lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2ccccc2)nn1
InChIKey: KOOJVECNAFOIHC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 264.29, ALogP 2.08, HBA 5, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): CC(C)(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: CIAMCSCXLHGTAG-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 320.4, ALogP 3.38, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2cccc(-c3ccccc3)c2)nn1
InChIKey: IEUNVZDUSWXILQ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.39, ALogP 3.75, HBA 5, HBD 1, PSA 73.8, QED 0.45
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2cccc(Oc3ccccc3)c2)nn1
InChIKey: XCAPCSTYYUONFZ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 356.39, ALogP 3.87, HBA 6, HBD 1, PSA 83.03, QED 0.43
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2cccc(OCc3ccccc3)c2)nn1
InChIKey: OUDSAHHABPROFB-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 3.66, HBA 6, HBD 1, PSA 83.03, QED 0.41
Compound (SMILES): COC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: KLIYPADIEDQSSM-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 322.32, ALogP 1.87, HBA 7, HBD 1, PSA 100.1, QED 0.45
Compound (SMILES): CCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: JSSVSAILWQCWQT-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.35, ALogP 2.26, HBA 7, HBD 1, PSA 100.1, QED 0.44
Compound (SMILES): CCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: XPFQZUZEVIFWLX-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.38, ALogP 2.65, HBA 7, HBD 1, PSA 100.1, QED 0.42
Compound (SMILES): N#Cc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: DVZHGHIYWRPKCX-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.3, ALogP 1.95, HBA 6, HBD 1, PSA 97.59, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2cccc(S(N)(=O)=O)c2)nn1
InChIKey: BTRLYGRHABVYGM-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.37, ALogP 0.73, HBA 7, HBD 2, PSA 133.96, QED 0.53
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2cccc(C(=O)O)c2)nn1
InChIKey: QFESNBYRDVXRQG-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.3, ALogP 1.78, HBA 6, HBD 2, PSA 111.1, QED 0.56
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccc(O)cc3)nn2)cc1
InChIKey: ZQOZXWHQQNNEJY-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.35, ALogP 3.33, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3cccc(O)c3)nn2)cc1
InChIKey: MURVNISEQCRMTI-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 307.35, ALogP 3.33, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccccc3O)nn2)cc1
InChIKey: LECSTSNQQMMMFP-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 307.35, ALogP 3.33, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccccc3[N+](=O)[O-])nn2)cc1
InChIKey: ULKWGJGIASNAEZ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.35, ALogP 3.53, HBA 6, HBD 0, PSA 90.92, QED 0.4
Compound (SMILES): Cc1ccccc1C(=O)c1cn(-c2ccc(C(C)C)cc2)nn1
InChIKey: GITRXKMSHUQQGQ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.38, ALogP 3.93, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: YZIQNVDBRMRXLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.51, ALogP 3.44, HBA 9, HBD 1, PSA 90.88, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2
InChIKey: XJCBJODXECFWKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.57, ALogP 4.22, HBA 9, HBD 1, PSA 90.88, QED 0.49
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2
InChIKey: XAGKIEPLWNBTMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.58, ALogP 3.45, HBA 10, HBD 0, PSA 104.79, QED 0.44
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCN)c3)ccc1-2
InChIKey: SAQOOZKFNVGTOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.53, ALogP 3.41, HBA 9, HBD 1, PSA 96.67, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2
InChIKey: KVIPUOUWTGQOGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.57, ALogP 3.67, HBA 9, HBD 1, PSA 113.74, QED 0.48
Compound (SMILES): Cc1nc(-c2nc3c(s2)CCOc2cc(-c4cnn(CCO)c4)ccc2-3)n(C(C)C)n1
InChIKey: FMHBWTDRUBUIMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.54, ALogP 3.75, HBA 9, HBD 1, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIKey: VRJUJTMBOARYOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.51, ALogP 4.2, HBA 9, HBD 1, PSA 90.88, QED 0.45
Compound (SMILES): CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2
InChIKey: GVJDMMGOEYUPOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.58, ALogP 3.8, HBA 10, HBD 2, PSA 116.9, QED 0.46
Compound (SMILES): CC(C)n1c(-c2nc3c(s2)CCOc2cc(-c4cnn(CC(C)(C)O)c4)ccc2-3)n[nH]c1=O
InChIKey: ZCIKTYHGDNOCCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.57, ALogP 3.51, HBA 9, HBD 2, PSA 110.85, QED 0.47
Compound (SMILES): CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: JYBBRWIADLMZMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.53, ALogP 3.02, HBA 10, HBD 2, PSA 116.9, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCN(c4ncccn4)CC3)c(=O)oc2c1
InChIKey: ZHTSGNRVLVCBPN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) oligomer dissociation after 16 to 18 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.4, ALogP 1.6, HBA 8, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCOCC3)c(=O)oc2c1
InChIKey: NYFWPJFXEQUWEH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) oligomer dissociation after 16 to 18 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.31, ALogP 1.32, HBA 6, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: QGVJOWMACGPXFH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta ((1 to 42) (unknown origin) oligomer assembly after 30 mins by biotinyl-streptavidin assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 391.47, ALogP 3.94, HBA 5, HBD 0, PSA 59.75, QED 0.47
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c1
InChIKey: SITVQBISBMTIAC-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman method
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.51, ALogP 6.09, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: GDFNKJSVDGBNRH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta ((1 to 42) (unknown origin) oligomer assembly after 30 mins by biotinyl-streptavidin assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 392.46, ALogP 2.8, HBA 6, HBD 0, PSA 62.99, QED 0.47
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCC(c4ccccc4)CC3)c(=O)oc2c1
InChIKey: PDFSKGAJGHYXDV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta ((1 to 42) (unknown origin) oligomer assembly after 30 mins by biotinyl-streptavidin assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 3.86, HBA 5, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCN(c4ccccc4)CC3)c(=O)oc2c1
InChIKey: NPQPMICFMUSKQY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) oligomer dissociation after 16 to 18 hrs by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.43, ALogP 2.81, HBA 6, HBD 0, PSA 62.99, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: SSPKZXZLNSQEHB-FCDAVOGYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at human MDM2
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 1599.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QWTNEVFPUSLSCU-FTZOFIEWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at human MDM2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1059.21
Compound (SMILES): CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1
InChIKey: PVRYEWOXWGDQHA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at human GST-tagged MDM2 assessed as inhibition of binding to full length p53
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 686.45, ALogP 5.89, HBA 6, HBD 1, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IDKAKZRYYDCJDU-HBMMIIHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy binding assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 562.51, ALogP 5.3, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: KGIZCIZPMJHHBJ-LPZWIQKBSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human recombinant full length N-terminal his-tagged MDMX expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2123.49
Compound (SMILES): COc1cc(CCC(=O)C2=C(CCc3ccc(O)c(OC)c3)NC(=O)NC2c2ccccc2)ccc1O
InChIKey: IUHACRHUIHZWCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 36330 nM (pChEMBL 4.440000057220459)
Descriptors: MW 502.57, ALogP 4.56, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): COc1cc(CCC(=O)C2=C(CCc3ccc(O)c(OC)c3)NC(=O)NC2c2ccc(O)cc2)ccc1O
InChIKey: YAMXXAMAMBGNSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 518.57, ALogP 4.26, HBA 7, HBD 5, PSA 137.35, QED 0.27
Compound (SMILES): COc1ccc(C2NC(=O)NC(CCc3ccc(O)c(OC)c3)=C2C(=O)CCc2ccc(O)c(OC)c2)cc1
InChIKey: MVXZJSXGWTZVKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 532.59, ALogP 4.57, HBA 7, HBD 4, PSA 126.35, QED 0.29
Compound (SMILES): COc1cc(CCC(=O)C2=C(CCc3ccc(O)c(OC)c3)NC(=O)NC2c2ccc(O)c(OC)c2)ccc1O
InChIKey: FHNQCIPSYFHZTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 56420 nM (pChEMBL 4.25)
Descriptors: MW 548.59, ALogP 4.27, HBA 8, HBD 5, PSA 146.58, QED 0.24
Compound (SMILES): COc1cc(CCC(=O)C2=C(CCc3ccc(O)cc3)NC(=O)NC2c2ccccc2)ccc1O
InChIKey: NYUZMWZMBQOSOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.54, ALogP 4.55, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): COc1cc(CCC2=C(C(=O)CCc3ccc(O)cc3)C(c3ccccc3)NC(=O)N2)ccc1O
InChIKey: YGTKGWZXQMNINC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 20940 nM (pChEMBL 4.679999828338623)
Descriptors: MW 472.54, ALogP 4.55, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): COc1ccc(C2NC(=O)NC(CCc3ccc(O)cc3)=C2C(=O)CCc2ccc(O)c(OC)c2)cc1
InChIKey: PVMYESAYOVCSEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 502.57, ALogP 4.56, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): COc1ccc(C2NC(=O)NC(CCc3ccc(O)c(OC)c3)=C2C(=O)CCc2ccc(O)cc2)cc1
InChIKey: OGHYQKOJVDYUCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.57, ALogP 4.56, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): O=C1NC(CCc2ccc(O)cc2)=C(C(=O)CCc2ccc(O)cc2)C(c2ccccc2)N1
InChIKey: HINLEBWRXRYJRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 442.52, ALogP 4.54, HBA 4, HBD 4, PSA 98.66, QED 0.41
Compound (SMILES): COc1ccc(C2NC(=O)NC(CCc3ccc(O)cc3)=C2C(=O)CCc2ccc(O)cc2)cc1
InChIKey: QQNCIEKCXFXOIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 472.54, ALogP 4.55, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccccc3F)nn2)cc1
InChIKey: IJUMBLTWLNWWER-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 309.34, ALogP 3.76, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccccc3C(F)(F)F)nn2)cc1
InChIKey: NHNPPAHOHUGRJU-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.35, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)c1cn(-c2ccc(C(C)C)cc2)nn1
InChIKey: GOEIDIVFRPBPBV-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.38, ALogP 3.63, HBA 5, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccccc3N)nn2)cc1
InChIKey: YRZZUVGMCLRIDH-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 306.37, ALogP 3.2, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3cccc(N)c3)nn2)cc1
InChIKey: REMRQYMGZUCAGE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.37, ALogP 3.2, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): O=C(O)CCCSc1nc2ccccc2n1Cc1cc(Cl)cc2c1CC(=O)N2
InChIKey: AVHMLVAFZPEPOV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.9, ALogP 4.19, HBA 5, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): CCCC(Cn1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21)C(=O)O
InChIKey: MOWWJKLDGJIOQQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.38, ALogP 4.02, HBA 6, HBD 2, PSA 97.09, QED 0.41
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)n(Cc2cccc3c2CC(=O)N3)c2ccccc21
InChIKey: IISHZWLYDWPZIZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.16, HBA 5, HBD 2, PSA 93.33, QED 0.64
Compound (SMILES): CCCC(Cn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21)C(=O)O
InChIKey: URPWZBPLTDXUOK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.34, ALogP 3.61, HBA 5, HBD 2, PSA 93.33, QED 0.55
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21
InChIKey: HGSJUJNYFCUFGB-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 472.34, ALogP 3.92, HBA 5, HBD 2, PSA 93.33, QED 0.55
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2CC(=O)N3)c2ccccc21
InChIKey: RVEBHMQQWJLMKI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.89, ALogP 3.82, HBA 5, HBD 2, PSA 93.33, QED 0.6
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21
InChIKey: FZKNYRXOLCFYLB-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.26, ALogP 2.58, HBA 5, HBD 2, PSA 93.33, QED 0.65
Compound (SMILES): O=C1NCc2ccc(Cl)cc21
InChIKey: VCEOKEOSVQLRNW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 167.59, ALogP 1.58, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2cc(Cl)cc3c2CC(=O)N3)c2ccccc21
InChIKey: OOAQLSFSKPKDLW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.81, ALogP 2.47, HBA 5, HBD 2, PSA 93.33, QED 0.71
Compound (SMILES): O=C1Cc2cccc(Cl)c2N1
InChIKey: FPDLUAACCNVSQA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2s1
InChIKey: NOVHYVKPKWACML-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 185.63, ALogP 2.24, HBA 2, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): CN1C(=O)Cc2ccc(Cl)cc21
InChIKey: SIBHQHVZRLURMW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 181.62, ALogP 1.86, HBA 1, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C1Cc2c(Cl)cccc2N1
InChIKey: XNSPDJAXCBZCRV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1Cc2cc(Cl)ccc2N1
InChIKey: WWJLCYHYLZZXBE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1Cc2ccc(Br)cc2N1
InChIKey: JARRYVQFBQVOBE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 570000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 212.05, ALogP 1.94, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCC(Oc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: UYDDASUEYNUOFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 846.32, ALogP 4.45, HBA 15, HBD 2, PSA 208.5, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCC(C)Oc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: GZIPQVGZKJOSHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 820.28, ALogP 3.96, HBA 15, HBD 3, PSA 217.29, QED 0.09
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: ANVSBKWSKKMDIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 807.24, ALogP 4, HBA 16, HBD 2, PSA 214.49, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: IQPRWACFMCVAAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 821.27, ALogP 4.39, HBA 16, HBD 2, PSA 214.49, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: CKOIOGZBUCBMQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 835.3, ALogP 4.78, HBA 16, HBD 2, PSA 214.49, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: PBRVAQVSLKUOCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 831.26, ALogP 4, HBA 16, HBD 2, PSA 214.49, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: HHQCBJOVBHTNID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 851.3, ALogP 4.01, HBA 17, HBD 2, PSA 223.72, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: BVFJPTPBIZMCEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 863.35, ALogP 5.56, HBA 16, HBD 2, PSA 214.49, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: MIFIGADYRUJHHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 806.26, ALogP 3.57, HBA 15, HBD 3, PSA 217.29, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: VQMLDWHHSUYPIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 820.29, ALogP 3.96, HBA 15, HBD 3, PSA 217.29, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCN(CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: KYAXDNMYCYBVHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 875.36, ALogP 3.6, HBA 16, HBD 2, PSA 211.74, QED 0.11
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: FIHKWEQJEDRIFS-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2cccnc2)c1
InChIKey: AJBSMEZQBMAOOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: UXPIKCPUSKMEIH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: NXHPVXNYPQJIOB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(C(=O)NO)c1
InChIKey: OTVCGIWBAYNHOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)NO)c1
InChIKey: HMIQPPRQWABYPJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 151.16, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(CNc2ccccc2)c1
InChIKey: VDWLMDMXGUDBPR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: XEHCHKBXLKRMMJ-MDZDMXLPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.3, ALogP 2.46, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CC[C@@H]3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: JFIAVEATUHYZRN-SFHVURJKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471.52, ALogP 3.61, HBA 10, HBD 1, PSA 112.89, QED 0.4
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1
InChIKey: SITVIGRZUIUBEV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1
InChIKey: BGFXQHQMJCEQEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 254.72, ALogP 1.99, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1
InChIKey: TYTHSTLCRVNEAN-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.33, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: CSWXXYOKFXHTOD-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)nc1
InChIKey: PKQIBCQLDRUHEO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccccc1
InChIKey: PXVQMUATEFMGFD-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 219.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NWLAQVPLGMABHV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 264.28, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.47
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc(N)c1
InChIKey: LPUSMQXNPXCRTA-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 234.3, ALogP 1.52, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1
InChIKey: SFSMPEDWDOLQDX-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1cccc(CCc2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: RJIQGIMBNQWHJB-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.43, HBA 5, HBD 1, PSA 70.14, QED 0.72
Compound (SMILES): CCOc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: OIXKIOXZFPDZFR-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 361.45, ALogP 3.7, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): Cc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: NHDNZGVSBIDYEI-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 331.42, ALogP 3.61, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): CSc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: PNWFQVJDHDEISM-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 363.49, ALogP 4.02, HBA 5, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AZPUAKGNQXURGA-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) assessed as increase in venus-tagged N-terminal beta-arrestin-2 recruitment by BRET assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.55, ALogP 3.19, HBA 10, HBD 0, PSA 132.9, QED 0.34
Compound (SMILES): COC(=O)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICJYWRXMAGHSJZ-BNSSAQQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 2.54, HBA 10, HBD 0, PSA 135.41, QED 0.34
Compound (SMILES): CCOC(=O)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NSQSBDZVBDVMKE-KRPMOIONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 2.93, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CC(=O)OC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JXVXRLSOUPSFOD-CRLUQUNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.59, ALogP 3.71, HBA 10, HBD 0, PSA 135.41, QED 0.31