lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(F)cc1F
InChIKey: VPVDKHHTSRRQIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 482.53, ALogP 4.38, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F
InChIKey: SAIAYWVOMQPPPV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 464.54, ALogP 4.24, HBA 6, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC
InChIKey: OGNSCBUIWHMJDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.58, ALogP 4.11, HBA 7, HBD 2, PSA 97.97, QED 0.53
Compound (SMILES): COc1ccc(OC)c(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c1
InChIKey: FFXCTKWFKAXTNX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.6, ALogP 4.12, HBA 8, HBD 2, PSA 107.2, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)c1
InChIKey: RWWFHFRPVDTCEA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 506.6, ALogP 4.12, HBA 8, HBD 2, PSA 107.2, QED 0.48
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1
InChIKey: KSARATJZWPCTAM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 490.56, ALogP 3.8, HBA 7, HBD 3, PSA 126.04, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)cn1
InChIKey: NIQGDYZTRFVZLQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.57, ALogP 3.51, HBA 8, HBD 2, PSA 110.86, QED 0.54
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnn(C)c1
InChIKey: SLYYYHBWJYLEDC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.54, ALogP 2.84, HBA 8, HBD 2, PSA 106.56, QED 0.6
Compound (SMILES): COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIKey: BOHRYBPFPSNUAN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 504.64, ALogP 3.87, HBA 8, HBD 2, PSA 104.87, QED 0.51
Compound (SMILES): COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)n1
InChIKey: INWHTQPWBAMZQW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B catalytic domain (unknown origin)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 508.58, ALogP 2.91, HBA 10, HBD 2, PSA 132.98, QED 0.47
Compound (SMILES): CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: PXFWKFACTZMARS-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.08, ALogP 2.89, HBA 5, HBD 3, PSA 98.9, QED 0.48
Compound (SMILES): CC(C)NC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: GBNIOYJUCCMFRT-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 467.05, ALogP 2.64, HBA 5, HBD 3, PSA 98.9, QED 0.52
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: FTDWVSJHXBNDIK-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.11, ALogP 3.28, HBA 5, HBD 3, PSA 98.9, QED 0.49
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: HWZFJJSOADYVRL-UWGBBMEKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 481.08, ALogP 3.03, HBA 5, HBD 3, PSA 98.9, QED 0.5
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: PRANMCJACNSRIR-FFXVAJBUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 467.05, ALogP 2.64, HBA 5, HBD 3, PSA 98.9, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: YMDGKVKOOQXIMK-UWGBBMEKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 464.63, ALogP 2.44, HBA 5, HBD 3, PSA 98.9, QED 0.55
Compound (SMILES): CC(C)CNC(=O)C(C)(C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C.O=C(O)/C=C/C(=O)O
InChIKey: WAGAVQUZTZABMR-YUOYOIGASA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 485.04, ALogP 2.78, HBA 5, HBD 3, PSA 98.9, QED 0.5
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)O.O=C(O)/C=C/C(=O)O
InChIKey: QDVGDYYOCOUBSP-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.08, ALogP 2, HBA 6, HBD 4, PSA 119.13, QED 0.39
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O
InChIKey: VBASBCIQPQJXLW-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 511.11, ALogP 2.25, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O
InChIKey: AKPKEPNKGHGDBE-UWGBBMEKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 497.08, ALogP 2.01, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3(F)CCNCC3)nc12
InChIKey: PRDCOFAMJJLIRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 408.44, ALogP 2.36, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: UCLIZEJSCGLLJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 484.54, ALogP 4.08, HBA 7, HBD 4, PSA 112.03, QED 0.29
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: BEXSRDRFSVXXPU-VFNWGFHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.53, ALogP 4.02, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: TWIFKBILIHXMMI-VLIAUNLRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 520.52, ALogP 4.16, HBA 7, HBD 4, PSA 112.03, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CCNCC3)nc12
InChIKey: SBDJADVTLNKDBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 355.37, ALogP 2.29, HBA 6, HBD 3, PSA 91.55, QED 0.67
Compound (SMILES): N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1
InChIKey: GVDYBVYAFKPQRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.37, ALogP 3.29, HBA 6, HBD 2, PSA 103.31, QED 0.56
Compound (SMILES): N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4c[nH]c5ncccc45)c3n2)cc1
InChIKey: DITFQVUGUFEPMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 409.41, ALogP 3.03, HBA 7, HBD 3, PSA 131.99, QED 0.42
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCCc3ccccc3)nc12
InChIKey: LFIGQSNDWNUIJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 397.44, ALogP 3.51, HBA 6, HBD 3, PSA 100, QED 0.41
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: NQILECKDJCJFOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 390.45, ALogP 2.27, HBA 7, HBD 4, PSA 112.03, QED 0.42
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: VKNMCBUJJJKJQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 502.53, ALogP 4.21, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: ZSSJFQNBWZACGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 501.54, ALogP 4.82, HBA 6, HBD 4, PSA 99.14, QED 0.27
Compound (SMILES): O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: YHYRJMSQKKPUGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 502.53, ALogP 4.21, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(CCC3CCNCC3)nc12
InChIKey: ZNOTUHKIYPIPHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 501.54, ALogP 4.74, HBA 6, HBD 3, PSA 100, QED 0.31
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(OCC3CCNCC3)nc12
InChIKey: TWPUKPNAJWOXOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 503.51, ALogP 4.18, HBA 7, HBD 3, PSA 109.23, QED 0.32
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-WFASDCNBSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-IUODEOHRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-DOMZBBRYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-SWLSCSKDSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1-c1nc2c(=O)[nH]c3cc(-c4ccccc4)ccc3c2[nH]1
InChIKey: QEECLILKOYZESR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.7, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3C(F)(F)F)nc12
InChIKey: HRSOWEMVVPAURP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439.82, ALogP 6.41, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3[N+](=O)[O-])nc12
InChIKey: SUERHDHTNGFCPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.82, ALogP 5.3, HBA 4, HBD 2, PSA 104.68, QED 0.31
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: VTGCIWWYBFGGNJ-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.82, ALogP 5.53, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)[nH]c(=O)c1nc(-c3c(F)cccc3Cl)[nH]c12
InChIKey: FTNFWJGKFMEIIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)c1
InChIKey: KTVYEQQSGWOYNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)cc1
InChIKey: YOUUXSOSPBCMRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: AVUOMYZMGMHQBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: VIVRTOOXGVMLDB-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 516.66, ALogP 3.63, HBA 6, HBD 3, PSA 121.8, QED 0.42
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: GHDJZKVROXOXFN-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 552.72, ALogP 3.39, HBA 7, HBD 3, PSA 138.87, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KUZXMNYNPRMUEY-RCZVLFRGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.61, ALogP 3.2, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: YZNJXTBHSBTOBC-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.69, ALogP 3, HBA 7, HBD 3, PSA 138.87, QED 0.39
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: YIMGVDKXHVEIIO-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.72, ALogP 3.39, HBA 7, HBD 3, PSA 138.87, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: OMLUYEROOPDNHV-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.6, ALogP 3.29, HBA 6, HBD 4, PSA 142.03, QED 0.34
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: VOWPGTLDLLNCCW-XNMGPUDCSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 546.64, ALogP 3.11, HBA 7, HBD 3, PSA 150.31, QED 0.39
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: JZUYZUVJGTTXPA-IXCJQBJRSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 560.67, ALogP 3.55, HBA 7, HBD 4, PSA 159.1, QED 0.3
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KVHHFIDHHDZIIL-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.55, ALogP 4.01, HBA 6, HBD 3, PSA 122.16, QED 0.44
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: WOCILHOYEVWEQE-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.58, ALogP 4.06, HBA 6, HBD 3, PSA 122.16, QED 0.41
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: AWVLZQFXOAXSIR-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 525.6, ALogP 4.45, HBA 6, HBD 3, PSA 122.16, QED 0.29
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: BXZSTNOKQQGVMY-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.61, ALogP 4.52, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: LQROOPRQSMOGNQ-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.64, ALogP 4.91, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: BFWPUQURSUWSSX-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.64, ALogP 3.89, HBA 6, HBD 2, PSA 109.77, QED 0.55
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: DQAQGHFLAWGFIR-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.69, ALogP 4.32, HBA 6, HBD 2, PSA 109.77, QED 0.46
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KSROWRDKNMGWAM-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.55, ALogP 4.18, HBA 5, HBD 3, PSA 112.93, QED 0.48
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: JXFXKGILDJHHDM-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.58, ALogP 4.22, HBA 5, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: YWGSHVRWIRHOKZ-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.61, ALogP 4.61, HBA 5, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCC(C)(C)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: WAALSHILIAIMSO-UFHPHHKVSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.69, ALogP 4.34, HBA 6, HBD 3, PSA 121.8, QED 0.42
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: UMEJXQHDOPQBIE-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.63, ALogP 4.74, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KVAHZESNRLLCNI-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.66, ALogP 3.77, HBA 7, HBD 2, PSA 119, QED 0.46
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: QFNJGBKSGUJJDF-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.69, ALogP 4.16, HBA 7, HBD 2, PSA 119, QED 0.33
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: SUADQWNXJXYSAE-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.58, ALogP 3.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: WDFBPYPFEHXVSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(F)cc3)c(=O)oc2c1
InChIKey: TTZOJUSYSHPFJJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.42, ALogP 5.26, HBA 3, HBD 0, PSA 39.44, QED 0.43
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIKey: CMVXSXQKCIEASR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.33, ALogP 5.89, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): COc1ccccc1Cc1cc2c(C)c(OC)c(C)c(C)c2oc1=O
InChIKey: OCIKJMOYJJXYOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.4, ALogP 4.33, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3)cc2c1C
InChIKey: GWLDYBULTJKXBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccccc3)c(=O)oc2c1C
InChIKey: IYQVJJRCWZSDNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccc(F)cc3)cc2c1C
InChIKey: SFAFBMCTCOQXBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 326.37, ALogP 4.46, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccc(F)cc3)c(=O)oc2c1C
InChIKey: LBDROKKDHALWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.34, ALogP 4.15, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C
InChIKey: YXEIXPIEHMXGPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccccc1Cc1cc2c(C)c(O)c(C)c(C)c2oc1=O
InChIKey: YMIVMZWPBGUNRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cc(C)c(OC)c(C)c3)c(=O)oc2c1
InChIKey: ICBAHKSDQHTOGR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.51, ALogP 5.75, HBA 4, HBD 0, PSA 48.67, QED 0.36
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: ZROLHBHDLIHEMS-HUUCEWRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in albino MF1 mouse vas deferens assessed as inhibition of electrically evoked vas deferens contraction by incubated for 13 mins followed by electrical stimulation for 2 mins
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.42, ALogP 4.96, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): COC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: HRKURXRITFZRNS-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 539.12, ALogP 2.43, HBA 7, HBD 3, PSA 125.2, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)CC1=O.O=C(O)CCC(=O)O
InChIKey: MMXVRORPEQJQSG-JLBKCEDKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 522.66, ALogP 2.14, HBA 6, HBD 4, PSA 136.2, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FGHNBSKLHNKAOS-HCLOXSOVSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 523.12, ALogP 2.54, HBA 6, HBD 4, PSA 119.13, QED 0.4
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: VAOOMQYCTRTUHG-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 509.09, ALogP 2.41, HBA 6, HBD 3, PSA 108.13, QED 0.47
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: LPOBOXYDUSJKNM-YGQSSHESSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 501.07, ALogP 3.76, HBA 5, HBD 3, PSA 98.9, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccn1.O=C(O)/C=C/C(=O)O
InChIKey: TWJBDFXMDWORAY-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502.06, ALogP 3.15, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cccnc1.O=C(O)/C=C/C(=O)O
InChIKey: OTLUFAJWMPLPNQ-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.06, ALogP 3.15, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)Nc2cccnc2)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: YJRQCSRYPFUXLF-RKSJUUMDSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.63, ALogP 2.95, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccncc1.O=C(O)/C=C/C(=O)O
InChIKey: TXFNTVNLQNAVQG-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.06, ALogP 3.15, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIKey: AZXVXQJMYXCWOU-YGQSSHESSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 519.06, ALogP 3.9, HBA 5, HBD 3, PSA 98.9, QED 0.47
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIKey: NZTWKHKHRXMGMY-AGDLHLBKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.03, ALogP 3.65, HBA 5, HBD 3, PSA 98.9, QED 0.48
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(C)cc1.O=C(O)/C=C/C(=O)O
InChIKey: BDLKCTUQNDYGBD-AFDICRJOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 501.07, ALogP 3.82, HBA 5, HBD 3, PSA 98.9, QED 0.49
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(OC)cc1.O=C(O)/C=C/C(=O)O
InChIKey: KMUUZWJSHWFOMV-TXFXHWNKSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.07, ALogP 3.52, HBA 6, HBD 3, PSA 108.13, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: GJUBORZVRNBSHS-OMPAKKSWSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 537.05, ALogP 4.03, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: OOBHUCDGGPCIQC-ADWCNJLESA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.05, ALogP 4.03, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1.O=C(O)/C=C/C(=O)O
InChIKey: GMRJOIDVBUYXOU-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 520.05, ALogP 3.29, HBA 6, HBD 3, PSA 111.79, QED 0.47
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cn1.O=C(O)/C=C/C(=O)O
InChIKey: YENZHOKGLNALNZ-CDUFDCNQSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 506.02, ALogP 3.04, HBA 6, HBD 3, PSA 111.79, QED 0.48
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncc(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: JMTUAXYINKFKBA-OJZCOZNFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 538.04, ALogP 3.43, HBA 6, HBD 3, PSA 111.79, QED 0.45
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cc(OC)ccn1.O=C(O)/C=C/C(=O)O
InChIKey: MJIGCOZDWCSAIN-WOPWHJBVSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 518.06, ALogP 2.91, HBA 7, HBD 3, PSA 121.02, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](C[C@H](O)[C@@H](N)CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C(C)C)n1.O=C(O)/C=C/C(=O)O
InChIKey: KXXVQXQRROMTOK-KHFCCCFJSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 516.09, ALogP 3.46, HBA 6, HBD 3, PSA 111.79, QED 0.47
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncccc1C.O=C(O)/C=C/C(=O)O
InChIKey: SHCGGZNMIACEJY-ARIQWCJUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.06, ALogP 3.21, HBA 6, HBD 3, PSA 111.79, QED 0.49
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(CC)(CC)CO.O=C(O)/C=C/C(=O)O
InChIKey: PDIPRAGAGFHGDS-AFFZKUOTSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.13, ALogP 2.79, HBA 6, HBD 4, PSA 119.13, QED 0.31
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC1(CO)CCCC1.O=C(O)/C=C/C(=O)O
InChIKey: VDXSQAREXHNZLD-AFFZKUOTSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.12, ALogP 2.54, HBA 6, HBD 4, PSA 119.13, QED 0.35
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC1(CO)CCCCC1.O=C(O)/C=C/C(=O)O
InChIKey: MPTIHTGQJBOZJA-RUVSUAKZSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 537.15, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KMKUHGYQKGFLNT-YZLUAOJISA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 575.19, ALogP 3.17, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KLVCBVLNAFDACD-HQTLOMLCSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: BCJISOOGYDGLRG-INXDDXHUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 547.14, ALogP 2.54, HBA 6, HBD 4, PSA 119.13, QED 0.4
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: KLVCBVLNAFDACD-BLHNCBPMSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2.O=C(O)/C=C/C(=O)O
InChIKey: JKYRXOBVAYWQBX-CKYBPGCBSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 575.19, ALogP 3.32, HBA 6, HBD 4, PSA 119.13, QED 0.36
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.O=C(O)/C=C/C(=O)O
InChIKey: ZGUFLKVSQCZISW-OOOIDCFASA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 588.19, ALogP 2.67, HBA 6, HBD 4, PSA 141.99, QED 0.33