lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H]1CCN(C(=O)C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)C1
InChIKey: LVSUWBVBTMLPPY-KZMPOHPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as increase of alpha-MSH-stimulated cAMP release pretreated for 10 mins before alpha-MSH challenge measured after 40 mins
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 670.28, ALogP 7.06, HBA 4, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): CO[C@H]1CCN(C(=O)C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)C1
InChIKey: LVSUWBVBTMLPPY-MIFNPMPNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as increase of alpha-MSH-stimulated cAMP release pretreated for 10 mins before alpha-MSH challenge measured after 40 mins
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 670.28, ALogP 7.06, HBA 4, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc[nH]n3)ccc2Cl)c1
InChIKey: HEMHMLQSWDWXBP-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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 360.2, ALogP 4.96, HBA 4, HBD 1, PSA 70.93, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)[nH]n3)ccc2Cl)c1
InChIKey: PJDCZSKXLVBCNA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.3, ALogP 6.63, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]cc3-c3ccccc3)ccc2Cl)c1
InChIKey: LTGPKQVLSBXCMZ-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 > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 436.3, ALogP 6.63, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)on3)ccc2Cl)c1
InChIKey: XIWJYQJWSFRHJL-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 437.28, ALogP 6.89, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)no3)ccc2Cl)c1
InChIKey: AAIRSTHTASQCBC-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.28, ALogP 6.89, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccs4)[nH]n3)ccc2Cl)c1
InChIKey: QSAWJDNKFPMGBM-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.33, ALogP 6.69, HBA 5, HBD 1, PSA 70.93, QED 0.36
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccco4)[nH]n3)ccc2Cl)c1
InChIKey: OCABMICVVJLNTB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 426.26, ALogP 6.22, HBA 5, HBD 1, PSA 84.07, QED 0.4
Compound (SMILES): Cn1cc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cn1
InChIKey: RTMMFLXVQPUVNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.29, ALogP 5.36, HBA 6, HBD 1, PSA 88.75, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccn4)[nH]n3)ccc2Cl)c1
InChIKey: FJLACAPWUVBMDA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccnc4)[nH]n3)ccc2Cl)c1
InChIKey: AVNBRYDGABAMIV-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccncc4)[nH]n3)ccc2Cl)c1
InChIKey: PMVRLVXVFQPYOQ-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3ccccc3c2)nc1
InChIKey: RUVXTVKADDBLBK-BWTSREIZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 1.97, HBA 6, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cc[n+]([O-])cc4)[nH]n3)ccc2Cl)c1
InChIKey: CZHJQAJYLJCDOF-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.29, ALogP 5.26, HBA 5, HBD 1, PSA 97.87, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cc1
InChIKey: SXELKXZIKMONBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.31, ALogP 6.5, HBA 5, HBD 1, PSA 94.72, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccccn4)c3Cl)ccc2Cl)c1
InChIKey: AASLKIYYTISYOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.73, ALogP 6.67, HBA 5, HBD 1, PSA 83.82, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccncc4)c3Cl)ccc2Cl)c1
InChIKey: RURQSSZVFHRLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.73, ALogP 6.67, HBA 5, HBD 1, PSA 83.82, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccc(-c5nnn[nH]5)cc4)c3Cl)ccc2Cl)c1
InChIKey: JWDAEHXXNUMMKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 538.78, ALogP 6.46, HBA 7, HBD 2, PSA 125.39, QED 0.24
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1
InChIKey: HUYPYIHTRIQMSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.29, ALogP 5.82, HBA 6, HBD 0, PSA 72.96, QED 0.38
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccccc4)no3)ccc2Cl)c1
InChIKey: XEHZKPPJHGBGNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.27, ALogP 6.29, HBA 6, HBD 0, PSA 81.17, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccccn4)no3)ccc2Cl)c1
InChIKey: JEUJSDKSNPDSPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.26, ALogP 5.68, HBA 7, HBD 0, PSA 94.06, QED 0.38
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 wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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 wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
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 wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.31, ALogP 5.66, HBA 2, HBD 0, PSA 17.82, QED 0.43
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.4, ALogP 2.83, HBA 4, HBD 2, PSA 67.16, 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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.47, ALogP 2.92, HBA 4, HBD 1, PSA 50.16, QED 0.68
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 MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.4, ALogP 3.48, HBA 4, HBD 2, PSA 70.25, QED 0.58
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 = 132 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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of thromboxane A2 receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.9, ALogP 5.13, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccc(Cl)cc2)c2c(OC)cccc2-c2nccn21
InChIKey: YBTRRYYNHWVJLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of CB1 receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.94, ALogP 4.97, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl.Cl
InChIKey: PTCZOYHYJOCZIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5ccccc5)cc43)c21
InChIKey: VQQDOYPJOLNJQP-SOFGYWHQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.37, ALogP 4.13, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21
InChIKey: ISLMQWLFRPLLLI-FNORWQNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 2, PSA 70.25, QED 0.52
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21
InChIKey: RGWMWOOWHJUGFL-GQCTYLIASA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.53, ALogP 4, HBA 4, HBD 2, PSA 70.25, QED 0.49
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(Nc5cccc(F)c5)cc43)c21
InChIKey: WKRRYRSXQAPECL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.34, ALogP 3.84, HBA 3, HBD 3, PSA 69.81, QED 0.52
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5ccccc5F)cc43)c21
InChIKey: ZQUFPLLWPVGSOW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 5078 nM (pChEMBL 5.289999961853027)
Descriptors: MW 317.32, ALogP 3.77, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: TUZYUHMHEXTLNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.49, ALogP 3.34, HBA 5, HBD 2, PSA 79.48, QED 0.51
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: BEYORXSIIKUPCA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 429.48, ALogP 2.73, HBA 6, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)c1
InChIKey: ZRAANXMCPIIUKV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 374.4, ALogP 3.05, HBA 5, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21
InChIKey: CZJALLIMKKSCNX-FNORWQNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.53, ALogP 4, HBA 4, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21
InChIKey: UQQRUYAIZCVJMP-GQCTYLIASA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 452.56, ALogP 4.05, HBA 4, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F
InChIKey: HPRZHOXXSQXEIJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.38, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: FRZMEKOENCSLON-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.52, ALogP 3.38, HBA 5, HBD 2, PSA 79.48, QED 0.5
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: RDCWVMUIPUMVKS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.51, ALogP 2.78, HBA 6, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCC5=O)cn2)cc1F
InChIKey: MBAFFKJSYQWZHU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stimulated ser78-hsp27 phosphorylation after 10 mins by FACS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.36, ALogP 4.66, HBA 3, HBD 1, PSA 54.98, QED 0.57
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5ccccc5)cc43)c21
InChIKey: VVVVSXKJECZPRY-CSKARUKUSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.43, ALogP 4.56, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21
InChIKey: VSHQPGVRRHIKDU-VQHVLOKHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.56, ALogP 4.39, HBA 4, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21
InChIKey: USORQDCKXRFILP-SOFGYWHQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.59, ALogP 4.44, HBA 4, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): CCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: OTKHAYOLIGHFRB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 532.54, ALogP 3.53, HBA 8, HBD 2, PSA 114.4, QED 0.27
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1
InChIKey: OMFMQXSBXJDRCB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 504.48, ALogP 2.48, HBA 8, HBD 3, PSA 125.4, QED 0.37
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QDGVTWBFTFHWOG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.47, ALogP 3.04, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: WVUXCTUJEGJKKV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.48, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QURZZKPWFKUXBF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HYIVZTPHVNIXFU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 502.51, ALogP 3.9, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CCOc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: ASZIRMQBBYBMMU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 460.55, ALogP 3.15, HBA 7, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: SIEIWCDBNIGNIG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 456.56, ALogP 3.35, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: YPRABBTWBDZWGP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 476.6, ALogP 3.36, HBA 7, HBD 2, PSA 105.17, QED 0.42
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1
InChIKey: SXSIQUOYBXOPSS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.6, ALogP 4.12, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(C)C)cc3)cc2)CC1
InChIKey: PFIVDCYVKKFLEU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 492.59, ALogP 3.03, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: SFEPJGMZSMIONR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 474.58, ALogP 3.54, HBA 7, HBD 2, PSA 105.17, QED 0.45