lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#CC(/C=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)ccc1F
InChIKey: PNUMGVAJFLQREJ-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.4, ALogP 6.44, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1ccc(C#CC(/C=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)s1
InChIKey: ZJWSDPLITQYCHU-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.44, ALogP 6.36, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(CO)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: XXTRCNLVPZDFHU-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.41, ALogP 5.48, HBA 4, HBD 2, PSA 75.99, QED 0.29
Compound (SMILES): Cc1cc(OC/C=C\C(C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: TURWXHMBZBAIQB-HYXAFXHYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.42, ALogP 4.28, HBA 5, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): Cc1cc(OC/C=C\C(C#CCn2cccn2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: KHRYRULZNTTYHL-UTCJRWHESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.37, ALogP 4.84, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): CC1=Cc2cc(C#CC(/C=C\COc3ccc(OCC(=O)O)c(C)c3)c3ccc(Br)cc3)ccc2S1(=O)=O
InChIKey: JPBJJEDSQGGOCP-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 593.5, ALogP 6.14, HBA 5, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccc(C(C#Cc3ccccc3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)cc2)s1
InChIKey: MRZRYOVVYAXTGY-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 7.27, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cc1cc2cc(C(C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
InChIKey: GZCUEFCZRAEUJI-PLNGDYQASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.59, ALogP 6.65, HBA 5, HBD 1, PSA 68.9, QED 0.22
Compound (SMILES): Cc1cc2cc(C(C#Cc3ccc(F)cc3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
InChIKey: RGZNWICQQCVNCS-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.52, ALogP 6.42, HBA 4, HBD 1, PSA 68.9, QED 0.23
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccc2)c2cnc3ccccc3c2)ccc1OCC(=O)O
InChIKey: HPUWYJPKESVYFE-XFFZJAGNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 463.53, ALogP 5.78, HBA 4, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: FTARWHJYMGYXSM-XIJDOWMKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): Cc1cc(SC/C=C/C#Cc2ccccc2)ccc1OCC(=O)O
InChIKey: JDVKTADOFMWPNZ-XVNBXDOJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.43, ALogP 4.16, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)no1
InChIKey: CMZSPRCDLFLVMB-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 310.35, ALogP -0.09, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: YRUZAGCDGLFCFF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.43, ALogP 0.85, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: LMBLHCKLSLNRMW-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.44, ALogP 0.9, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)C(=O)O)no1
InChIKey: FBOJSRTUBNVPNT-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7939 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 0, HBA 7, HBD 2, PSA 125.63, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2C)cc1
InChIKey: DMKVKQGBIAMDHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C(=O)c1ncon1
InChIKey: SQFZVFRBKRWUGQ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.42, ALogP 1.99, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BVZAJOYDXJRMGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: BJEJUJCBJOADQF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.43, ALogP 1.88, HBA 6, HBD 1, PSA 88.33, QED 0.83
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PTOGJJGDUQXBMS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.63, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCc1ccccc1N(CC(=O)OCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: FHJNPJGNZBBNHS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 453.56, ALogP 4.5, HBA 5, HBD 0, PSA 72.91, QED 0.45
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccccc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: IMRDMWUNRYPSCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.56, ALogP 4.93, HBA 5, HBD 0, PSA 76.3, QED 0.38
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccc(Cl)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PYKRIADYTXOLNZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.01, ALogP 5.58, HBA 5, HBD 0, PSA 76.3, QED 0.33
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: YVLOEICBTZELAN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.59, ALogP 4.94, HBA 6, HBD 0, PSA 85.53, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3ccccc3CC)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: IUYMTUZEJPVPNH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-induced calcium mobilization by FLIPR
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.61, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.3
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(C(F)(F)F)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: RJUMVRRUADASRZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 531.56, ALogP 5.7, HBA 6, HBD 0, PSA 85.53, QED 0.29
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: BJKHTNKJOAUONE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: VVMLMYHDJFJXNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.03, ALogP 5.72, HBA 6, HBD 0, PSA 85.53, QED 0.29
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: SWYFZNLXDYHHRL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.42, ALogP 5.68, HBA 6, HBD 0, PSA 85.53, QED 0.3
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: QHYMWHLCUVADJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.45, ALogP 6.07, HBA 6, HBD 0, PSA 85.53, QED 0.26
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(-c2ccc(F)cc2)n1
InChIKey: KUMMPBZADJJURH-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.42, ALogP 2.44, HBA 6, HBD 1, PSA 88.33, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(N(C)C)cc3)o2)c2cccc(Cl)c2C)cc1
InChIKey: PWGQWYQNGGUKPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.05, ALogP 5.39, HBA 6, HBD 0, PSA 79.54, QED 0.32
Compound (SMILES): CCCCN(CCCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1
InChIKey: XSNJFUJYXXEUEX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 511.67, ALogP 5.2, HBA 8, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(C(F)(F)F)cc3)o2)c2cccc(Cl)c2C)cc1
InChIKey: YVMHJIQXDGRVGH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.98, ALogP 6.34, HBA 5, HBD 0, PSA 76.3, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(F)cc3)o2)c2cccc(Cl)c2C)cc1
InChIKey: CZRUCLBKCMZZFG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.97, ALogP 5.47, HBA 5, HBD 0, PSA 76.3, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc(OC)c1OC
InChIKey: ZBNRQFSSANJIQJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.72, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.26
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C2(C)CCCCC2)n1
InChIKey: SXIQXONEHUAAII-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccccc3F)o2)c2cccc(Cl)c2C)cc1
InChIKey: TZGGIHWWAHKEJY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.97, ALogP 5.47, HBA 5, HBD 0, PSA 76.3, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1
InChIKey: IQPAMJYLIOJYDH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 483.61, ALogP 4.42, HBA 8, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3cccc(F)c3)o2)c2cccc(Cl)c2C)cc1
InChIKey: QXRARIRQRSPIRP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 485.97, ALogP 5.47, HBA 5, HBD 0, PSA 76.3, QED 0.35
Compound (SMILES): Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)no1
InChIKey: BBAVIQFBBBKSMI-OCABNYQQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.47, ALogP 2.11, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): COc1cc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCCN)cc(OC)c1OC
InChIKey: CAZZOFVTEWRBNX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.67, ALogP 4.91, HBA 8, HBD 2, PSA 103.87, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccccc3Cl)o2)c2cccc(Cl)c2C)cc1
InChIKey: MTUJGWKLVGLPDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.42, ALogP 5.98, HBA 5, HBD 0, PSA 76.3, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1ccc2nc(Nc3cc(OC)c(OC)c(OC)c3)n(CCCN)c2c1
InChIKey: SSPFJHMUFWCPDS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 539.72, ALogP 5.98, HBA 8, HBD 2, PSA 103.87, QED 0.2
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN)cc1
InChIKey: KVRQWUWJYMIXAY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.68, ALogP 5.87, HBA 6, HBD 2, PSA 93.25, QED 0.29
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCN)cc1
InChIKey: BNFKENPVUSAVOM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.65, ALogP 5.48, HBA 6, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCCN)cc1
InChIKey: SCGVKWPQKGJVFO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.71, ALogP 6.26, HBA 6, HBD 2, PSA 93.25, QED 0.2
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CSCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LQUNZWSJQHKNBW-ZBUUCQELSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.51, ALogP 2.02, HBA 7, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): CNCCCn1c(Nc2ccc(C(C)=O)cc2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21
InChIKey: LEMPWTQZVYYTGD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 505.71, ALogP 6.13, HBA 6, HBD 2, PSA 79.26, QED 0.2
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN(C)C)cc1
InChIKey: BWZVMTWXWOGOSN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.73, ALogP 6.47, HBA 6, HBD 1, PSA 70.47, QED 0.25
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LNDZIFCFUWGUBW-OCABNYQQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 372.47, ALogP 2.11, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3cccc(Cl)c3)o2)c2cccc(Cl)c2C)cc1
InChIKey: URTATTOLXWDYJE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.42, ALogP 5.98, HBA 5, HBD 0, PSA 76.3, QED 0.31
Compound (SMILES): CCN(CC)CCCn1c(Nc2ccc(C(C)=O)cc2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21
InChIKey: HJJMDAYXJYQISQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.79, ALogP 7.25, HBA 6, HBD 1, PSA 70.47, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3c(Cl)cccc3Cl)o2)c2cccc(Cl)c2C)cc1
InChIKey: VJWSFYONTDXFJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 536.87, ALogP 6.63, HBA 5, HBD 0, PSA 76.3, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(Cc3ccc(Cl)cc3Cl)o2)c2cccc(Cl)c2C)cc1
InChIKey: FEYVQSDMEFYMDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 536.87, ALogP 6.63, HBA 5, HBD 0, PSA 76.3, QED 0.26
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCC2)cc1
InChIKey: MXFCYHIAZRQENU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 545.77, ALogP 7, HBA 6, HBD 1, PSA 70.47, QED 0.22
Compound (SMILES): COc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: LLYRCTBXDPEFFK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.84, ALogP 6.02, HBA 6, HBD 0, PSA 85.53, QED 0.27
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: CXGYZUHRSDOJIS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 1 receptor expressed in CHOK1 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: AXOWQXJUIMEKIY-PGPWEFTKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.46, ALogP 2.06, HBA 6, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIKey: PFYSVUQJEFVNMV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 586.42, ALogP 6.78, HBA 6, HBD 0, PSA 85.53, QED 0.22
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Oc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: VZWHYFWIFGPSFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 479.56, ALogP 5.14, HBA 7, HBD 0, PSA 94.76, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCOCC2)cc1
InChIKey: CQBSEUYZWAARJD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.77, ALogP 6.24, HBA 7, HBD 1, PSA 79.7, QED 0.23
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LOTAXMAWUANZFQ-ZBUUCQELSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 408.45, ALogP 2.36, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCN(C)CC2)cc1
InChIKey: MJSDAAXHDSFRKD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 574.81, ALogP 6.15, HBA 7, HBD 1, PSA 73.71, QED 0.23
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(O)(C4)C2)C3)o1
InChIKey: GGHFNPCZASOTRB-BKAUGGETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 388.47, ALogP 1.23, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC(C)(C)CN(C)C)cc1
InChIKey: VCXGGLZDPBCQCB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 547.79, ALogP 7.1, HBA 6, HBD 1, PSA 70.47, QED 0.22
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2C2CCN(C)CC2)cc1
InChIKey: SDJYNDYELPNANW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.75, ALogP 6.78, HBA 6, HBD 1, PSA 70.47, QED 0.28
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCNC(=O)OC(C)(C)C)cc1
InChIKey: RFFNBJUWAPQMDZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.8, ALogP 7.43, HBA 7, HBD 2, PSA 105.56, QED 0.15
Compound (SMILES): COc1ccc(Nc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: CLEHHLBHTRRNGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.99, ALogP 5.49, HBA 7, HBD 1, PSA 97.56, QED 0.34
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCO)cc1
InChIKey: KRKWCDJBRIINPJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.66, ALogP 5.9, HBA 6, HBD 2, PSA 87.46, QED 0.29
Compound (SMILES): COc1ccc(Nc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: NNVXVKSYLKFMEI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 519.41, ALogP 5.83, HBA 7, HBD 1, PSA 97.56, QED 0.31
Compound (SMILES): COc1ccc(Nc2nnc(CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIKey: GIPJDVJDKCZWOC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.38, ALogP 6.54, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): CCc1ccccc1N(Cc1nnc(COc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: UXYZJFQVULRSCR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.59, ALogP 4.92, HBA 7, HBD 0, PSA 94.76, QED 0.31
Compound (SMILES): CC(=O)c1cccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)c1
InChIKey: UUOLOHCQXWDKEB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): CCc1ccccc1N(Cc1nnc(CNc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: SXDSYCYSUNKQBS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.6, ALogP 4.96, HBA 7, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): COc1ccc(NCc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIKey: QABPYSVXENFUHQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.02, ALogP 5.36, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): CC(=O)c1ccccc1Nc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIKey: IJVBZPDXLJKLHM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccccc3)n(CCCN3CCCCC3)c2c1
InChIKey: SZYHKHHKVALGBM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.76, ALogP 7.19, HBA 5, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CCC(C)(C)c1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1
InChIKey: NGSJNRVSCQGXDF-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.45, ALogP 2.27, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: YXQLMJXUEWTNKD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.79, ALogP 7.2, HBA 6, HBD 1, PSA 62.63, QED 0.23
Compound (SMILES): CCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: RQNYTCNHUXLHLD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 573.83, ALogP 7.78, HBA 6, HBD 1, PSA 70.47, QED 0.19
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: DADQHECQKQBHAW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 574.81, ALogP 6.55, HBA 6, HBD 2, PSA 82.5, QED 0.23
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(N)=O)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: ARZAWPCHSKVMLU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 560.79, ALogP 6.29, HBA 6, HBD 2, PSA 96.49, QED 0.24
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: PYNDPZWNELBVRJ-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 336.44, ALogP 1.93, HBA 6, HBD 1, PSA 88.33, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2nnc(C(=O)[C@@H]3CCCN3C(=O)CNC(C)(C)C)o2)c(C)c1
InChIKey: GVACWCVJCLRYJG-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.51, ALogP 3.22, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C2CCCCC2)o1
InChIKey: ZKCCTJATTAIMKL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.46, ALogP 2.63, HBA 6, HBD 1, PSA 88.33, QED 0.79
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C2(C)CCCCC2)o1
InChIKey: FUBPVAQFPHIDBI-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: ZFHQHJWWOYZMOB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 574.81, ALogP 7.15, HBA 6, HBD 2, PSA 82.5, QED 0.21
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)o1
InChIKey: IMBLOQHQQSRBSR-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.35, ALogP -0.09, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: MYSIKQWSAXYSAE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.8, ALogP 6.98, HBA 7, HBD 1, PSA 79.7, QED 0.21
Compound (SMILES): CC(C)(CO)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: JAWWAXWVCGDCRL-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.44, ALogP 0.9, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: HBTIAXSQACJRJS-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.43, ALogP 0.85, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(CCCN3CCCCC3)c2c1
InChIKey: OSILBZOINOUKEG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 562.76, ALogP 7.1, HBA 7, HBD 1, PSA 96.54, QED 0.17
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: BZVRQLZAQWLPMV-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.51, ALogP 3.24, HBA 6, HBD 1, PSA 88.33, QED 0.65
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(F)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: MRNKXWGUIXOUOG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 535.75, ALogP 7.33, HBA 5, HBD 1, PSA 53.4, QED 0.25
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(Cl)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: NTWAGIMASKPMMC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 552.21, ALogP 7.84, HBA 5, HBD 1, PSA 53.4, QED 0.23
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(Br)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: XFORQXBHYSVKGZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 596.66, ALogP 7.95, HBA 5, HBD 1, PSA 53.4, QED 0.22
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(-c4ccccc4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: CWAUPZCOKTXTTA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 593.86, ALogP 8.86, HBA 5, HBD 1, PSA 53.4, QED 0.16
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: VWWZJKPTRDMLGO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 609.86, ALogP 8.98, HBA 6, HBD 1, PSA 62.63, QED 0.15
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(=O)c4ccccc4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: LXINWLOPLBFATO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 621.87, ALogP 8.42, HBA 6, HBD 1, PSA 70.47, QED 0.14
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(N4CCCCC4)cc3)n(CCCN3CCCCC3)c2c1
InChIKey: QSFWMLRRGQPBOI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 600.9, ALogP 8.18, HBA 6, HBD 1, PSA 56.64, QED 0.2
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3cccnc3)n(CCCN3CCCCC3)c2c1
InChIKey: HCNXTVJEULZIBE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 518.75, ALogP 6.59, HBA 6, HBD 1, PSA 66.29, QED 0.28
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3cccc4[nH]ccc34)n(CCCN3CCCCC3)c2c1
InChIKey: SIQLELUWBJDOKJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.8, ALogP 7.67, HBA 5, HBD 2, PSA 69.19, QED 0.18
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccsc3)n(CCCN3CCCCC3)c2c1
InChIKey: DSOTYUUCKMODPX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.79, ALogP 7.25, HBA 6, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3ccccc3)n(CCCN3CCCCC3)c2c1
InChIKey: QGVHTHKTHDECNA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.79, ALogP 7.06, HBA 5, HBD 1, PSA 53.4, QED 0.24
Compound (SMILES): CC(=O)c1ccc(CNc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: ISAQVBBROFXTSA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 573.83, ALogP 7.26, HBA 6, HBD 1, PSA 70.47, QED 0.19
Compound (SMILES): CC(=O)NCCNc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIKey: UPZSWBDXOTTYST-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.77, ALogP 4.99, HBA 6, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): COCCNc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIKey: ANEGFCALWBSPHV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.74, ALogP 5.51, HBA 6, HBD 1, PSA 62.63, QED 0.33
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: DGVYRJCQEXONHZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.78, ALogP 7.32, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: GLEYHHWFJPVBEO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.77, ALogP 7.12, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: FYHZCWDCUMUZDP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 560.78, ALogP 6.9, HBA 6, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3c[nH]c4ccccc34)n(CCCN3CCCCC3)c2c1
InChIKey: CSNFLWWDJAZMCA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 541.78, ALogP 7.6, HBA 4, HBD 1, PSA 57.16, QED 0.2
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3cn(C)c4ccccc34)n(CCCN3CCCCC3)c2c1
InChIKey: IDOZVBQOJCABES-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 555.81, ALogP 7.61, HBA 5, HBD 0, PSA 46.3, QED 0.18
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3cc4ccccc4s3)n(CCCN3CCCCC3)c2c1
InChIKey: CHGWCIZLGDMPIW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 558.84, ALogP 8.33, HBA 5, HBD 0, PSA 41.37, QED 0.18
Compound (SMILES): CC(=O)c1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: JPIRXQSZJGNFKV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 558.81, ALogP 7.24, HBA 5, HBD 0, PSA 58.44, QED 0.2
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: GPYSWJFQKMFJFS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.8, ALogP 7.05, HBA 5, HBD 0, PSA 50.6, QED 0.22
Compound (SMILES): COc1ccc(C(=O)c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: SXYITQIOONIMPP-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 1 receptor expressed in CHOK1 cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 560.78, ALogP 6.69, HBA 6, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: SGKVGSSCLHVXJK-WQLSENKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72