lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: PVPXSRWESCVIBD-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.47, ALogP 4.21, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: DEYOMMQLWMIBRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.88, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: UUOUKHVFSLUAIM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.91, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(Cl)c1Cl
InChIKey: PGDOKBIYYZCQED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 570.92, ALogP 7.47, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(OC)c1Cl
InChIKey: SVINRMDAUITLII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 566.5, ALogP 6.82, HBA 5, HBD 1, PSA 93.14, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1Cl
InChIKey: JCKONFFWFPEJAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 554.47, ALogP 6.96, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1OC
InChIKey: LDQJXWUERFBNNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 550.05, ALogP 6.31, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1F
InChIKey: GQUZSWXGQZBOPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 538.01, ALogP 6.44, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(OC)c1OC
InChIKey: WCHKYRIIOLHJDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 562.08, ALogP 6.18, HBA 6, HBD 1, PSA 102.37, QED 0.28
Compound (SMILES): CCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: NCWCKTNFULGDMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.06, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): CCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: JMUCTZKIFLBQIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.11, ALogP 7.17, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CC1CCC1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: UWZYWZRWDPGEKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 542.1, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CC1CC1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: VDIFWBVDRSCNII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.07, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): COCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: SCXNMRCBDPFUOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.06, ALogP 5.63, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CCCC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: LKVUTGRIULEFGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.06, ALogP 7.32, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FREIJBPNQYJDDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 550.5, ALogP 7.12, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1OC)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: AGOONXNQGYHFDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.09, ALogP 6.48, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CCXPJULYZFZEGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1ccc(F)c(-c2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: XLKHHIOJLZGOJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.05, ALogP 6.61, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCCCN(c1ccc(C)c(-c2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: ZNDDRAUEVHSTJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OQVWOPQOCVCGSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: BVTKQJBNQKCSOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: QUESCGZAIZNLDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.04, ALogP 6.75, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: LXSLFGKGTOSBCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.08, ALogP 6.92, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CCCCN(c1c(C)cc(C)c(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: UELOYCXVTMFRNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.14, ALogP 7.4, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2cccc(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: BDJSGWHOSXSQIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)c(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: DPVVRLPGCOQZLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 564.53, ALogP 7.43, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccccc2Cl)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: WCQJVRZUTJFFBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: XEMPWVKZHNFSQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 563.64, ALogP 7.14, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: JYCKBJRDVRAJCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 579.64, ALogP 7.02, HBA 5, HBD 1, PSA 93.14, QED 0.26
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FPXPNQMJSUYWAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.67, ALogP 6.43, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: KSGLJTULIAIOEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.67, ALogP 6.13, HBA 5, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CFDMYSOWNDTWLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OVHGVXGIHHVKIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]GW 2433 from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: WLZPAFGVOWCVMG-FPYGCLRLSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 min before substrate addition and measured after 10 min by spectrophotometry
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 322.36, ALogP 2.95, HBA 3, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: KMHNYIMVDBRUQH-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 454.53, ALogP 5.53, HBA 5, HBD 1, PSA 81.42, QED 0.35
Compound (SMILES): CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIKey: YSVLXDHZTYHVCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.44, ALogP 4.21, HBA 5, HBD 2, PSA 87.28, QED 0.57
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21
InChIKey: SQVLCUQMGNNYIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.47, ALogP 4.22, HBA 6, HBD 2, PSA 96.51, QED 0.51
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21
InChIKey: XFHQUBLMPHMGJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 443.47, ALogP 4.78, HBA 4, HBD 2, PSA 78.05, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UQMHXMBURPDAGQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.84, ALogP 4.3, HBA 4, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MXXLRXZZQGJLCI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.85, ALogP 3.7, HBA 4, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: ODDNAPFVJHVOLT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 4.36, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KBPXVIBNWBHKIX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.96, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ZXLFWPREOVAREF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.92, ALogP 4.5, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: INFTUHKDVWAXHL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.94, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: OYMOQCSFDUOSAA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.92, ALogP 4.45, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HNNUFGHXZACPCD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.94, ALogP 4.84, HBA 4, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: TVALZOHSDGHVGI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.94, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CXEOROMWHNWONF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.28, ALogP 4.96, HBA 4, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: XRKNMGUUBWDXPL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.3, ALogP 4.36, HBA 4, HBD 1, PSA 73.8, QED 0.71
Compound (SMILES): Cn1c(-c2ccc(N)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WCWFBOFEKMTOAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.84, ALogP 4.19, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: RTSUBSMHFCWFJT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.88, ALogP 4.56, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KVYXNQKSZCVHLF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.93, ALogP 4.65, HBA 6, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VHQQNMOPJCVPFS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 448.98, ALogP 5.92, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)cc2)c(C)o1
InChIKey: CGWGMYIJFORQBT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.97, ALogP 6.07, HBA 5, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3ccno3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GYGISWPQEUFTKD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.9, ALogP 4.85, HBA 6, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(N)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DQXJSPWIZXASJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.29, ALogP 4.84, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: VTGIWYUUZDTUEM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.32, ALogP 5.22, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KYSJDYIKEDDRFU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.37, ALogP 5.3, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cn1c(-c2ccc(-c3cncnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GDYZOSVGSBKPLL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: GQZDURBFXSVNIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.41, ALogP 5.34, HBA 4, HBD 1, PSA 67.53, QED 0.3
Compound (SMILES): Oc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: BSKHVSOGNDEIEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 338.41, ALogP 5.14, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): Clc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: CMPJCHPQDIBNCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 356.86, ALogP 6.09, HBA 2, HBD 1, PSA 24.39, QED 0.43
Compound (SMILES): Cc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: PGHPUXDOJHJKLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 336.44, ALogP 5.74, HBA 2, HBD 1, PSA 24.39, QED 0.46
Compound (SMILES): c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: QJWINFIMUCWAJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 322.41, ALogP 5.43, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): Oc1ccccc1C1CC(c2c3ccccc3cc3ccccc23)=NN1
InChIKey: JXDBUOPWCXRJKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 338.41, ALogP 5.14, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): Oc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)c(O)c1
InChIKey: KPECJCADQDRWRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 354.41, ALogP 4.84, HBA 4, HBD 3, PSA 64.85, QED 0.45
Compound (SMILES): c1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)nc1
InChIKey: JKSMWPCPBMIBFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 9.91 nM (pChEMBL 8)
Descriptors: MW 323.4, ALogP 4.83, HBA 3, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)c1
InChIKey: MUOLZTFDKQBWFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 367.41, ALogP 5.34, HBA 4, HBD 1, PSA 67.53, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: JMDNXKAWMPEATG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of rat liver MAO-B after 60 mins using p-tyramine as substrate by spectrophotometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.44, ALogP 5.44, HBA 3, HBD 1, PSA 33.62, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(-c3cnc(N)nc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QCWFVPXCLWDYJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 416.92, ALogP 4.64, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3cnc(O)nc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CATBWTNVXOHMMB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.9, ALogP 4.77, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)cc2)c(OC)n1
InChIKey: TYBKJRHHHDQHNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.95, ALogP 5.08, HBA 7, HBD 0, PSA 74.95, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PZAIZRLLCHXVBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cc(O)ncn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GLTVSVCSEZJLOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 417.9, ALogP 4.77, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(Cl)nn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VKCZFLMKNCMHFB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.35, ALogP 5.72, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(N)nn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NTOCENJFNJYPRA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.92, ALogP 4.64, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3cnoc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JBFDRORHJJBVHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.87, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: ZDDWKCLVBKVFGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.93, ALogP 5.88, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Cn1c(-c2ccc(-c3ccon3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WJBGLLMXJGXWLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.87, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3ccsc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PUEDNZRROPNXTL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.95, ALogP 6.33, HBA 4, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PRPPOLVIRDINKM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 418.9, ALogP 5.81, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1cc(-c2cccnc2)ccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: RBGKTPBXYABVOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.94, ALogP 5.68, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ZSTHUWVKZPCGCW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.91, ALogP 5.37, HBA 5, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PLKKSSJPSJWGPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.89, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2OC(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HJGWKHPIIUHDTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.91, ALogP 5.66, HBA 6, HBD 0, PSA 65.72, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: XASSWSVGUZPMFR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.93, ALogP 4.16, HBA 6, HBD 1, PSA 99.58, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GDQHXKRHLIAGIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 409.88, ALogP 2.8, HBA 5, HBD 2, PSA 116.89, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIKey: QYSSEJDAEHAKCS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.34, ALogP 5.66, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: RWFVYPSAMVBVLR-CBQOVEMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1-mediated amyloid beta 40 release in APP-transfected human CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.44, ALogP 3.38, HBA 5, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: YHCNHDIDECZSCA-AGHHOFFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1-mediated amyloid beta 40 release in APP-transfected human CHO cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.47, ALogP 3.56, HBA 5, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChIKey: JCBBGNMACVVSAK-AGHHOFFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1-mediated amyloid beta 40 release in APP-transfected human CHO cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 498.44, ALogP 3.05, HBA 6, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: AEALLVSFYNMBHG-MAEOIBBWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.67, ALogP 5.17, HBA 7, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: XOUCNJWVWYHRJZ-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 570.62, ALogP 4.35, HBA 7, HBD 1, PSA 108.91, QED 0.45
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CCN(C(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: MWHCPHOXOKDGTO-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 534.56, ALogP 4.8, HBA 6, HBD 1, PSA 91.84, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CCN(C(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: MWHCPHOXOKDGTO-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.56, ALogP 4.8, HBA 6, HBD 1, PSA 91.84, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: NCWRSHWNMYHJMN-AEFFLSMTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 548.59, ALogP 5.23, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)sc12
InChIKey: NCWRSHWNMYHJMN-SJLPKXTDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 548.59, ALogP 5.23, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@@H]3CC[C@H](NCc4cccc(C(F)(F)F)c4)C3)sc12.O=C(O)C(F)(F)F
InChIKey: UGAISIGCFAXUGN-ZFNKBKEPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.6, ALogP 5.59, HBA 6, HBD 2, PSA 83.56, QED 0.39
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: OIGDRCCZIWXBKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 548.59, ALogP 5.19, HBA 6, HBD 1, PSA 91.84, QED 0.46
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: DSTBNUILTCRZAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 584.64, ALogP 4.74, HBA 7, HBD 1, PSA 108.91, QED 0.43
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: OMVHCFMRXIFNMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 534.6, ALogP 5.55, HBA 6, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@H](NC(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: FWKFATKZZMGGCU-RUCARUNLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 562.61, ALogP 5.62, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@H](NS(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: AEALLVSFYNMBHG-SAABIXHNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.67, ALogP 5.17, HBA 7, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@H](NCc4cccc(C(F)(F)F)c4)CC3)sc12.O=C(O)C(F)(F)F
InChIKey: IAEWBFRGKYYNAW-FFPCIGOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 548.63, ALogP 5.98, HBA 6, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: FWKFATKZZMGGCU-UWUNEBHHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.61, ALogP 5.62, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: SNJRGPSAULQWEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.58, ALogP 5.21, HBA 6, HBD 2, PSA 95, QED 0.47
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: MCOQRPPGECKENM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.58, ALogP 6.11, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)sc12
InChIKey: RFLPGTYGRYHDNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 584.64, ALogP 5.17, HBA 7, HBD 1, PSA 108.91, QED 0.43
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)c1nc(CN2CCOCC2)c2ccccn12
InChIKey: HDQPMGYDNBFKSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.27, ALogP 3.7, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc(N2CCOCC2)n2ccccc12
InChIKey: XRNVQLCWOMNTOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.44, ALogP 1.45, HBA 6, HBD 2, PSA 79.1, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2n1
InChIKey: SYJPZJMBCLGQFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1ccc2ccn(CCNC(C)=O)c2n1
InChIKey: GPYJQMJXDIABBK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 233.27, ALogP 1.18, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CCC(=O)NCCn1ccc2ccc(OC)nc21
InChIKey: RQDRQFOSIGORHM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 247.3, ALogP 1.57, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): CCCC(=O)NCCn1ccc2ccc(OC)nc21
InChIKey: SRFKFUXRQNAXPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 261.32, ALogP 1.96, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): COc1ccc2c(C(=O)C(F)(F)F)cn(CCNC(C)=O)c2n1
InChIKey: JDACSMSKZRUGMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.28, ALogP 1.93, HBA 5, HBD 1, PSA 73.22, QED 0.85