lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n2)cc1
InChIKey: JDPBFYPOTBVWBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.3, ALogP 6.29, HBA 7, HBD 0, PSA 90.4, QED 0.31
Compound (SMILES): COc1ccc(-c2nnc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)o2)cc1
InChIKey: BSORRSQYOBLMKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 468.3, ALogP 6.29, HBA 7, HBD 0, PSA 90.4, QED 0.31
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccc(Cl)cc4)no3)ccc2Cl)c1
InChIKey: VYOWQMFTCPKETE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.72, ALogP 6.94, HBA 6, HBD 0, PSA 81.17, QED 0.3
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nnc(-c4ccc(Cl)cc4)o3)ccc2Cl)c1
InChIKey: GCSJGOQPSGYWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.72, ALogP 6.94, HBA 6, HBD 0, PSA 81.17, QED 0.3
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3ncc(-c4ccc(Cl)cc4)o3)ccc2Cl)c1
InChIKey: QPIYUHRAHJHMRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 471.73, ALogP 7.54, HBA 5, HBD 0, PSA 68.28, QED 0.29
Compound (SMILES): Brc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1
InChIKey: GBWAZMTYWIUTEB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.31, ALogP 5.66, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): N#Cc1ccccc1CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21
InChIKey: PKEMSKLKHIQVFO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.32, ALogP 5.53, HBA 3, HBD 0, PSA 41.61, QED 0.43
Compound (SMILES): Brc1ccc(C2(Cc3cccnc3)c3ccccc3-c3nccn32)cc1
InChIKey: YUWLXYWIQFMMGU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.3, ALogP 5.06, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): Brc1ccc(C2(CC3CCCCC3)c3ccccc3-c3nccn32)cc1
InChIKey: SWDXKJHVVQLTJG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 407.36, ALogP 6.39, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): Brc1ccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)cc1
InChIKey: OOWKLQUZUCQUED-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 393.33, ALogP 6, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Brc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIKey: UWCXLWPOSUKSGW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.33, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3Cc3cnc(-c4ccccc4F)cc3-2)C1
InChIKey: CGWPHUQUDGTDTM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.42, ALogP 2.71, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): O=C1NCCc2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIKey: KPIOYVVFFGHOBR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.37, ALogP 3.27, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC3)cc1
InChIKey: REVLWXOESFWXGT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.4, ALogP 3.14, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccccc2F)cc1-3
InChIKey: OJIIULQRCICCLG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.4, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIKey: YCDCMENBXGGZOJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.4, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)cc1
InChIKey: FZMLHUYYSNMZKW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 371.44, ALogP 3.67, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(F)nc2)cc1-3
InChIKey: XQSNJSIECSWSOW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.39, ALogP 3.19, HBA 3, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OCCN4CCOCC4)cc2)cc1-3
InChIKey: SARIWGYGUMNBIO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.57, ALogP 3.37, HBA 5, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): O=C1NCC2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIKey: OSHCYABVVJIJAJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.4, ALogP 3.76, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CC2)cc1
InChIKey: UIYTURGPTUSRBA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.44, ALogP 3.63, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C1NCC2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2ccc(F)nc2)cc1-3
InChIKey: FYDPOCATTVYCMF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.39, ALogP 3.15, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C1NCC2(CNC2)c2[nH]c3c(c21)CCc1cnc(-c2ccccc2F)cc1-3
InChIKey: QMNKSAQTHXFFCG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.42, ALogP 2.57, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): O=C1NCC2(CNC2)c2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIKey: IRRXSIKWWQZKJR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 374.42, ALogP 2.57, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): COCCCOc1cncc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)c1
InChIKey: GSLSEAKPERDTFS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 459.55, ALogP 2.58, HBA 6, HBD 2, PSA 92.37, QED 0.55
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1
InChIKey: WJYYYNSFUNMPRF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 388.45, ALogP 2.91, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)cc1
InChIKey: KQIODUAXCRMNES-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 400.48, ALogP 2.78, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(F)nc4)cc3-2)C1
InChIKey: PSLJFZFZLOVUSG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 389.43, ALogP 2.3, HBA 4, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(OCCN5CCOCC5)cc4)cc3-2)C1
InChIKey: KHZSCWAZHGMNRI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 499.62, ALogP 2.48, HBA 6, HBD 2, PSA 82.72, QED 0.56
Compound (SMILES): CCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)cc3-2)C1
InChIKey: UOMHQTLFZRDKJX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 402.47, ALogP 3.3, HBA 3, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): O=C1NCC2(CN(CCF)C2)c2[nH]c3c(c21)CCc1cnc(-c2ccccc2F)cc1-3
InChIKey: KDRFJIJZKJTCRP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.46, ALogP 3.25, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): CC(=O)N1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)cc3-2)C1
InChIKey: QQKZBJOOMPFURC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.46, ALogP 2.82, HBA 3, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CNC2)C3)cc1
InChIKey: PHUWYUDQWSFJAL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.46, ALogP 2.48, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(C3)CN(C)C2)cc1
InChIKey: PCOZFCUKHHNFQO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.48, ALogP 2.82, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1c2[nH]c2c1CCc1cnc(-c3ccccc3F)cc1-2
InChIKey: YBBRQSXVZPVXFF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.5, ALogP 3.69, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC4)cc1
InChIKey: RJYLNNKQMDZBDF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.39, ALogP 2.53, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccccc2F)nc1-3
InChIKey: WLRWABLVEWKIFU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.39, ALogP 3.19, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CC2)C4)cc1
InChIKey: NGTDZYCIPFIDGW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.43, ALogP 3.06, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(F)nc2)nc1-3
InChIKey: PQIFLRBLEHCDKA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.38, ALogP 2.59, HBA 4, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OCCN4CCOCC4)cc2)nc1-3
InChIKey: SMGWSZAEOZOSMS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.56, ALogP 2.77, HBA 6, HBD 2, PSA 92.37, QED 0.59
Compound (SMILES): COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CC2)cc1
InChIKey: VNTJTSKIEIMYPD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.43, ALogP 3.02, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)nc3-2)C1
InChIKey: WZCAUTBYHZBYBT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.43, ALogP 2.3, HBA 4, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): COCCOc1cncc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)c1
InChIKey: HFESUJIHZXOWFN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.51, ALogP 1.58, HBA 7, HBD 2, PSA 105.26, QED 0.57
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)nc3-2)C1
InChIKey: GVYMKFWWTKMJSR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.43, ALogP 2.3, HBA 4, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cc1
InChIKey: JVYQTNRDLDLKCV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 401.47, ALogP 2.17, HBA 5, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(F)nc4)nc3-2)C1
InChIKey: WPSLEAFBLLIBPF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.42, ALogP 1.7, HBA 5, HBD 2, PSA 86.8, QED 0.62
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(OCCN5CCOCC5)cc4)nc3-2)C1
InChIKey: YAYDEGVHJWTXHD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 500.6, ALogP 1.87, HBA 7, HBD 2, PSA 95.61, QED 0.55
Compound (SMILES): O=C1NCC2(CNC2)c2oc3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIKey: WNLOCCXVPMELDQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.4, ALogP 2.83, HBA 4, HBD 2, PSA 67.16, QED 0.69
Compound (SMILES): CN1CC2(CNC(=O)c3c2oc2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1
InChIKey: DQUDFEQAGMVDDO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 389.43, ALogP 3.17, HBA 4, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): Cn1c2c(c3c1C1(CNC1)CNC3=O)CCc1cnc(-c3ccccc3F)cc1-2
InChIKey: RWTCBSWLANXVDA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.45, ALogP 2.58, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): CN1CC2(CNC(=O)c3c4c(n(C)c32)-c2cc(-c3ccccc3F)ncc2CC4)C1
InChIKey: RWHHQGYUDHQGSP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.47, ALogP 2.92, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): NCc1[nH]c2c(ccc3cnc(/C=C/c4ccccc4)cc32)c1C(=O)O
InChIKey: QSUYYWWTHNUYJR-SOFGYWHQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.39, ALogP 4.04, HBA 3, HBD 3, PSA 92, QED 0.52
Compound (SMILES): CNCc1[nH]c2c(ccc3cnc(/C=C/c4ccccc4)cc32)c1C(=O)O
InChIKey: WZGVYXNLNAIQSB-VQHVLOKHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.41, ALogP 4.3, HBA 3, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): O=C1NOCc2[nH]c3c(ccc4cnc(/C=C/c5ccccc5)cc43)c21
InChIKey: DBMVISJMXLUOQS-SOFGYWHQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.37, ALogP 4.06, HBA 3, HBD 2, PSA 67.01, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CN(C)NC5=O)cn2)cc1
InChIKey: WWFURUYYQWIHRV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.4, ALogP 3.48, HBA 4, HBD 2, PSA 70.25, QED 0.58
Compound (SMILES): Brc1ccc(C2(CCC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIKey: XPRHNWSRKLFWHX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 423.35, ALogP 5.62, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): Fc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1
InChIKey: GPKQVCHNKVRPDY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.4, ALogP 5.04, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): Clc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1
InChIKey: WTBFBPLFKQLCSJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.86, ALogP 5.55, HBA 2, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): Cc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1
InChIKey: WQURFRHDPQQANU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 336.44, ALogP 5.21, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): N#Cc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1
InChIKey: JMXXPDWGBUIXLP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.42, ALogP 4.77, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): Brc1cccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)c1
InChIKey: LFQYXAFLCDMJKF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.31, ALogP 5.66, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): N#Cc1cccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)c1
InChIKey: BXTNFBLUOIHDMG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3166 nM (pChEMBL 5.5)
Descriptors: MW 347.42, ALogP 4.77, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): Brc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cn1
InChIKey: GPGVMZLHRUEVAN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.3, ALogP 5.06, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): Brc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)nc1
InChIKey: BDBATQYQFPMXKS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.3, ALogP 5.06, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): N#Cc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIKey: SGEXXHCHGKVXJH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.44, ALogP 4.34, HBA 4, HBD 0, PSA 50.84, QED 0.7
Compound (SMILES): Fc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIKey: RXXVIEXCMOKUEL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 348.42, ALogP 4.61, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): Clc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIKey: FJLYFOIFDICQSM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 364.88, ALogP 5.13, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): Brc1ccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)cn1
InChIKey: CCURDBOJGLDCJF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.32, ALogP 5.39, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): N#Cc1ccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)cc1
InChIKey: CWKRGQQRVIMALU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 339.44, ALogP 5.11, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): N#Cc1ccc(C2(CC3CCCCC3)c3ccccc3-c3nccn32)cc1
InChIKey: BQCJQWPPYIXPJN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.47, ALogP 5.5, HBA 3, HBD 0, PSA 41.61, QED 0.62
Compound (SMILES): CCC1CCCCN1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIKey: ILJUSKJAQXDWAU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 433.98, ALogP 5.88, HBA 3, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CC(C)N(C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21)C(C)C
InChIKey: WWMMWNXFPQKJHN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.97, ALogP 5.73, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1
InChIKey: DIVUWJFWEQMVAY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.09, ALogP 5.81, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): CCN(C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21)C(C)C
InChIKey: NSRYWAJPPUWIAD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.95, ALogP 5.35, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): O=C(CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21)N1C2CCCC1CC2
InChIKey: HORZLDFSYQKFIK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 431.97, ALogP 5.63, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): C[C@@H]1CC[C@H](C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIKey: KAOVBRDISLYFNF-OXUKXLDXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.96, ALogP 5.49, HBA 3, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIKey: GEFKGCGLIPFFLO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.92, ALogP 4.96, HBA 3, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCC(F)(F)C1
InChIKey: JDVSLSGSBKIBLY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.07, ALogP 6.06, HBA 4, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cc1ncsc1C(=O)NC1(C(=O)N[C@H](C)c2ccc(-n3nc(Cl)c4ccccc43)cc2F)CC1
InChIKey: HDYUFIGCJVOJCA-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 497.98, ALogP 4.72, HBA 6, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): Cc1nnsc1C(=O)NC1(C(=O)N[C@H](C)c2ccc(-n3nc(Cl)c4ccccc43)cc2F)CC1
InChIKey: UNKDFJFFHQFGLN-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.97, ALogP 4.12, HBA 7, HBD 2, PSA 101.8, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cn[nH]c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: KUHLJRSHGQWTHV-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 466.9, ALogP 3.68, HBA 5, HBD 3, PSA 104.7, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cccnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: STGQBKUWPRZLAI-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.93, ALogP 4.35, HBA 5, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)cn1
InChIKey: PCGXYWLGBAECSY-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 491.95, ALogP 4.66, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2ccc(Br)nc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: BOCOOGACYDJDID-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 556.82, ALogP 5.12, HBA 5, HBD 2, PSA 88.91, QED 0.32
Compound (SMILES): Cc1cncc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)c1
InChIKey: JEWLHZLPBAWXRC-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 491.95, ALogP 4.66, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncc(O)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: HLJHFKBGERUYAG-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.93, ALogP 4.06, HBA 6, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): COc1cncc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)c1
InChIKey: PYEFWVDPBPWRNL-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 507.95, ALogP 4.36, HBA 6, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncc(F)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: DQTRMZOCNFPOML-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 495.92, ALogP 4.49, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncc(Cl)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: NOOCWMFVYHFBAD-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 512.37, ALogP 5.01, HBA 5, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncc(Br)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: BLKZIEZDOVKLMT-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 556.82, ALogP 5.12, HBA 5, HBD 2, PSA 88.91, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2ccnnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: XOZZETJMKGWXNS-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 478.92, ALogP 3.75, HBA 6, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: JOMJKKKUVUBTTO-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 478.92, ALogP 3.75, HBA 6, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cnccn2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: XGGFXHIFQBLIJS-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 478.92, ALogP 3.75, HBA 6, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncc(Cl)n2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: PPEBIEBMJIXDEB-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 513.36, ALogP 4.4, HBA 6, HBD 2, PSA 101.8, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F
InChIKey: NKPCWYCHYGPAOO-LLVKDONJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.84, ALogP 4.21, HBA 4, HBD 2, PSA 76.02, QED 0.55
Compound (SMILES): C[C@@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc12
InChIKey: JLPWXRZETODYFC-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 300.41, ALogP 5.17, HBA 1, HBD 2, PSA 27.82, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(CC1CCOCC1)(c1ccc(Cl)cc1)n1ccnc1-2
InChIKey: XRZGTQYRLUSRHL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.9, ALogP 5.13, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): COc1cccc2c1C(CC1CCOCC1)(c1ccc(Cl)cc1)n1ccnc1-2
InChIKey: PKDQCAGZDKVVNX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.9, ALogP 5.13, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(CCC(=O)N1[C@H](C)CC[C@@H]1C)(c1ccc(Cl)cc1)n1ccnc1-2
InChIKey: TUJSMEBQUNFBMQ-PQJFKPCWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.98, ALogP 5.5, HBA 4, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccc(Cl)cc2)c2c(OC)cccc2-c2nccn21
InChIKey: YBTRRYYNHWVJLG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.94, ALogP 4.97, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Brc1ccc(C2(Cc3ccccc3)c3cccnc3-c3nccn32)cc1
InChIKey: GUBSWFZQCIYNGR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 402.3, ALogP 5.06, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl.Cl
InChIKey: PTCZOYHYJOCZIS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: MAFBWYMNMUYNHZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.87, ALogP 4.53, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: RRMIYKWQNOBHDN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.88, ALogP 4.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: RSNTYYSFRDGYRM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.91, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)Cc1c(C)nc(-c2ccccc2)n1C
InChIKey: SBKILVDWTICQSO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 367.88, ALogP 4.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1c(C)cccc1Cl
InChIKey: FACJDDYNNXWDEM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.91, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: MNPFLFYAGYCCHG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.38, ALogP 3.67, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: USMUJOYBPMHEPX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.4, ALogP 4.15, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: JSEYSTNCOZGWSR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 407.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.68