lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1nccs1
InChIKey: DWZJDIBKSXNONS-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 503.05, ALogP 3.81, HBA 8, HBD 2, PSA 87.46, QED 0.38
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ncccn1
InChIKey: JFBQVMGFFDWYRE-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.01, ALogP 3.14, HBA 8, HBD 2, PSA 100.35, QED 0.39
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1cnccn1
InChIKey: ALDYWKCOIHUPAG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.01, ALogP 3.14, HBA 8, HBD 2, PSA 100.35, QED 0.39
Compound (SMILES): CC(O)CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIKey: SHTWNFWCUXHAJL-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.96, ALogP 3, HBA 6, HBD 2, PSA 74.57, QED 0.6
Compound (SMILES): CC(C)C(O)CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIKey: IERGYYXBVSJFOR-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 462.02, ALogP 3.63, HBA 6, HBD 2, PSA 74.57, QED 0.54
Compound (SMILES): C[C@H](O)CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIKey: SHTWNFWCUXHAJL-ZDUSSCGKSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.96, ALogP 3, HBA 6, HBD 2, PSA 74.57, QED 0.6
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(C)c3ccco3)sc21
InChIKey: OHECYBQYNPYFOO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.05, ALogP 5.49, HBA 6, HBD 1, PSA 67.48, QED 0.33
Compound (SMILES): CCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(C)c3ccco3)sc21
InChIKey: UNYJGAONQYGWJT-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.08, ALogP 5.88, HBA 6, HBD 1, PSA 67.48, QED 0.29
Compound (SMILES): COCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(C)c3ccco3)sc21
InChIKey: MNRSOCSLHRGHDZ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 528.07, ALogP 5.12, HBA 7, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): CC(CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(CCO)c2s1)c1ccco1
InChIKey: FFZYFYJLWPIUNN-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.05, ALogP 4.47, HBA 7, HBD 2, PSA 87.71, QED 0.33
Compound (SMILES): CC(CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(CCCO)c2s1)c1ccco1
InChIKey: AVHXFNBHPARSTM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.07, ALogP 4.86, HBA 7, HBD 2, PSA 87.71, QED 0.29
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)C[C@@H](O)c1ccccn1
InChIKey: TUOXSRSZGSCDAC-JOCHJYFZSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.02, ALogP 3.74, HBA 7, HBD 2, PSA 87.46, QED 0.39
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1cnccn1
InChIKey: ALDYWKCOIHUPAG-OAQYLSRUSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.01, ALogP 3.14, HBA 8, HBD 2, PSA 100.35, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(C)(C)CNC3=O
InChIKey: VJAHGMGIKOZVQK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 244.29, ALogP 2.2, HBA 2, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(C)(C)CNC3
InChIKey: LNXGEZTVGYKWLB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 230.31, ALogP 2.56, HBA 2, HBD 2, PSA 37.05, QED 0.79
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(C)(C)CN(C)C3=O
InChIKey: SMCMIKUTQBNQQB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 258.32, ALogP 2.54, HBA 2, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)C(=O)NCC1(C)C
InChIKey: XYCJFLYQOWEXKS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 258.32, ALogP 2.21, HBA 3, HBD 1, PSA 43.26, QED 0.85
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1(CCC1)CNC3=O
InChIKey: DWAQRLGITXATEF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.3, ALogP 2.34, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(C)CNC3=O
InChIKey: QUZDEPDRLISWOP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 230.27, ALogP 2.02, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): CCC1(CC)CNC(=O)c2[nH]c3ccc(OC)cc3c21
InChIKey: CLOCLFANNHMWJJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 272.35, ALogP 2.98, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(CCOC(C)=O)CNC3=O
InChIKey: CFGCMBQPGUSLQM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.33, ALogP 1.96, HBA 4, HBD 2, PSA 80.42, QED 0.85
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccccc3c21
InChIKey: OZGIWBLZFNJEGM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 200.24, ALogP 2.01, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)C(C)CNC3=O
InChIKey: CPENWIJUXFAOFN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 214.27, ALogP 2.32, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(-c4ccccc4)cc3c21
InChIKey: UJXQNOBWNNYANY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.34, ALogP 3.68, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(Br)cc3c21
InChIKey: LDWIDZHFSJLHDY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.14, ALogP 2.78, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(O)cc3c21
InChIKey: BPJWJZKAWLBTSZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 216.24, ALogP 1.72, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(OCc4ccccc4)cc3c21
InChIKey: VPHYCIZODIHZGA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.36, ALogP 3.59, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc2[nH]c3c(c2c1)C(C)CNC3=O
InChIKey: MDJKMRCVAFYVKB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 257.29, ALogP 1.97, HBA 2, HBD 3, PSA 73.99, QED 0.73
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(N)=O)cc3c21
InChIKey: RQUXUIUSBMHEHX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 243.27, ALogP 1.11, HBA 2, HBD 3, PSA 87.98, QED 0.7
Compound (SMILES): CNC(=O)c1ccc2[nH]c3c(c2c1)C(C)CNC3=O
InChIKey: BRIQQINVZPOXJI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.29, ALogP 1.37, HBA 2, HBD 3, PSA 73.99, QED 0.72
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)N(C)C)cc3c21
InChIKey: AAAAKTROWFNLEP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.32, ALogP 1.72, HBA 2, HBD 2, PSA 65.2, QED 0.83
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)NC4CCCCC4)cc3c21
InChIKey: QMTUMCOIAMLYMP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.41, ALogP 3.08, HBA 2, HBD 3, PSA 73.99, QED 0.79
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)N4CCCCC4)cc3c21
InChIKey: DEXVRLPLUSQKEM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.39, ALogP 2.64, HBA 2, HBD 2, PSA 65.2, QED 0.85
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccccc4)cc3c21
InChIKey: MCLIWBCBRKSYEZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.36, ALogP 3.27, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)NCc4ccccc4)cc3c21
InChIKey: FTFJZUWGTXFSTQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.39, ALogP 2.94, HBA 2, HBD 3, PSA 73.99, QED 0.69
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)NCCc4ccccc4)cc3c21
InChIKey: ZBSXKIJFAWRXHO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 2.99, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccnc4)cc3c21
InChIKey: MZSMIEPPSMSLPK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.35, ALogP 2.66, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccncc4)cc3c21
InChIKey: OSDRBLGNCDFLBO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.35, ALogP 2.66, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nccs4)cc3c21
InChIKey: BWAAJKNSRSFMMW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.38, ALogP 2.72, HBA 4, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccon4)cc3c21
InChIKey: SVWGBKUPNDCMTC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.31, ALogP 2.26, HBA 4, HBD 3, PSA 100.02, QED 0.68
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccncn4)cc3c21
InChIKey: GYLUFIDGYTYMOQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.34, ALogP 2.06, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cnccn4)cc3c21
InChIKey: SCZSZUZHNGMDLI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.34, ALogP 2.06, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncccn4)cc3c21
InChIKey: KDRXCVVKZIRYMZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.34, ALogP 2.06, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc5ccccc5s4)cc3c21
InChIKey: AHGCYGCCKBQXJF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.44, ALogP 3.88, HBA 4, HBD 3, PSA 86.88, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2[nH]c3c(c2c1)C(C)CNC3=O
InChIKey: HWBJYDRREYKVIL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.39, ALogP 3.58, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccccc4F)cc3c21
InChIKey: VRSXQRFFXZUSGP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 337.35, ALogP 3.41, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccccc4Br)cc3c21
InChIKey: LZFAKIYGNFRNII-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.26, ALogP 4.03, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccccc4C#N)cc3c21
InChIKey: QBBJUOOPQOTTLK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.14, HBA 3, HBD 3, PSA 97.78, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccccc4C(N)=O)cc3c21
InChIKey: FHJOEWCOPYPMQW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.39, ALogP 2.37, HBA 3, HBD 4, PSA 117.08, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1
InChIKey: QGYLEPKDMPMBPQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 333.39, ALogP 3.58, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC(C)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1
InChIKey: LYTVARFHLKUMIM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.45, ALogP 4.39, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cc3c21
InChIKey: MXMHFHLETXEEBL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.47, ALogP 4.56, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(F)c4)cc3c21
InChIKey: FGRIBKVJKHGVKJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.35, ALogP 3.41, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(Cl)c4)cc3c21
InChIKey: SFNYYJNUCUHONX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.81, ALogP 3.92, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(Br)c4)cc3c21
InChIKey: ZPGNQCXYWXRURT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.26, ALogP 4.03, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(C#N)c4)cc3c21
InChIKey: BWMYAAGVSXHFLF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 344.37, ALogP 3.14, HBA 3, HBD 3, PSA 97.78, QED 0.67
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1
InChIKey: LHXHLXVGEPJZDV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.43, ALogP 3.44, HBA 4, HBD 3, PSA 100.29, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)c1
InChIKey: ZUYNCVDOWWSWTM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.42, ALogP 3.23, HBA 3, HBD 4, PSA 103.09, QED 0.56
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(C(N)=O)c4)cc3c21
InChIKey: GJAZEBCLMQRBQD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.39, ALogP 2.37, HBA 3, HBD 4, PSA 117.08, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1
InChIKey: MEILYTFCNYTEMN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.39, ALogP 3.58, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1
InChIKey: HMEVETSOKVZITQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.45, ALogP 4.39, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cc3c21
InChIKey: USRHDCXZMWWLEP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.47, ALogP 4.56, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(F)cc4)cc3c21
InChIKey: GSJWLLLMOKRRED-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.35, ALogP 3.41, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(Cl)cc4)cc3c21
InChIKey: VLFWUBSOPITFCC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.81, ALogP 3.92, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(Br)cc4)cc3c21
InChIKey: BDJGBNKCTHVCSF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.26, ALogP 4.03, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C#N)cc4)cc3c21
InChIKey: ULPNRSRCEALLQP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.37, ALogP 3.14, HBA 3, HBD 3, PSA 97.78, QED 0.67
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1
InChIKey: LRJVJJSTZLCGCH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 377.4, ALogP 3.05, HBA 4, HBD 3, PSA 100.29, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cc1
InChIKey: OWRNCFRCJDGGCG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.42, ALogP 3.23, HBA 3, HBD 4, PSA 103.09, QED 0.56
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(N)=O)cc4)cc3c21
InChIKey: NDMYAICTRHCZJH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.39, ALogP 2.37, HBA 3, HBD 4, PSA 117.08, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: XDWGEGZDMFHZBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(N)sc2-c2ccc(OC)cc2)cc1
InChIKey: VUQJYRXMLSGBKQ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 312.39, ALogP 4.08, HBA 5, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1c[nH]c2sc(CN3CCOCC3)cc2c1=O
InChIKey: CFKIMGPJOCQJHM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of HCMV DNA polymerase by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.92, ALogP 3.01, HBA 5, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)cn1
InChIKey: BOMJDFMGBLZPOK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.39, ALogP 2.45, HBA 5, HBD 3, PSA 113.18, QED 0.61
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(N)=O)nc4)cc3c21
InChIKey: KQAMFALCGPHIDL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.38, ALogP 1.76, HBA 4, HBD 4, PSA 129.97, QED 0.56
Compound (SMILES): COC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)n1
InChIKey: WAJPPCPVOSTBOR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.42, ALogP 2.51, HBA 6, HBD 3, PSA 113.18, QED 0.6
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(N)=O)cs4)cc3c21
InChIKey: KWUIPFPPCDOEOV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 369.41, ALogP 1.82, HBA 5, HBD 4, PSA 129.97, QED 0.56
Compound (SMILES): COC(=O)c1cnc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)s1
InChIKey: MFUFGIWZXLEILE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.42, ALogP 2.51, HBA 6, HBD 3, PSA 113.18, QED 0.6
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncc(C(N)=O)s4)cc3c21
InChIKey: BTHFDMHVCJFREX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.41, ALogP 1.82, HBA 5, HBD 4, PSA 129.97, QED 0.56
Compound (SMILES): CNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)n1
InChIKey: NERUXDDORJWDQC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.43, ALogP 2.08, HBA 5, HBD 4, PSA 115.98, QED 0.55
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N(C)C)cs4)cc3c21
InChIKey: YYUBEGXSKPJDCK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 397.46, ALogP 2.43, HBA 5, HBD 3, PSA 107.19, QED 0.63
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21
InChIKey: QWFFPYQWUWLDBV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.53, ALogP 2.02, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN)cs4)cc3c21
InChIKey: UELBYRDVWSHJKK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.48, ALogP 1.41, HBA 6, HBD 5, PSA 142, QED 0.43
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCCN(C)C)cs4)cc3c21
InChIKey: AKSNBQWMYMAEMU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.56, ALogP 2.41, HBA 6, HBD 4, PSA 119.22, QED 0.41
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC(N)=O)cs4)cc3c21
InChIKey: NYJFJHZAKVGOKW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.46, ALogP 0.94, HBA 6, HBD 5, PSA 159.07, QED 0.41
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCC(N)=O)cs4)cc3c21
InChIKey: RSMIXTOJGKJJLP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.49, ALogP 1.33, HBA 6, HBD 5, PSA 159.07, QED 0.39
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCO)cs4)cc3c21
InChIKey: INPBNTCLSLDEDT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.46, ALogP 1.45, HBA 6, HBD 5, PSA 136.21, QED 0.43
Compound (SMILES): CCCNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)n1
InChIKey: LZBQQQTVRKBMOH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.49, ALogP 2.86, HBA 5, HBD 4, PSA 115.98, QED 0.52
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCCCC5)cs4)cc3c21
InChIKey: WIVODQGHXOFCFL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.55, ALogP 3.79, HBA 5, HBD 4, PSA 115.98, QED 0.48
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)N5CCC(N(C)C)CC5)cs4)cc3c21
InChIKey: IHMSQEXABKEFCN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.59, ALogP 2.89, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3c21
InChIKey: HPMBJLMHMXBQEW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.57, ALogP 2.55, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncc(C(=O)NCCN(C)C)s4)cc3c21
InChIKey: CTXBCAFOAPKNCW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.53, ALogP 2.02, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncc(C(=O)NCCCN(C)C)s4)cc3c21
InChIKey: NRLCFFMSUFHIBJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 after 30 mins by DELFIA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.56, ALogP 2.41, HBA 6, HBD 4, PSA 119.22, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(OCCN(Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIKey: SPZWHPUCZKTFNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.55, ALogP 5.4, HBA 5, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CN(CCOc2ccc(CCC(=O)O)cc2)c2nc3ccccc3s2)cc1
InChIKey: FDQATLLJBRABRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 488.65, ALogP 6.7, HBA 5, HBD 1, PSA 62.66, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(OCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)cc1
InChIKey: HSSMYARAMDCPNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 500.54, ALogP 6.42, HBA 5, HBD 1, PSA 62.66, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(OCCN(Cc2cccs2)c2nc3ccccc3s2)cc1
InChIKey: QNDSUWDNCAOVNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 438.57, ALogP 5.46, HBA 6, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): O=C(O)CCc1ccc(OCCN(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIKey: PJKMLIBDKWPXDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 466.99, ALogP 6.05, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): Cc1ccc2nc(N(CCOc3ccc(CCC(=O)O)cc3)Cc3ccccc3)sc2c1
InChIKey: XYENRPCQJVVAGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.57, ALogP 5.71, HBA 5, HBD 1, PSA 62.66, QED 0.34
Compound (SMILES): O=C(O)CCc1ccc(OCCCN(Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIKey: TZEWVJNBKFHMAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 446.57, ALogP 5.79, HBA 5, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): Cc1cc(OCCN(Cc2ccccc2)c2nc3ccccc3s2)ccc1CCC(=O)O
InChIKey: CXELXRFOFBSEDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.57, ALogP 5.71, HBA 5, HBD 1, PSA 62.66, QED 0.34
Compound (SMILES): CCc1cc(OCCN(Cc2ccccc2)c2nc3ccccc3s2)ccc1CCC(=O)O
InChIKey: DZGGIZKLDYAZKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.6, ALogP 5.96, HBA 5, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCCCN(Cc1cccs1)c1nc2ccc(Cl)cc2s1
InChIKey: MFUUVEONIMQFDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.07, ALogP 6.81, HBA 6, HBD 1, PSA 62.66, QED 0.23
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: SWTAISDIUOZWOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 3.03, HBA 3, HBD 1, PSA 55.98, QED 0.49
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: LGKPZMXPVFODRQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.41, ALogP 3.48, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: IEJKCZFVBCODNC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.44, ALogP 3.87, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: GLDCKTVHDJXJLO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 385.47, ALogP 4.26, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): C[N+]1(CC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1
InChIKey: HMSOUTBGZRPEIN-UHFFFAOYSA-O
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.45, ALogP 3.63, HBA 3, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1
InChIKey: OHQUCPYHRDUTKM-UHFFFAOYSA-O
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 386.48, ALogP 4.02, HBA 3, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): C[N+]1(CCCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1
InChIKey: LTXZRZOBWUSZAK-UHFFFAOYSA-O
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 400.5, ALogP 4.41, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: UUUXBJMYSZSGQD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.38, ALogP 2.95, HBA 4, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: XGMXGLZLJHXKQK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 345.4, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: IQHJJVHUYGOXCV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.43, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): C[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ANYPXMZOOFVUQB-UHFFFAOYSA-O
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 346.41, ALogP 3.09, HBA 3, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ZOBLVFXUVZGOLQ-UHFFFAOYSA-O
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.44, ALogP 3.48, HBA 3, HBD 1, PSA 59.06, QED 0.57
Compound (SMILES): C[N+](C)(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: WMFBVALEWVYGQW-UHFFFAOYSA-O
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.46, ALogP 3.87, HBA 3, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: PHJCUOIBBDUYDG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 373.46, ALogP 4.12, HBA 4, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CN(C)CCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: DJJQOKWOGCLQDT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C(CCNCCO)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: WJXLVZQCVYZJBD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.4, ALogP 2.36, HBA 5, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cccc(F)c1
InChIKey: ANBYXDYPKJILHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.73, ALogP 8.18, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)cc1
InChIKey: GVMVKUDTCSWOCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.73, ALogP 8.18, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cccc(Cl)c1
InChIKey: UHNJRKVMGGJKDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.19, ALogP 8.69, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(Cl)cc1
InChIKey: OMLGPXXIQYFOSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.19, ALogP 8.69, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): COc1ccc(Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cc1
InChIKey: QIERXXZDSLXNAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.77, ALogP 8.05, HBA 4, HBD 0, PSA 55.14, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: OMIHQKYKCRPXPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 487.72, ALogP 8.32, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cc(F)cc(F)c1
InChIKey: HCHXKEGYBWXMJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 487.72, ALogP 8.32, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cc(Cl)cc(Cl)c1
InChIKey: RXTUAOJEIAWETB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 520.63, ALogP 9.35, HBA 3, HBD 0, PSA 45.91, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: MLXAGNPFIQLVNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at CB1 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.28, ALogP 7.66, HBA 3, HBD 0, PSA 45.91, QED 0.32