lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MGORRVRDTUOGIX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.62, ALogP 4.91, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: ARFXECJNWZZFLK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.62, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): CCNC(=O)N(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)cc1
InChIKey: GBMCACAKPAOTOV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.97, ALogP 5.28, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(N(C)C(=O)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: SAZZXQAOKKUXIE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.56, ALogP 5.36, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: CCBAAPZKYQLOHG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 418.54, ALogP 5.34, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C\c2ccc(-c3ccc(OC)cc3)cn2)cc1
InChIKey: ZPYNNJSNTDIBRF-SDQBBNPISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.54, ALogP 5.65, HBA 4, HBD 0, PSA 34.59, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C/c2ccc(-c3ccc(OC)cc3)cn2)cc1
InChIKey: ZPYNNJSNTDIBRF-WUXMJOGZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.54, ALogP 5.65, HBA 4, HBD 0, PSA 34.59, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(CCc2ccc(-c3ccc(OC)cc3)cn2)cc1
InChIKey: PDZPOZNHTGBLBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.55, ALogP 5.26, HBA 4, HBD 0, PSA 34.59, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cn2)cc1
InChIKey: CSZIVJOURLGKRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.52, ALogP 4.88, HBA 4, HBD 0, PSA 34.59, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: GCTBFRORAPGFFH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.53, ALogP 5.48, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(C#Cc2ncc(-c3ccc(OC)cc3)cn2)cc1
InChIKey: UETFWSFMGNTLIP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 401.51, ALogP 4.27, HBA 5, HBD 0, PSA 47.48, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: KUOOWLDSXMFMSM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.51, ALogP 4.63, HBA 4, HBD 0, PSA 34.59, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: XKNDXALUSFQZAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Brc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: YYRZDQJDYDSABH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.38, ALogP 5.39, HBA 3, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: UWQLUXHEVKAZSK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.98, ALogP 5.91, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: YMOPRQZMFXJLSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.98, ALogP 4.38, HBA 4, HBD 1, PSA 68.45, QED 0.56
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QTGLDSNZORTQEK-PIHYJXJMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UBWLAYRWNUNYHG-WEIIMGFKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CRWGRYHHKDTXFC-WJXGUONOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BBJOQSQVKOIBHK-PIHYJXJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UYKWHGIEHONMDL-STRGRRRESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DLVAKQPHOINITK-KBPLZZKXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AWLXWEMCGRJJAO-ABFVQYSZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: CQUKLRIOLMQYDE-STRGRRRESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CHPABUPLIAAUIT-GYZURFONSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 16.46 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WLYFDIRUCOZYRB-YAHXOJCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BLUHVPTUPSCCBC-PGMQRQGHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIVHBXZYYYPXHW-PRXASQLMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1102.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2-c2ccc(C#N)cc2)cc1
InChIKey: FGUBBNSDLAZEQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 406.46, ALogP 3.98, HBA 5, HBD 0, PSA 87.47, QED 0.64
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
InChIKey: PUPTXCZKZNDECK-QTKBVYGSSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2573.48
Compound (SMILES): CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
InChIKey: PUPTXCZKZNDECK-ZDCMHULVSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2573.48
Compound (SMILES): CN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccc(C(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCCCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)cc1C(=O)O
InChIKey: LWVULLNCBHWMOG-VTRXMQFQSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 2243.09
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: UWFXBLOCRMTTTR-GTHGGJTNSA-O
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assay
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1382.05
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): CC[C@@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: KQGRQNVNAQMLFP-ITUIMRKVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 3.05, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC[C@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: KQGRQNVNAQMLFP-YMXDCFFPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 344.5, ALogP 3.05, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: HCWHAVFOTAUDFG-IWPPFLRJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.47, ALogP 2.66, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): C[C@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: HCWHAVFOTAUDFG-OOJLDXBWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.47, ALogP 2.66, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): CC(C)(C)[C@@H](CO)NCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: KKKCKZUPMNIXIF-PSDZMVHGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.55, ALogP 3.69, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC(C)C[C@@H](CO)NCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIKey: SXJOMZJAQSZBDU-AJZOCDQUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.55, ALogP 3.69, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIKey: HCWHAVFOTAUDFG-QRWLVFNGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.47, ALogP 2.66, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2c(F)cccc2C1C1CCCCC1
InChIKey: LRLGEJCCQZWIPM-QMRFKDRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 348.46, ALogP 2.8, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: LJRAXCSBVHQEAK-OTCZLQCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha reduction preincubated for 30 mins followed by PGE2 addition measured after 24 hrs by ELISA
Measurement: IC50 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.5, ALogP 3.37, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: ZFAWZYKQRSYYLC-SWSMCDPZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha reduction preincubated for 30 mins followed by PGE2 addition measured after 24 hrs by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.48, ALogP 3.63, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: KRKYTJXTDCSSJS-PGMQRQGHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: HBAGIZNHOXCGJI-YAHXOJCFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAISFSHHKXHKOI-JGNQAYRUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ONWSRSOVEDSAJV-PFOQGTFTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WCVJJQCPIDBNFM-HEKKFFGGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YENCSZMEVJAKQJ-YMSCLFLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: XMQSVPKHHVWBGS-SXZWXXKZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: UVCAZWPHVFRTMJ-PFOQGTFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LGJDLKCHZMGHIM-QROJCATNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JBPCVEBLPIKYKT-RTFQWTSCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WPTWHZNTLXWKHC-HAGGNINDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1116.34
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: QXPGDMOHKPEQDS-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.6, ALogP 5.43, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O
InChIKey: USPMIJCAMCULDC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A/Perto Rico/8/34 (PR8) (H1N1) PA N-terminal domain (1 to 197) endonuclease activity expressed in Escherichia coli Rosetta (DE3) using (6-FAM)-AAT CGC AGG CAG CAC TC-(BHQ-1) as substrate measured every 50 secs for 30 mins by FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 278.24, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O)c1O
InChIKey: RTAUGTZBLILHLD-VIZOYTHASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A/Perto Rico/8/34 (PR8) (H1N1) PA N-terminal domain (1 to 197) endonuclease activity expressed in Escherichia coli Rosetta (DE3) using (6-FAM)-AAT CGC AGG CAG CAC TC-(BHQ-1) as substrate measured every 50 secs for 30 mins by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 278.7, ALogP 2.9, HBA 5, HBD 4, PSA 85.08, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DLPKFEIHGKNISM-BZZBYGRJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Binding affinity to HIV-1 HXB2 gp41 N-terminal heptad repeat assessed as inhibition of 6-helix bundle formation after 30 mins by ELISA
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 4213.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WQDFXZNSHYLITA-CDJOTMPLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 4450.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIKey: CZIOQBGIMPWRFL-MWOCQOIESA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3085.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: UHHHYPOBQOVYMT-BTOZBLKJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 2742.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChIKey: CPASIIXANMRULR-NRVPKDIISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 17.74 nM (pChEMBL 7.75)
Descriptors: MW 3055.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: AHSXRERPRZGVCM-WFZLYCRASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 2712.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: RYIOERNWDZGPBY-GUWXJHCASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 2605.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WPOFBSGBXIVYSM-PVXCZFRNSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 58.79 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2636.04
Compound (SMILES): Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: KFIBFLUHCJZUTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.01, ALogP 7.04, HBA 2, HBD 1, PSA 15.27, QED 0.39
Compound (SMILES): O=C(C#Cc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: JNOSYXLLGUQJNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.96, ALogP 5.98, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: HSFWTAVXXXJJRW-CAOOACKPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 430.98, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN(CCCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: NIRCOASKORGSKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.04, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): O=C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: VDTTVUDVHKAPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433, ALogP 6.56, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): O=C(COc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: MHPRRIFCBPETQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.97, ALogP 6.01, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CN(C(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: BEWRGASHJMEIJG-GIJQJNRQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.01, ALogP 6.67, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C(NCc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: PNEQLTWPDVHRRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.98, ALogP 6.31, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: ODSPZLQLPQOLJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.99, ALogP 5.83, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: CFIVGUWEJMEWCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.53, ALogP 5.31, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: UKHHETYTQCSWPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.57, ALogP 5.18, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: ULODTCAXRIIVLU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.55, ALogP 5.05, HBA 5, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): c1cc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)ccn1
InChIKey: POMBVMXDKDZTLK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.53, ALogP 4.57, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): CCOC(=O)C1=Nc2c(O)ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)c2SC1
InChIKey: JOAGNNZVNNCYAE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate after 10 mins by HPLC method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.41, ALogP 3.32, HBA 9, HBD 3, PSA 129.56, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CCC(=O)O)cc1
InChIKey: BVILYIQBHXIHEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.38, ALogP 4.25, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(OCc2coc(-c3cccc(Cl)c3)n2)cc1
InChIKey: BHVFPYLGDVRHLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.79, ALogP 4.59, HBA 4, HBD 1, PSA 72.56, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2coc(-c3cccc(F)c3)n2)cc1
InChIKey: DAGIFGMPGCHTCL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 341.34, ALogP 4.08, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(OCc2coc(-c3ccccc3)n2)cc1
InChIKey: JXVRHKOSQABMFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.35, ALogP 3.94, HBA 4, HBD 1, PSA 72.56, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2ncc(-c3cccc(F)c3)o2)cc1
InChIKey: PVFVFUZBNDQCHN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.34, ALogP 4.08, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(OCc2ncc(-c3ccccc3)o2)cc1
InChIKey: ASGGTPSYLCAVFD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.35, ALogP 3.94, HBA 4, HBD 1, PSA 72.56, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2ncc(-c3cccc(Cl)c3)o2)cc1
InChIKey: WDOGOEPPHXKTSW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 357.79, ALogP 4.59, HBA 4, HBD 1, PSA 72.56, QED 0.67
Compound (SMILES): CCc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: XGNKEIRTQKXTDP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.39, ALogP 3.9, HBA 5, HBD 1, PSA 85.45, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: TXJLEBKEZJIHEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.36, ALogP 3.64, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): CC(Oc1ccc(CCC(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)no1
InChIKey: KXWNMHUBWDFCOE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.81, ALogP 4.55, HBA 5, HBD 1, PSA 85.45, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: LADPDPKGTWEYMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: XHMOKJUURBBPQY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.33, ALogP 4.35, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: LGLJNGWBRYSAMF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 342.33, ALogP 3.47, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIKey: WIUUDLSEAXIMKX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.33, ALogP 4.35, HBA 5, HBD 1, PSA 85.45, QED 0.64