lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1F
InChIKey: JPCGBHOAFKVTOZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.39, ALogP 3.67, HBA 5, HBD 2, PSA 91.8, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: MOEXGPHSNKMXAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 544.67, ALogP 5.3, HBA 6, HBD 1, PSA 72.26, QED 0.31
Compound (SMILES): Cc1nc2c(s1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: SFJIFYRXCCUSGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.47, ALogP 4.52, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC1c2c[nH]nc2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJVDMVJJFLMMOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.8, ALogP 2.52, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: XJPBEJFYDYEHBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 477.46, ALogP 4.54, HBA 5, HBD 1, PSA 92.36, QED 0.56
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HTTOXZJKANWEOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 446.92, ALogP 4.06, HBA 5, HBD 1, PSA 95.6, QED 0.65
Compound (SMILES): Cc1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VFCNPRIWDSWJIG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.61, ALogP 5.97, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): Cc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DIADJINIBFEMEL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.52, ALogP 5.14, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): Cc1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JCHIUKROMYHWKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.55, ALogP 5.19, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): Nc1nc2c(-c3cc(CCc4ccccc4)c(Br)[nH]3)nccc2[nH]1
InChIKey: XHTQODGQENCRBY-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 382.27, ALogP 4.08, HBA 3, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ncccc2-c2n[nH]cc2C1C1CC1
InChIKey: DCRNJLSTBCJOLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1OCCN1c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: NOKLTRPLNPRQBN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 504.49, ALogP 4.71, HBA 5, HBD 1, PSA 95.6, QED 0.56
Compound (SMILES): Cc1ccc(CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DNIULMBWQYTFJT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.58, ALogP 5.58, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): Cc1ccccc1C1CC(=O)Nc2sc3c(C)c(C#N)c(N)nc3c21
InChIKey: NYSINRQLUQCAPS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.43, ALogP 3.84, HBA 5, HBD 2, PSA 91.8, QED 0.7
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCC(c3c[nH]c4ccccc34)CC1)CCCC2
InChIKey: UUQZQIZSWPXUSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-HLMSNRGBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by calcium mobilization assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2sc3c(C)c(C#N)c(N)nc3c21
InChIKey: MRLDZKPHSXTYGP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 2, PSA 101.03, QED 0.72
Compound (SMILES): Cc1c(C#N)c(Cl)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: RWOFRSMYUDDPAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.28, ALogP 5.26, HBA 4, HBD 1, PSA 65.78, QED 0.58
Compound (SMILES): CN(/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: VELJECLRZJJJQW-BYYHNAKLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated poly(L-glutamic acid L-tyrosine) phosphorylation
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.87, ALogP 6.06, HBA 9, HBD 1, PSA 135.21, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cccnc2-c2n[nH]cc2C1C1CC1
InChIKey: YPKQTUNVSPGFJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CC1c2c[nH]nc2-c2ccncc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IFSWJYDDFODZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.83, ALogP 3.4, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3ccnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: JPVHYVFLHXZEDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 485.49, ALogP 4.94, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): O=C(O)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UURQFLKKSYYPEF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 443.59, ALogP 5.36, HBA 3, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): COc1cccc(C2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)c1
InChIKey: XQWXNFLYYDSKJD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 2, PSA 101.03, QED 0.72
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1cccc(Cl)c1Cl
InChIKey: PRTAYUOEAFHVKL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.29, ALogP 4.84, HBA 5, HBD 2, PSA 91.8, QED 0.61
Compound (SMILES): Cc1c(C#N)c(O)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: ZMEYXBUVCJMXTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluormone PL RED from progesterone receptor after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.83, ALogP 4.31, HBA 5, HBD 2, PSA 86.01, QED 0.67
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(CCc4ccccc4)c3Br)nccc2[nH]1
InChIKey: RVDXCFLIZBRLSI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.16, ALogP 4.85, HBA 3, HBD 3, PSA 83.38, QED 0.41
Compound (SMILES): Nc1nc2c(-c3[nH]c(Br)c(CCc4ccccc4C(F)(F)F)c3Br)nccc2[nH]1
InChIKey: LUSSDWCHBQOYGL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 catalytic domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.16, ALogP 5.86, HBA 3, HBD 3, PSA 83.38, QED 0.31
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)CC3)c2c1
InChIKey: VVMHRJVTVLICTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3F)c3n(c2=O)CCCC3)CC1
InChIKey: CAMLKWZFCYIWSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CC(C)(C)CCN1C(=O)C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]1C(C)(C)C
InChIKey: GXOQIGPYISLRPV-HXUWFJFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.67, ALogP 3.6, HBA 7, HBD 3, PSA 132.88, QED 0.55
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(F)ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: ZEAQNFJSMHYOPA-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.5, ALogP 4.27, HBA 5, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1
InChIKey: OHGAQBAXUOYIOB-AVRWGWEMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 476.02, ALogP 3.68, HBA 6, HBD 3, PSA 97.05, QED 0.48
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1
InChIKey: OHGAQBAXUOYIOB-CJAUYULYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 476.02, ALogP 3.68, HBA 6, HBD 3, PSA 97.05, QED 0.48
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)C[C@@H]1OC
InChIKey: SOEFWQWHKHCTLH-QJTHLVPVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: JRCXPRLTBMADIH-DNHGAHQASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1409.52
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: JGLWYYJKLCOSKH-FXFVARHOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1186.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RVTIAWUAHGROSX-DNHGAHQASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1410.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: WULYRYLPESMYPS-LHQYQPBRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1632.8
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc1
InChIKey: UTDAFBNEWANQQL-SYYOUJMXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1423.55
Compound (SMILES): Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc2)c1
InChIKey: CBCHKZFUXANWSZ-SYYOUJMXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1423.55
Compound (SMILES): COc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc2)cc1
InChIKey: HYIDRRGLPMUBBO-DOHASUEJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1439.55
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc2)cc1
InChIKey: XONXEJKAPVKZBV-SYYOUJMXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1423.55
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: YEHDPESOIVCHPY-XACOIUMDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1427.51
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3C)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc1
InChIKey: QCRSWYRSMDOESU-HYANWHGRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1437.58
Compound (SMILES): Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3ccc(-c4ccccc4C)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc2)c1
InChIKey: BXNAJYOAJATTTR-HYANWHGRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1437.58
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](Cc3ccc(-c4ccccc4C)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(N)=O)cc2)cc1
InChIKey: QDABAMZSCZPXKZ-HYANWHGRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1437.58
Compound (SMILES): CCc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)cc1
InChIKey: VOMLSQQPOVSYPK-NFXDKDBXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1437.58
Compound (SMILES): CCc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: UWWMJGJSGGNZDB-QTKRDAARSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1451.6
Compound (SMILES): CCCc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: WOMCZZQITXORRC-LCYWNNFESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1465.63
Compound (SMILES): COc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc3ccc(-c4ccccc4C)cc3)C(N)=O)cc2)c(C)c1
InChIKey: NJLLBWJUKCLMHT-QTKRDAARSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1467.6
Compound (SMILES): COc1cccc(-c2ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc3ccc(-c4ccccc4C)cc3)C(N)=O)cc2)c1
InChIKey: BJVJLESDUSEWKE-NFXDKDBXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1453.58
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: MROZIMPGAISMRD-JRYRNFSBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1481.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VDYJRCFEXFKIQQ-PVQDCRSFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 3235.61
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: ZAGUOBBBQYDIPM-GKZVAGTMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1495.66
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: GCHVKGLEXQTVRH-VDZITTLQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1509.68
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: FQOJQWPQOOFFLK-SWNSGIGISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as stimulation of intracellular [3H]cAMP accumulation after 30 mins by scintillation proximity assay
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1527.67
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: MYDGXJGACGCIOQ-PLQWGJBVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1545.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: HRPOQXWQRXFQTM-XWLPCZSASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in CHO cells assessed as increase in cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 4187.62
Compound (SMILES): Cc1c(F)c(Oc2cccc(-c3cccc(C(=N)N)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: IHDZBLUUEIQLDW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.52, ALogP 5.97, HBA 6, HBD 3, PSA 121.76, QED 0.19
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: XKVAGACUTCIAMJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 491.49, ALogP 5.83, HBA 6, HBD 2, PSA 97.91, QED 0.32
Compound (SMILES): Cc1ccc(-n2cnnn2)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: PEXMLRIAIUEYKX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.48, ALogP 5.35, HBA 8, HBD 1, PSA 100.97, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3C)cc2N)cc1
InChIKey: XKLMTNNTVUNKMD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3OC)cc2N)cc1
InChIKey: CCYCZSUIQIVVMY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.42, ALogP 1.94, HBA 9, HBD 1, PSA 122.74, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3[N+](=O)[O-])cc2N)cc1
InChIKey: NJMBPUVPTMWXGM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.39, ALogP 1.84, HBA 10, HBD 1, PSA 156.65, QED 0.36
Compound (SMILES): COc1cccc(CN(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1
InChIKey: HZUYZCYZTLPXAB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.58, ALogP 2.73, HBA 5, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): CNCc1cccc(-c2cccc(Oc3nc(Oc4cc(N(C)C)ccc4C(=O)O)c(F)cc3F)c2)c1
InChIKey: FGVHXQYSIKJUQF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.52, ALogP 6.1, HBA 6, HBD 2, PSA 83.92, QED 0.28
Compound (SMILES): COc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: ZECRCJQWVKMLBY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.45, ALogP 5.78, HBA 6, HBD 2, PSA 103.9, QED 0.33
Compound (SMILES): COc1ccc(Cn2nc(C)cc2OC(=O)c2ccccc2)cc1
InChIKey: GAGRBXYLNGXICC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.36, ALogP 3.47, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): Cc1cc(OC(=O)c2c(F)cccc2F)n(Cc2ccccc2)n1
InChIKey: BIXANJDUWZVRNF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.32, ALogP 3.74, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3ccccc3o2)ccc2[nH]ccc12
InChIKey: ITOPVUHELOTFOX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP fluorescence polarization technology
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.41, ALogP 5.9, HBA 4, HBD 2, PSA 77.64, QED 0.42
Compound (SMILES): COc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]2C(C)(C)C)ccc1F
InChIKey: QOMKPCVGYYIIAK-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.65, ALogP 3.52, HBA 8, HBD 3, PSA 142.11, QED 0.48
Compound (SMILES): CCC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1
InChIKey: FIWSMJXHIVIUAK-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.67, ALogP 4.21, HBA 7, HBD 3, PSA 132.88, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cccc(C#N)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: ZZYXXOSURLRYEJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.56, ALogP 2.59, HBA 5, HBD 2, PSA 122.61, QED 0.63
Compound (SMILES): Cc1cccc(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1C(=O)O
InChIKey: AHGBQEZBFQECSL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): Cc1ccc(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c(C(=O)O)c1
InChIKey: XMLLNUMTVXAOGU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4cc([N+](=O)[O-])ccc4C(=O)O)c(F)cc3F)c2)c1
InChIKey: ZJZFGPWURUFMSL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.42, ALogP 5.68, HBA 7, HBD 2, PSA 137.81, QED 0.24
Compound (SMILES): COc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)cccc2F)cc1
InChIKey: UHMKBNLAEWRRPR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.34, ALogP 3.75, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): COc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)ccc(C)c2F)cc1
InChIKey: UINJFWAGNZCLIK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 372.37, ALogP 4.05, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)C[C@@H]1OC
InChIKey: SOEFWQWHKHCTLH-BIIVWMMYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): NCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O
InChIKey: VXHXLQCJVAHSNL-UFXYQILXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 516.56, ALogP 2.7, HBA 6, HBD 3, PSA 130.31, QED 0.38
Compound (SMILES): Cc1cc(OC(=O)c2c(F)ccc(C)c2F)n(Cc2ccccc2)n1
InChIKey: JQJUJBNHZUMZAL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.35, ALogP 4.05, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(C#N)ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: KCRCMXPJAAYBTQ-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.52, ALogP 4.01, HBA 6, HBD 2, PSA 110.5, QED 0.71
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(C)(C)C)cc1C2
InChIKey: BAAAFCFMTPDYKI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.55, ALogP 3.74, HBA 4, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): CN(C)Cc1cccc(-c2cccc(Oc3nc(Oc4cc(N(C)C)ccc4C(=O)O)c(F)cc3F)c2)c1
InChIKey: FARIKSLIOBYXEN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.55, ALogP 6.44, HBA 6, HBD 1, PSA 75.13, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)ccc3N)c(F)cc2F)c1
InChIKey: ZWKOWNMFJBUUGV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.47, ALogP 5.66, HBA 6, HBD 3, PSA 120.69, QED 0.29
Compound (SMILES): COc1ccc(Cn2nc(C)cc2CC(O)c2ccccc2)cc1
InChIKey: BFDXRASMNJEAAN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.52, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-OSPHWJPCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4ccc(CN)cc4)c3)c(F)cc2F)c1
InChIKey: OKSRCBSVJVFXEB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.49, ALogP 5.83, HBA 6, HBD 2, PSA 97.91, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(N)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: RKGAVLOAHXTSQG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.47, ALogP 5.66, HBA 6, HBD 3, PSA 120.69, QED 0.29
Compound (SMILES): COc1ccc(Cn2nc(C)cc2CC(O)c2c(F)cccc2F)cc1
InChIKey: AHNKYDNTBBPKOI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.28, QED 0.73
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1F
InChIKey: SMZRGWQJFHXVBI-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 553.61, ALogP 3.65, HBA 7, HBD 3, PSA 132.88, QED 0.51
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cn1
InChIKey: HEBOJYUZFDLSAA-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 536.61, ALogP 2.9, HBA 8, HBD 3, PSA 145.77, QED 0.53
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc([N+](=O)[O-])ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: ICHKREVVQNQOBJ-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 487.51, ALogP 4.04, HBA 7, HBD 2, PSA 129.85, QED 0.49
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-BXKMTCNYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-OZJYBUQCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc1C2
InChIKey: CRXOAPVFOGTLOS-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.55, ALogP 2.72, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: HKDXJEFLHNGSRY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): CC(C)(C)[C@H]1C(O)=C(C2=C(Cl)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIKey: ZTHKLZQNQULRPT-OAQYLSRUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.06, ALogP 4.07, HBA 7, HBD 3, PSA 132.88, QED 0.49
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
InChIKey: OMLDMGPCWMBPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.79, ALogP 1.04, HBA 5, HBD 3, PSA 85.61, QED 0.72
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)C[C@H]1OC
InChIKey: SOEFWQWHKHCTLH-ZSKASMGYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc1C2
InChIKey: CRXOAPVFOGTLOS-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 462.55, ALogP 2.72, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3ccc(N)c(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: ZOPDVSJDLUGFGJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.47, ALogP 5.66, HBA 6, HBD 3, PSA 120.69, QED 0.29