lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1
InChIKey: YCUUSGPXPIBQIQ-RLSDIYDTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 309.48, ALogP 2.19, HBA 4, HBD 4, PSA 67.15, QED 0.56
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: VTKFSONVTHBFEO-JRZJBTRGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 478.53, ALogP 0.68, HBA 8, HBD 5, PSA 174.87, QED 0.26
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: ZJABANWPMRWEIN-GITCGBDTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 582.68, ALogP 2.97, HBA 8, HBD 5, PSA 174.87, QED 0.18
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: FHIDQJNETPMUKT-YSYXNDDBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 623.52, ALogP 3.66, HBA 8, HBD 5, PSA 174.87, QED 0.17
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3cc4ccccc4cn3)C2)C(=O)O)c(C)c1
InChIKey: VIXCZHQOFMNKKK-YNMFNDETSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 581.7, ALogP 3.44, HBA 8, HBD 4, PSA 159.08, QED 0.22
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)c(C)c1
InChIKey: FQNWZNJQJCOFLO-QWAKEFERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.64, ALogP 2.28, HBA 8, HBD 4, PSA 159.08, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-LLVKDONJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCc3c[nH]c(N)n3)C2)C(=O)O)c(C)c1
InChIKey: NQIDSPULBQYTFY-DAFXYXGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.59, ALogP 0.93, HBA 8, HBD 5, PSA 188.86, QED 0.3
Compound (SMILES): CN([C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UKQQNICRUFWBLJ-NASUQTAISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 579.68, ALogP 3.37, HBA 8, HBD 3, PSA 150.29, QED 0.25
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: PGNZFYZHZJNYCD-AKRCKQFNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 554.63, ALogP 2.35, HBA 8, HBD 5, PSA 174.87, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNC3=NCCN3)C2)C(=O)O)c(C)c1
InChIKey: SGFMXQOBRWDXTR-NNBQYGFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.63, ALogP 0.32, HBA 9, HBD 5, PSA 170.58, QED 0.24
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C1=NOC(CCCCNc2ccccn2)C1
InChIKey: QSLIIULVEYKKMJ-BPARTEKVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.61, ALogP 2.51, HBA 8, HBD 4, PSA 159.08, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCc3cccc(N)n3)C2)C(=O)O)c(C)c1
InChIKey: GGRUDVFFGADXJD-IJHRGXPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 517.61, ALogP 1.6, HBA 8, HBD 4, PSA 173.07, QED 0.35
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3nccc4ccccc34)C2)C(=O)O)c(C)c1
InChIKey: XJVKHCQPUZNFDV-TUXUZCGSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 581.7, ALogP 3.44, HBA 8, HBD 4, PSA 159.08, QED 0.22
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC(c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: INGDHYBUWPVOQF-DCYPJBMNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 553.62, ALogP 3.43, HBA 5, HBD 2, PSA 124.09, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O
InChIKey: VJKWDOHVIUYNBB-JKGBFCRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.71, ALogP 3.64, HBA 8, HBD 4, PSA 159.08, QED 0.21
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: KJEBFTVYEJJYBP-JRZJBTRGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 527, ALogP 1.65, HBA 8, HBD 5, PSA 174.87, QED 0.24
Compound (SMILES): N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: FLRCFRLFEXWKEC-AXDSSHIGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 338.37, ALogP -0.34, HBA 7, HBD 5, PSA 154.72, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCC(=O)Nc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIKey: WASHWFMKJZQLLD-DAFXYXGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 534.6, ALogP 1.14, HBA 8, HBD 5, PSA 191.94, QED 0.27
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: XFDKWSFQBFPAAC-OZBJMMHXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 528.59, ALogP 1.84, HBA 8, HBD 5, PSA 174.87, QED 0.21
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: XALBNVRGPPBLSG-INSVYWFGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.42, ALogP 1.99, HBA 8, HBD 5, PSA 174.87, QED 0.24
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)cc1
InChIKey: HGURBFCYYSMPRT-BPARTEKVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.64, ALogP 2.48, HBA 8, HBD 4, PSA 159.08, QED 0.27
Compound (SMILES): CC(C)CC1CC(=O)N(c2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)C1=O
InChIKey: RBEBHTTXTRLDHD-BCXZNTRWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 519.6, ALogP 2.92, HBA 5, HBD 2, PSA 124.09, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: BUGHUSKVWNVUCW-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.51, ALogP 2.12, HBA 4, HBD 2, PSA 107.02, QED 0.64
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: XUYCSWSUVSTTQV-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 497.55, ALogP 3.15, HBA 4, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCN=C(N)N)C2)C(=O)O)c(C)c1
InChIKey: ONXOUPOQMPFEEV-LWKPJOBUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.59, ALogP 0.05, HBA 7, HBD 5, PSA 198.56, QED 0.15
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(F)c1)N/C(=N/c1cccnc1)NC#N
InChIKey: BQEJHNUSSYBLPR-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.25, ALogP 2.82, HBA 4, HBD 3, PSA 102.2, QED 0.18
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/c1cccnc1)NC#N
InChIKey: ZRYMZYJAOOWFPI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.71, ALogP 3.33, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AECLAEDYDCKFJG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC(/N=C(\NC#N)Nc2cccnc2)C(C)(Cl)Cl)cc1
InChIKey: JXMYQZCXDPZXLE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.29, ALogP 3.18, HBA 4, HBD 3, PSA 102.2, QED 0.23
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: ZSJLKPFKJJRRGN-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.49, ALogP 1.64, HBA 5, HBD 2, PSA 124.09, QED 0.57
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(F)cc(F)c1)N/C(=N/c1cccnc1)NC#N
InChIKey: UOHSXGWRHRNIMP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.24, ALogP 2.96, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: VWXQCJYCNKGDEL-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.71, ALogP 3.33, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): N#CN/C(=N\C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl)Nc1cccnc1
InChIKey: PCQPNLGLGNWDNM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.13, ALogP 3.7, HBA 4, HBD 3, PSA 102.2, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)NC(/N=C(\NC#N)Nc2cccnc2)C(C)(Cl)Cl)c1
InChIKey: YDSGFVBWOIKUOS-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.29, ALogP 3.18, HBA 4, HBD 3, PSA 102.2, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)N/C(=N\C(NC(=O)c1ccc(Cl)cc1)C(C)(C)C)Nc1cccnc1
InChIKey: YWEVIYPMZGZZOP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 467, ALogP 2.7, HBA 5, HBD 3, PSA 115.79, QED 0.45
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: JWDFABXGRAXHNT-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.16, ALogP 3.44, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CCCCC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: YZTXIUCAYUNLHB-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 4.36, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): O=C(NC(NC(=S)Nc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIKey: NGYTUKPJYXGBDF-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.17, ALogP 4.15, HBA 3, HBD 3, PSA 66.05, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: QPBVMPSYTAHRNI-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 531.61, ALogP 3.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): C=CCC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: XLFLOQIOYZSTCT-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.91, ALogP 3.74, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): C=CC(C)(C)CC(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: RRSFWHRTCCIBPE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.91, ALogP 3.74, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CCC(CC)(CCC#N)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: RGQNJIIWPCTVRZ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.96, ALogP 4.25, HBA 5, HBD 3, PSA 125.99, QED 0.17
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)N[N+](=O)[O-]
InChIKey: HIHJTATVMRMPHK-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.86, ALogP 2.9, HBA 5, HBD 3, PSA 121.55, QED 0.23
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NS(N)(=O)=O
InChIKey: PWRTXFFFEVPTCB-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 438.94, ALogP 1.91, HBA 5, HBD 4, PSA 138.57, QED 0.32
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: IUUVGCZLXIUONK-WUJWULDRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.53, ALogP 0.29, HBA 10, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCCNc2ccccn2)C1
InChIKey: VARGEGBPOJSISM-CVMIBEPCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.55, ALogP 1.36, HBA 8, HBD 4, PSA 159.08, QED 0.31
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=C/[N+](=O)[O-])Nc1cccnc1
InChIKey: WOUKEIYSZSAXRR-FOWTUZBSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 403.87, ALogP 3.61, HBA 6, HBD 3, PSA 109.19, QED 0.37
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: RQPCQXRFBGZJFW-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.87, ALogP 3.18, HBA 4, HBD 3, PSA 102.2, QED 0.25
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(S)=N/c1cccnc1
InChIKey: YFTMELUSFCLREP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.91, ALogP 4.04, HBA 3, HBD 3, PSA 66.38, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: JYRRZNYFIFNIGM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 517.41, ALogP 5.28, HBA 8, HBD 1, PSA 88.87, QED 0.38
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c1
InChIKey: WIGUVQBLQNQDPX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 369.81, ALogP 4.53, HBA 6, HBD 1, PSA 76.4, QED 0.71
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: BHUDKNGNZZAIQI-AXJMSPCVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 553.62, ALogP 3.11, HBA 5, HBD 2, PSA 124.09, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: FJRZROFSQHKYGT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 525.56, ALogP 2.72, HBA 5, HBD 2, PSA 124.09, QED 0.44
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(c3ccc(O)cc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: INUDDRIICKNGOP-WIXBZOCESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 555.59, ALogP 2.74, HBA 6, HBD 3, PSA 144.32, QED 0.34
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: XSLIRFLSVLKSGH-WIXBZOCESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 539.59, ALogP 3.04, HBA 5, HBD 2, PSA 124.09, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: QVXKEVCSWQRIDQ-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.53, ALogP 2.79, HBA 5, HBD 2, PSA 124.09, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)c3ccncc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: CLPRQJSEJCZDKB-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.52, ALogP 2.19, HBA 6, HBD 2, PSA 136.98, QED 0.44
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: VTKFSONVTHBFEO-JRZJBTRGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.53, ALogP 0.68, HBA 8, HBD 5, PSA 174.87, QED 0.26
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-LLVKDONJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC(c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: INGDHYBUWPVOQF-DCYPJBMNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 553.62, ALogP 3.43, HBA 5, HBD 2, PSA 124.09, QED 0.39
Compound (SMILES): CC(C)CC1CC(=O)N(c2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)C1=O
InChIKey: RBEBHTTXTRLDHD-BCXZNTRWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.6, ALogP 2.92, HBA 5, HBD 2, PSA 124.09, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: XUYCSWSUVSTTQV-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.55, ALogP 3.15, HBA 4, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AECLAEDYDCKFJG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: ZSJLKPFKJJRRGN-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.49, ALogP 1.64, HBA 5, HBD 2, PSA 124.09, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: QPBVMPSYTAHRNI-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.61, ALogP 3.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]-histamine from rat H4R expressed in HEK293T cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cc1[nH]c2cccc(NC(=O)c3ccc(F)cc3)c2c1CCN(C)C
InChIKey: WMCLJWPYJWRZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for inhibition of skolin-stimulated adenylate cyclase in cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]-histamine from mouse H4R expressed in HEK293T cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor L175'5.39V mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor E182'5.46Q mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at Homo sapiens (human) histamine H4 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3R
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in human U2OS cells assessed as recruitment of beta-arrestin after 2 hrs by PathHunter beta-galactosidase enzyme fragment complementation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity in Nluc-hH3R assessed in HEK293 cells by NanoBRET binding assay
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine 4 receptor (unknown origin)
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P1294 from human H3R receptor expressed in HEK293 cells by radioligand competition binding assay
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse H4R by [35S]-GTPgammaS-binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77