NCC(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIKey: IDJHHMXOXTVVKM-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 481.6, ALogP 5.64, HBA 4, HBD 2, PSA 91.03, QED 0.48
Compound (SMILES): CC(C)C(N)C(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIKey: RGCRRRXBLPVENP-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 523.68, ALogP 6.67, HBA 4, HBD 2, PSA 91.03, QED 0.36
Compound (SMILES): O=C1N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc2N1c1ccc(NC2=NCCN2)cc1
InChIKey: ZESGVVRMPMUYDX-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 492.63, ALogP 6.12, HBA 5, HBD 2, PSA 72.33, QED 0.45
Compound (SMILES): CN1CCCC1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BMMUNRIWZAWCCV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 315.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CN1CCC[C@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: GQYYVBWPOLGDDM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NC(=N)N)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIKey: DIMXGQBKBGOKPH-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 480.62, ALogP 6.36, HBA 3, HBD 3, PSA 97.81, QED 0.29
Compound (SMILES): CN1CCC[C@@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(-c2ccccc2)cc1
InChIKey: OUMKBAHMPRLISR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 222.21, ALogP 4.37, HBA 0, HBD 0, PSA 0, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIKey: HZDXXQUJKUTOOT-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 537.71, ALogP 6.98, HBA 4, HBD 2, PSA 91.03, QED 0.34
Compound (SMILES): CN(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O
InChIKey: AFBXWHUCEIWHAS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.34, ALogP 3.77, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CNc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KPEUWXDPXPGBFC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 3726 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.25, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KJFJVCVWANZFNK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.34, ALogP 4.13, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NC3=NCCN3)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIKey: AEMYRYZUVIOIJG-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 506.65, ALogP 6.42, HBA 5, HBD 2, PSA 72.33, QED 0.42
Compound (SMILES): Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PDKIAMYXBRKPBW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 237.22, ALogP 3.95, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): C[N+]1(C)CCCC1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(Cc1ccccc1)N=C2C1CCCCC1
InChIKey: IVFRMGRCCUMDLE-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 532.69, ALogP 7.43, HBA 4, HBD 2, PSA 76.62, QED 0.25
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPOYLCQXONCPX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 238.21, ALogP 4.08, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: VAJKBFRUBTWIIA-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.52, ALogP 4.49, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-XFULWGLBSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1
InChIKey: CVJTZQISSHZNGD-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 586.78, ALogP 8.18, HBA 4, HBD 2, PSA 76.62, QED 0.21
Compound (SMILES): CCN1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(OC)cc3c2=O)C1
InChIKey: YFYZDRDBSOIHOR-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.51, ALogP 3.81, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WWPFVDFIDSAULR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.29, ALogP 3.02, HBA 2, HBD 1, PSA 60.16, QED 0.93
Compound (SMILES): CCN1CCCC(Cn2c(-c3ccccc3C)nc3ccc(OC(F)(F)F)cc3c2=O)C1
InChIKey: TYPWWUNYYCVRRR-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.49, ALogP 5, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DMZRUILCCOVGDE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.23, ALogP 3.47, HBA 1, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCNC1
InChIKey: FKNVILKOXAKHLQ-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.52, ALogP 5.3, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: GKDKCXZPVZTKFP-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 456.59, ALogP 5.86, HBA 4, HBD 2, PSA 76.62, QED 0.49
Compound (SMILES): C[N+](C)(C)CCC#Cc1ccc2ncccc2c1.[I-]
InChIKey: HXDDAMXDZVDGCN-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.34, ALogP 2.68, HBA 1, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: KYGGFRZALCCXKR-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 485.6, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCNC1
InChIKey: KEDIOFJBLQAMKU-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.98, ALogP 5.69, HBA 4, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: MQYVWGMOEQXUEZ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.57, ALogP 5.82, HBA 4, HBD 2, PSA 76.62, QED 0.52
Compound (SMILES): CCN1CCCC(Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: GXCPGQHYWOEKEE-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.03, ALogP 6.42, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): CCN1CCCC(Cn2c(-c3ccccc3OC)nc3cc(-c4ccc(Cl)cc4)ccc3c2=O)C1
InChIKey: MGGNRQPTQAHBTN-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.03, ALogP 6.12, HBA 5, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: OBNYBKBYBUWFOQ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 470.62, ALogP 6.25, HBA 4, HBD 2, PSA 76.62, QED 0.4
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SUCPPONDZMGXRQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 280.25, ALogP 3.86, HBA 1, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): CCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: GXCPGQHYWOEKEE-NRFANRHFSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.03, ALogP 6.42, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): NC(=S)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VTGXCQVBAHHGLK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.32, ALogP 4.03, HBA 1, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): CCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: GXCPGQHYWOEKEE-OAQYLSRUSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 472.03, ALogP 6.42, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): CCCN1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(NCCc3ncc[nH]3)cc2)C1=O
InChIKey: BJRZCCMXLZEJAB-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 484.65, ALogP 6.64, HBA 4, HBD 2, PSA 76.62, QED 0.38
Compound (SMILES): N=C(N)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RZMIBPPYTUBCNS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.26, ALogP 3.68, HBA 1, HBD 3, PSA 61.9, QED 0.58
Compound (SMILES): N#C/N=C(\N)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: YCHAEMPXXLQDCX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.28, ALogP 3.58, HBA 2, HBD 2, PSA 74.2, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C(C)C)N=C2C1CCCCC1
InChIKey: PIWBCKRDJBKBEL-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 484.65, ALogP 6.64, HBA 4, HBD 2, PSA 76.62, QED 0.39
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WELQTBDQZUFHMC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP D130V mutant by ATPase assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.3, ALogP 2.99, HBA 2, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCN1CCCC(CCn2c(-c3ccccc3OC)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: XLXKUHJSJAEFMA-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.06, ALogP 6.51, HBA 5, HBD 0, PSA 47.36, QED 0.29
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: DZKYPGWZOFNJJM-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 486.06, ALogP 6.81, HBA 4, HBD 0, PSA 38.13, QED 0.31
Compound (SMILES): CNC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RUYLHKVAKPRRQH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.28, ALogP 4.12, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(C2CCC2)C1
InChIKey: ZWJUVKLTZNPXPZ-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 498.07, ALogP 6.96, HBA 4, HBD 0, PSA 38.13, QED 0.3
Compound (SMILES): CN(C)C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFVSFGQJMIDHBV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.3, ALogP 4.47, HBA 1, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COCCN1CCCC(Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: BEASFCMYLAUGDO-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.06, ALogP 6.05, HBA 5, HBD 0, PSA 47.36, QED 0.31
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(CCF)C1
InChIKey: ZBNUMBIWAMLVIU-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.02, ALogP 6.37, HBA 4, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(CC(F)(F)F)C1
InChIKey: CMAFUIOHCLZCHF-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526, ALogP 6.97, HBA 4, HBD 0, PSA 38.13, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UZUQCWFUTHINIC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 344.36, ALogP 3.59, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CCCN(CCC(F)(F)F)C1
InChIKey: MNVDKXPJRHTVKG-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 540.03, ALogP 7.36, HBA 4, HBD 0, PSA 38.13, QED 0.26