lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)CCCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: AQXPIUJPCSCATB-QIKUIUABSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 611.78, ALogP 5.12, HBA 6, HBD 1, PSA 80.34, QED 0.26
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: ZSRPGLIIGIWYRJ-ANHUGMMASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 644.21, ALogP 5.87, HBA 6, HBD 1, PSA 80.34, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: BKKPSZFMFYYZLZ-KAODMTDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 644.21, ALogP 5.87, HBA 6, HBD 1, PSA 80.34, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccc(Cl)cc3)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: MYAYZDYFUQVQJV-KAODMTDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 644.21, ALogP 5.87, HBA 6, HBD 1, PSA 80.34, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: OOKWAKNAKCWKGD-BNHMMOKISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 637.82, ALogP 5.84, HBA 6, HBD 1, PSA 80.34, QED 0.24
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: AXCYHHQCCRMLSZ-LHXZUMEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 678.66, ALogP 6.53, HBA 6, HBD 1, PSA 80.34, QED 0.21
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(OC)c3C)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: IPORYFWZTGTXGH-CYEXUTLASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 653.82, ALogP 5.54, HBA 7, HBD 1, PSA 89.57, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(C)c3OC)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: VQYLCVNQBKRMMH-KAODMTDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 654.81, ALogP 4.93, HBA 8, HBD 1, PSA 102.46, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccccc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: WAMZPADKKRSGLD-WXGMZPBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 618.61, ALogP 6.54, HBA 4, HBD 1, PSA 61.88, QED 0.26
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccccc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: PFZAERRMLXHUIP-MXBOTTGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 653.05, ALogP 7.2, HBA 4, HBD 1, PSA 61.88, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cccc(Cl)c4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: OFJBQMHKYNWMTQ-WXGMZPBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 653.05, ALogP 7.2, HBA 4, HBD 1, PSA 61.88, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4ccc(Cl)cc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: YUJFYANTHSRLTJ-WXGMZPBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 653.05, ALogP 7.2, HBA 4, HBD 1, PSA 61.88, QED 0.24
Compound (SMILES): COc1ccccc1OCCCc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: YCWGQZAZVGUKDL-DLFZDVPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 648.63, ALogP 6.55, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: KJHSVFMUVAEJEB-MXBOTTGLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 715.49, ALogP 7.44, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: WHPOWHLJYXCXKJ-HVIPQOSHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 701.52, ALogP 8.16, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: ZSHVADVPUORESR-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 705.49, ALogP 7.99, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: WMFNFSJADWVQPN-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 672.58, ALogP 6.96, HBA 4, HBD 1, PSA 61.88, QED 0.19
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(Cl)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: IDGOEPUFYGIVCK-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 689.03, ALogP 7.47, HBA 4, HBD 1, PSA 61.88, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: RYSYSMTZIBDICU-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 689.03, ALogP 7.47, HBA 4, HBD 1, PSA 61.88, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccccc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: BLWPBSFUNSFUOR-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 620.58, ALogP 5.99, HBA 5, HBD 1, PSA 71.11, QED 0.28
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccccc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: SIKYHAPPOORUGU-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 655.02, ALogP 6.64, HBA 5, HBD 1, PSA 71.11, QED 0.25
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cccc(Cl)c4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: BXAKUXREXCPLKX-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 655.02, ALogP 6.64, HBA 5, HBD 1, PSA 71.11, QED 0.25
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccc(Cl)cc4)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: XQBZZIGBQVDWRD-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 655.02, ALogP 6.64, HBA 5, HBD 1, PSA 71.11, QED 0.25
Compound (SMILES): COc1ccccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: NUSQKZNDRMDGCK-FYBSXPHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 650.6, ALogP 6, HBA 6, HBD 1, PSA 80.34, QED 0.26
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: CSKPWQGLDMUAIU-AYWVHJORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 717.46, ALogP 6.89, HBA 5, HBD 1, PSA 71.11, QED 0.23
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: GWAFVGFJPSSQBN-WBBHLRKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 703.49, ALogP 7.6, HBA 5, HBD 1, PSA 71.11, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: BKKWUNAUNLEBPL-WVXBCFDCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 707.46, ALogP 7.43, HBA 5, HBD 1, PSA 71.11, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: IDXLHUPKARTEIR-KPURRNSFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 674.55, ALogP 6.41, HBA 5, HBD 1, PSA 71.11, QED 0.2
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(Cl)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: MXDWTZSNRKENIG-KPURRNSFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 691, ALogP 6.92, HBA 5, HBD 1, PSA 71.11, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: YRCLMQJQELEYIJ-KPURRNSFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 691, ALogP 6.92, HBA 5, HBD 1, PSA 71.11, QED 0.18
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)c(C)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIKey: XGORADXWFLMHCT-OOWIMERYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 717.52, ALogP 7.91, HBA 5, HBD 1, PSA 71.11, QED 0.22
Compound (SMILES): NC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(Cl)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIKey: PNFMKRFBBKGWQG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 768.58, ALogP 6.94, HBA 5, HBD 2, PSA 104.97, QED 0.17
Compound (SMILES): NC(=O)CCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIKey: PWWVNKKSEQHDFS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 695.18, ALogP 5.55, HBA 5, HBD 2, PSA 104.97, QED 0.18
Compound (SMILES): O=C(CO)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
InChIKey: RPCKRDIEHAAFNR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 654.13, ALogP 5.28, HBA 5, HBD 2, PSA 82.11, QED 0.22
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIKey: OFUSFLWUWUMATA-AJTFRIOCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 627.64, ALogP 6.11, HBA 7, HBD 2, PSA 75.72, QED 0.26
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CN(C)Cc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
InChIKey: CREVUVNBDPPGJU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 621.17, ALogP 5.85, HBA 5, HBD 2, PSA 56.84, QED 0.28
Compound (SMILES): COc1cccc(CN(C(=O)C2=C(c3ccc(CCN(C)Cc4c(Cl)ccc(Cl)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
InChIKey: PHOFYLNFVYKSAW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 668.11, ALogP 6.92, HBA 5, HBD 2, PSA 56.84, QED 0.22
Compound (SMILES): CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)[C@@H](C1)N2
InChIKey: BSAHCNUPPUAXIC-XQJOSWFISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 662.66, ALogP 6.91, HBA 5, HBD 1, PSA 71.11, QED 0.24
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-SKCUWOTOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: SXZFQYPWEANJGQ-DWACAAAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 646.99, ALogP 7.22, HBA 4, HBD 2, PSA 53.6, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: FLMNFZLPIOZTQJ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.63, ALogP 3.71, HBA 6, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): CCCN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZVKJNELSVJBCTP-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.68, ALogP 4.49, HBA 6, HBD 2, PSA 79.62, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(O)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: IYEGWFIGJOHWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 546.59, ALogP 3.23, HBA 10, HBD 3, PSA 170.16, QED 0.21
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: XWOCEZSKLHXLBX-XAHDOWKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 650.7, ALogP 5.64, HBA 12, HBD 3, PSA 194.88, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/c4c(O)ccc5ccccc45)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: CTYQPJBQJGGPJM-YMZYAJTMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CO2-hydratase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 700.76, ALogP 6.8, HBA 12, HBD 3, PSA 194.88, QED 0.08
Compound (SMILES): CC(=O)Cn1c(C)cc2c(-n3nc(C(=O)Nc4nnc(S(N)(=O)=O)s4)c(C(=O)c4ccccc4)c3-c3ccccc3)cccc21
InChIKey: TWDZVSFDJAHALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CO2-hydratase activity of human carbonic anhydrase 1 by CO2 hydration method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 639.72, ALogP 4.37, HBA 11, HBD 2, PSA 171.93, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1513.81
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1nccs1
InChIKey: VEEIJXOIIPWFLM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 300.34, ALogP 2.05, HBA 7, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1F
InChIKey: UXUWXYVYMSXPBA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 311.32, ALogP 2.73, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1O
InChIKey: QFVMABQAPDBPMA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): Cc1cccc(C(C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1
InChIKey: TURNIBWUQGWPMB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 307.35, ALogP 2.9, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(N)c1
InChIKey: QAQZEGFCIMHNPC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.34, ALogP 2.18, HBA 6, HBD 3, PSA 97.11, QED 0.49
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: CYMBWEFLCHYQDR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: NXSFKUCSWRJBEE-SZPZYZBQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.97, ALogP 3.87, HBA 5, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(CC)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: IVXREHUZWIXJIB-YHBQERECSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433, ALogP 4.26, HBA 5, HBD 2, PSA 72.46, QED 0.69
Compound (SMILES): COc1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: XHDKEXKFBSPYHK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COCc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: PAMROTRMNXQKOE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 242.32, ALogP 2.83, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): Clc1ccccc1C1Cc2nccn2C1
InChIKey: SPZWSHWMHHYVPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 218.69, ALogP 2.88, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Clc1ccc(C2Cc3nccn3C2)cc1
InChIKey: NMYFTUWMFYFIEY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.69, ALogP 2.88, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): COc1ccccc1C1Cc2nccn2C1
InChIKey: JOZLKCRZSXEYJL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): COc1cccc(C2Cc3nccn3C2)c1
InChIKey: OZJCKBRXCUUNCT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): Clc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
InChIKey: HXFWMMAHGAUBGO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells at -60 mV holding potential by patch clamp recording technique
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
InChIKey: VHNCWTDEMBCLFE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.27, ALogP 4.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIKey: YSEHVCQFPADPSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.94, ALogP 5.26, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(C(F)(F)F)cc3)cc2c2n[nH]c(=O)n12
InChIKey: BJZUFWMYCASYFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.91, ALogP 6.27, HBA 5, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIKey: ZLAWAWAQNKQDIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.95, ALogP 5.45, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): CN(C)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIKey: QZKKHODOPRTBNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.98, ALogP 5.32, HBA 6, HBD 1, PSA 79.18, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: OLLOCGKHFIQEMT-SFNAGVRGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 590.15, ALogP 4.14, HBA 8, HBD 2, PSA 90.7, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: OLLOCGKHFIQEMT-GJPOJPNFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 590.15, ALogP 4.14, HBA 8, HBD 2, PSA 90.7, QED 0.32
Compound (SMILES): O=C(NCCN1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: NILBOLZUFRHFHT-FVRFUWMBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(NCCN1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: NILBOLZUFRHFHT-FKUMXQRRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(NCCCN1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: FRVRETVPMVMMPI-FVRFUWMBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.25
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: FRVRETVPMVMMPI-FKUMXQRRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 630.21, ALogP 5.06, HBA 8, HBD 2, PSA 90.7, QED 0.25
Compound (SMILES): COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: TUWXDFQYVJARAO-JZEPBHRJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.11, ALogP 4.22, HBA 8, HBD 2, PSA 96.69, QED 0.3
Compound (SMILES): COCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1
InChIKey: TUWXDFQYVJARAO-RESCMLIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.11, ALogP 4.22, HBA 8, HBD 2, PSA 96.69, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: HIGRFICTTRTBSR-CXNNCOGXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 504.68, ALogP 2.78, HBA 6, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: FOLIXAZTZVFYSM-JUIYCPNDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.61, ALogP 2.68, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCN(Cc2ccccc2)C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: HIGRFICTTRTBSR-JYXIKEANSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 504.68, ALogP 2.78, HBA 6, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1
InChIKey: ARTMKCBBWGSNKB-KTTBDGARSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.67, ALogP 4.5, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: HMQKUUULPUCLGV-FCLIQBFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 566.53, ALogP 4.8, HBA 5, HBD 1, PSA 65.78, QED 0.47
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: VKAOPIQOKYJYFL-QXRIIVFPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 570.49, ALogP 4.86, HBA 5, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Oc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UQBOWGUWBXERMG-CXEQJURGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 5.29, HBA 6, HBD 1, PSA 75.01, QED 0.3
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Oc2ccccc2)cc1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: URAINBKGINHDBE-VHKMVJEQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescently-tagged BH3 peptide from Bcl-XL by chemiluminescent nitrogen detection method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 593.7, ALogP 5.35, HBA 6, HBD 1, PSA 75.01, QED 0.31
Compound (SMILES): COC(=O)NC1(c2ccc(F)cn2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VENQODNWCYDESL-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.43, ALogP 6.5, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): COCCNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RYSIREMKKVFZGH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 523.5, ALogP 6.41, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CC(O)CNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RKTACIMPZTWTHT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.5, ALogP 6.14, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)c2)CC1
InChIKey: MMVHNEPFDQHBTM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): COCCOc1cc(-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)ccc1OC
InChIKey: OQGXWJUPOQZCMP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.47, ALogP 4.88, HBA 6, HBD 2, PSA 92.19, QED 0.4
Compound (SMILES): O=C(Cc1nccn1Cc1ccccc1)N1CCCc2cc(CCNC[C@H](O)COc3ccccc3)ccc21
InChIKey: YMGPFSYBGCDOLQ-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.67, ALogP 4.03, HBA 6, HBD 2, PSA 79.62, QED 0.27
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: FTQMKQIIUAKCAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.29, ALogP 1.08, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(C(C)Nc2c(Nc3ccncc3)c(=O)c2=O)c1
InChIKey: XYZXHSASVDSJGS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.38, ALogP 2.55, HBA 6, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(NS(C)(=O)=O)c1
InChIKey: XIZCVYOKGCPBNX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.43, ALogP 1.97, HBA 7, HBD 3, PSA 117.26, QED 0.53
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(F)cc1
InChIKey: VQWUXYUJLOWNIP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.32, ALogP 2.73, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(O)cc1
InChIKey: RMWUQCYBKQXWFK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): COc1ccc(C2Cc3nccn3C2)cc1
InChIKey: CQPRHMLRHXLMEL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 214.27, ALogP 2.23, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): Fc1ccccc1C1Cc2nccn2C1
InChIKey: BVXHLVHSYQUGBZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 202.23, ALogP 2.36, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): FC(F)Oc1ccccc1C1Cc2nccn2C1
InChIKey: DCZFXJLVCNQIPP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 250.25, ALogP 2.82, HBA 3, HBD 0, PSA 27.05, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1C1Cc2nccn2C1
InChIKey: RNYVEHHLLLFHRP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 227.27, ALogP 1.32, HBA 3, HBD 1, PSA 60.91, QED 0.84
Compound (SMILES): N#Cc1ccccc1C1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): COCc1ccccc1C1Cc2nccn2C1
InChIKey: VLRKQMQYVWMCDX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 228.29, ALogP 2.37, HBA 3, HBD 0, PSA 27.05, QED 0.81
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: WFIUAGOQGGAREU-GRWVXWBOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.39, ALogP 1.82, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3ccc(Cl)cc3)n2)c1
InChIKey: NEKKFGFJEMKNNF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.72, ALogP 5.42, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc1
InChIKey: DBWPZPDNRGTIBL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.27, ALogP 4.67, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(C(F)(F)F)c3)n2)c1
InChIKey: JBFQRHXWMOVCLP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.27, ALogP 5.78, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cnccc3C#N)cc2c2n[nH]c(=O)n12
InChIKey: WTMCNNASCCFCNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.91, ALogP 4.52, HBA 7, HBD 1, PSA 112.62, QED 0.42
Compound (SMILES): Cc1c(CC(=O)Oc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: AVLQPPUAZJWBLM-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.59, ALogP 4.94, HBA 6, HBD 2, PSA 122.91, QED 0.24
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(Oc4ccccc4)cc3)cc2)cc1)C(=O)O
InChIKey: IOXLTFAXWAKXTF-GDLZYMKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.63, ALogP 6.11, HBA 5, HBD 2, PSA 101.93, QED 0.24
Compound (SMILES): Cc1cccc(Oc2ccc(OCc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)cc2)n1
InChIKey: HGGKWFMXXBHYJN-GDLZYMKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.65, ALogP 5.82, HBA 6, HBD 2, PSA 114.82, QED 0.24
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Binding affinity to rat EP1 receptor
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): NCc1noc(-c2nn(CCc3ccccc3)c3ccccc23)n1
InChIKey: ZXTLABBYSGWDFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 319.37, ALogP 2.79, HBA 6, HBD 1, PSA 82.76, QED 0.61