lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1ccc(F)c2c1CCC2c1ncc[nH]1
InChIKey: XRQKVZIMSYVCGI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 246.28, ALogP 2.77, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1
InChIKey: CMNAOKMSNCWOHS-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 262.74, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.92
Compound (SMILES): c1cc(Cn2cccn2)c2c(c1)[C@H](c1ncc[nH]1)CC2
InChIKey: QEOBEECUGHDWEL-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 264.33, ALogP 2.73, HBA 3, HBD 1, PSA 46.5, QED 0.79
Compound (SMILES): c1cc(Cn2ccnn2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: NWOPXVBDDVLPJQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 265.32, ALogP 2.13, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): Cc1noc(Cc2cccc3c2CC[C@H]3c2ncc[nH]2)n1
InChIKey: SMVZMECQHCYTNA-CQSZACIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 280.33, ALogP 2.77, HBA 4, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): NS(=O)(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: VSZGEYZPVJRSPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.21, ALogP 1.58, HBA 5, HBD 2, PSA 97.97, QED 0.89
Compound (SMILES): CS(=O)(=O)c1nnc(NS(N)(=O)=O)s1
InChIKey: JWUGIVSQNVELBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 258.31, ALogP -1.44, HBA 7, HBD 2, PSA 132.11, QED 0.68
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: OOOLWVYCRNDJHE-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.46, ALogP 2.44, HBA 4, HBD 2, PSA 103.94, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: SBRYJQYSKPUYGS-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 499.51, ALogP 1.99, HBA 5, HBD 2, PSA 121.01, QED 0.56
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CVGITWBEPISOPT-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.47, ALogP 2.83, HBA 4, HBD 3, PSA 115.97, QED 0.55
Compound (SMILES): Cl.NC(=O)c1ccc(C(=O)N2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIKey: VORDXCIWIZMXCJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.47, ALogP 1.84, HBA 4, HBD 2, PSA 109.73, QED 0.64
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)C)C(=O)O)c(C)c1
InChIKey: YCAVDJDBHPHXEP-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.59, ALogP 6.03, HBA 3, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)c(C)c1
InChIKey: XBFMTTUCRNKMFV-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.62, ALogP 6.42, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: SAKQSQBEWSFYSX-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 4467 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.53, ALogP 4.63, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC(C)C)C(=O)O)c(C)c1
InChIKey: QTDVWQHIDOETGM-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 477.56, ALogP 5.02, HBA 4, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
InChIKey: PKLMXGCVMJKTHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.5, ALogP 4.19, HBA 7, HBD 1, PSA 104.28, QED 0.43
Compound (SMILES): COc1ccc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1
InChIKey: VEUXEULZTVVJRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.44, ALogP 4.79, HBA 6, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): COc1ccc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
InChIKey: CZFBBQGDVUHJKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.44, ALogP 4.79, HBA 6, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
InChIKey: JSKUWFIZUALZLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 expressed in baculovirus infected in Trichoplusia ni cells using Biotin-Ahx-SFNDTLDFD as substrate in presence of ATP by TopCount scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 477.46, ALogP 4.8, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(N)(=O)=O)c2)cc1C(=O)Nc1cccnc1
InChIKey: GEMRFHQVHJNLQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.46, ALogP 2.54, HBA 5, HBD 3, PSA 131.25, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(C(=O)Nc3cccnc3)c2)cc1
InChIKey: RWIWGVKYQLNBEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1
InChIKey: JXHSZSYJVKFKDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.82, ALogP 5.57, HBA 3, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: SNPDKUQCEJYMKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.48, ALogP 4.28, HBA 5, HBD 3, PSA 120.9, QED 0.58
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1
InChIKey: KRBWMMUQSSQAQM-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.43, ALogP 3.98, HBA 5, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): CNC1=Nc2c(ccc[n+]2[O-])C(c2ccccc2)=NC1c1cccs1
InChIKey: GZXURTWEOYMXMT-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.43, ALogP 3.22, HBA 5, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): CNC1=Nc2nc(C)ccc2C(c2ccccc2)=NC1c1cccs1
InChIKey: OKVLPQWGPVCBRB-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.46, ALogP 4.29, HBA 5, HBD 1, PSA 49.64, QED 0.75
Compound (SMILES): CNC1=Nc2cncnc2C(c2ccccc2)=NC1c1cccs1
InChIKey: KONQAEYNONDMKQ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.42, ALogP 3.38, HBA 6, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CNC1=Nc2ncccc2C(c2cccs2)=NC1c1cccs1
InChIKey: JBRNKNLCAPYPAD-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.46, ALogP 4.05, HBA 6, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cccs1
InChIKey: DPMRHTYMAOIWBU-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.39, ALogP 3.58, HBA 6, HBD 1, PSA 62.78, QED 0.78
Compound (SMILES): CC[C@@H]1c2ccc(OC)c(OC)c2CN2CCc3cc4c(cc3[C@H]12)OCO4
InChIKey: OMQVKHLKFUWFAR-SZNDQCEHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.45, ALogP 4.04, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): CCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[I-]
InChIKey: KSEFVVNXFFBBBG-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.42, ALogP 3.66, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): C=CCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[I-]
InChIKey: NLJYGITVSIGCQD-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 376.43, ALogP 3.82, HBA 4, HBD 0, PSA 40.8, QED 0.51
Compound (SMILES): CCCC(I)c1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-]
InChIKey: OEVPTAOXAODSTF-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.37, ALogP 5.37, HBA 4, HBD 0, PSA 40.8, QED 0.26
Compound (SMILES): CC(=O)c1ccc(NCC(=O)NC(c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: NUTGQWSCVAFRSS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 473.96, ALogP 5.42, HBA 5, HBD 3, PSA 91.32, QED 0.31
Compound (SMILES): Cc1ccc(C(NC(=O)CNc2ccc(C#N)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: BCFVSHYHUFFZEN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 456.93, ALogP 5.09, HBA 5, HBD 3, PSA 98.04, QED 0.38
Compound (SMILES): Cc1ccc(C(NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: USFYCWLZNZFATL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.99, ALogP 5.29, HBA 5, HBD 3, PSA 77.49, QED 0.34
Compound (SMILES): Cc1ccc(C(NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: ODZADKHTXCMFLS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.4, ALogP 6.18, HBA 4, HBD 3, PSA 74.25, QED 0.31
Compound (SMILES): Fc1ccn(Cc2cccc3c2CCC3c2ncc[nH]2)n1
InChIKey: SFIVXTQBSOKATP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 282.32, ALogP 2.87, HBA 3, HBD 1, PSA 46.5, QED 0.8
Compound (SMILES): Fc1ccn(Cc2c(F)ccc3c2CC[C@H]3c2ncc[nH]2)n1
InChIKey: VOYHWWWCRUGXBB-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells by calcium mobilization-based fluorescence assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.31, ALogP 3.01, HBA 3, HBD 1, PSA 46.5, QED 0.81
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: YRKPZNQKOBPXHN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.75, ALogP 5.85, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): COc1cccc(CCNCc2ccccc2-c2ccc(CN3CCNCC3)cc2)c1
InChIKey: CJILLDRFVHJQRA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.58, ALogP 4.1, HBA 4, HBD 2, PSA 36.53, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: YTBXOSOBDLKNJO-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 498.53, ALogP 1.39, HBA 5, HBD 2, PSA 126.8, QED 0.58
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)nc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: FGRDDBUIDBOXJH-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.44, ALogP 1.83, HBA 5, HBD 2, PSA 116.83, QED 0.63
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: CFKDWPLLCUHAFY-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.46, ALogP 2.44, HBA 4, HBD 2, PSA 103.94, QED 0.64
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: MNUKWALOSWLURG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.44, ALogP 1.83, HBA 5, HBD 2, PSA 116.83, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COC(C)(C)C)C(=O)O)c(C)c1
InChIKey: AXPIVZSOTIKADO-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](COCC(C)(C)C)C(=O)O)c(C)c1
InChIKey: QVJHMRWWDUKACM-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.62, ALogP 5.65, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CCCCOC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: GQUSZXYYGWDYMM-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CO[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: ZOGQVDNJFFFWNX-HXOBKFHXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.53, ALogP 4.63, HBA 4, HBD 4, PSA 116.76, QED 0.41
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4)c(C(N)=O)s3)c2cc1OC
InChIKey: BVFNLUKEPFBRGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.47, ALogP 3.78, HBA 7, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC
InChIKey: TUIAPCRJMAZDMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.36, ALogP 4.54, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: WRWFZZDBIJLBIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.91, ALogP 4.44, HBA 7, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C#N)c(C(N)=O)s3)c2cc1OC
InChIKey: YEYUQGORXHKMDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.48, ALogP 3.65, HBA 8, HBD 1, PSA 112.39, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIKey: SOHWAVKOCSABIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.49, ALogP 5, HBA 4, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIKey: JDOIIIDKEBUIFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.49, ALogP 4.7, HBA 5, HBD 2, PSA 104.11, QED 0.59
Compound (SMILES): CNc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIKey: LXDVOYNFTASCAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.51, ALogP 4.74, HBA 5, HBD 3, PSA 106.91, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: HYBYDZJVHZYWKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.57, ALogP 4.53, HBA 6, HBD 2, PSA 107.35, QED 0.53
Compound (SMILES): CNC1=Nc2ncccc2C(c2nccs2)=NC1c1cccs1
InChIKey: JIUBZSRHTXLSBY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.45, ALogP 3.44, HBA 7, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CNC1=Nc2ncccc2C(c2ncco2)=NC1c1cccs1
InChIKey: XZXICFZJBPQSLC-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.38, ALogP 2.97, HBA 7, HBD 1, PSA 75.67, QED 0.79
Compound (SMILES): CNC1=Nc2ncccc2C(c2cc[nH]c2)=NC1c1cccs1
InChIKey: NNSLEHYATBPAJW-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.41, ALogP 3.31, HBA 5, HBD 2, PSA 65.43, QED 0.76
Compound (SMILES): CNC1=Nc2ncccc2C(C2CCCC2)=NC1c1cccs1
InChIKey: QUTZZTQEHSJLRN-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.45, ALogP 4.13, HBA 5, HBD 1, PSA 49.64, QED 0.9
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccns2)=NC1c1cccs1
InChIKey: LLBCFKJRNSYTHI-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.45, ALogP 3.44, HBA 7, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccco2)=NC1c1sccc1Cl
InChIKey: KBJGWENMUZDLRV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.84, ALogP 4.23, HBA 6, HBD 1, PSA 62.78, QED 0.75
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
InChIKey: MYPNWKPZEHVONN-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.23, ALogP 0, HBA 6, HBD 1, PSA 126.69, QED 0.47
Compound (SMILES): COc1cc(Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1.[Cl-]
InChIKey: BWSIJTDBBMJDQC-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.54, ALogP 4.7, HBA 6, HBD 0, PSA 59.26, QED 0.37
Compound (SMILES): COc1ccc2c(Cc3c(F)cccc3Cl)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: BWOUPCMXMUWBQP-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.93, ALogP 5.48, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): CCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: WTYWGPFSXJFCTR-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.49, ALogP 4.34, HBA 4, HBD 0, PSA 40.8, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1c(CC3CCCCC3)c3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIKey: DTOYYYTWZBPTHJ-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.58, ALogP 5.51, HBA 4, HBD 0, PSA 40.8, QED 0.47
Compound (SMILES): Cc1ccc(C(NC(=O)CNCc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: ASSYCVVNEVZBNE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 445.95, ALogP 4.9, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): Cc1ccc(C(NC(=O)CN(C)c2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: LXYGEWKTQYLOOA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.95, ALogP 5.24, HBA 4, HBD 2, PSA 65.46, QED 0.43
Compound (SMILES): Cc1ccc(C(NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: KPASRVKEDGDSOQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.98, ALogP 5.24, HBA 4, HBD 2, PSA 65.46, QED 0.4
Compound (SMILES): CC(=O)c1ccc(NCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RBASOWVQRXKYIO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 504.93, ALogP 5.02, HBA 7, HBD 3, PSA 134.46, QED 0.17
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(=O)NC1CCCCC1
InChIKey: ZOEORMSLKMPZEB-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.68, ALogP 4.64, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)Cc2ccccc2)c1
InChIKey: LGCLDAOGSOUDEH-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 533.72, ALogP 5.58, HBA 4, HBD 1, PSA 44.81, QED 0.27
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(C)=O
InChIKey: XVCHPVCHWGZUEI-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.55, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: DSGNBTMMDFFSHF-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.42, ALogP 2.03, HBA 5, HBD 2, PSA 117.08, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](CS(=O)(=O)O)C(C)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: YWMWRRNNRCIAAJ-WGPXQLEISA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 580.7, ALogP 0.37, HBA 7, HBD 5, PSA 187.84, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: PCZVRCIZMAPKOI-HMHHHFJXSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.66, ALogP 1.29, HBA 5, HBD 5, PSA 136.63, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: DIDDMMTUXXHTQR-FELOTHHLSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 488.63, ALogP 0.9, HBA 5, HBD 5, PSA 136.63, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)C)c(C)c1
InChIKey: PKRTXXSIBBFUMG-CLOONOSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.59, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: SIVVDUDKHBTSKI-CLOONOSVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 5.8, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC2CCC2)c(C)c1
InChIKey: VFXCDESXOOWVLU-BCHFMIIMSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.6, ALogP 5.55, HBA 4, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC2(C)CCCC2)c(C)c1
InChIKey: RIGBHLHCQZPKQJ-ZBLYBZFDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase A in human HepG2 cells assessed as inhibition of forskolin-induced glucogenolysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.65, ALogP 6.33, HBA 4, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N(CC1CC1)CC1CCCO1
InChIKey: RTYHFZTTZLLCNX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.45, ALogP 4.38, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)cc1)N(CC1CC1)CC1CCCO1
InChIKey: NCHVKNFAPCWDJI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 369.89, ALogP 5.04, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C(N)=O)s3)c2cc1OC
InChIKey: RKJSOZZVROHVEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.56, ALogP 3.19, HBA 9, HBD 1, PSA 122.74, QED 0.4
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(C)=O)c(C(N)=O)s3)c2cc1OC
InChIKey: CMFKBVPIQXKAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.5, ALogP 3.98, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4OC(F)(F)F)c(C(N)=O)s3)c2cc1OC
InChIKey: HHJNULHGUASGCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.46, ALogP 4.68, HBA 8, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): COc1ccccc1COc1cc(-n2cnc3cc(OC)c(OC)cc32)sc1C(N)=O
InChIKey: YZFNBSBVUBBHGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.49, ALogP 3.79, HBA 8, HBD 1, PSA 97.83, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C(C#N)N(C)C)nc1
InChIKey: HHXLKBZSNQNADJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.57, ALogP 4.82, HBA 6, HBD 2, PSA 121.91, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
InChIKey: GQACUJGHBIEGSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.52, ALogP 4.65, HBA 5, HBD 3, PSA 123.98, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C#N)nc1
InChIKey: CTNATCXVPCOJIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 423.48, ALogP 4.57, HBA 5, HBD 2, PSA 118.67, QED 0.62
Compound (SMILES): Cc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1
InChIKey: DQFMVJVTSKUXRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His-tagged human B-Raf V600E mutant expressed in insect cells by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.49, ALogP 5, HBA 4, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cc(C#CC(C)O)cs1
InChIKey: KFEHHZPMKZASLY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.47, ALogP 3.31, HBA 7, HBD 2, PSA 83.01, QED 0.66
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cncs1
InChIKey: NCNQLCATACLVBU-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.38, ALogP 2.97, HBA 7, HBD 1, PSA 75.67, QED 0.79
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccco2)=NC1c1ccns1
InChIKey: JHZNPXQNXMABTG-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.38, ALogP 2.97, HBA 7, HBD 1, PSA 75.67, QED 0.79
Compound (SMILES): CNC1=Nc2ncccc2C(c2ccco2)=NC1c1ccco1
InChIKey: LMJCTZCJUQSZAV-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of MurI in wild type Helicobacter pylori J99
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 306.33, ALogP 3.11, HBA 6, HBD 1, PSA 75.92, QED 0.79
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1ccc(O)cc1
InChIKey: WDPUHMPVZBSBGB-LICLKQGHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.09, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): Cc1nc2ccccc2nc1N/N=C/c1cccc(O)c1
InChIKey: FEYVFTVJSPEYTO-LICLKQGHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activation of human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as potentiation of glutamate-induced response
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 278.31, ALogP 3.09, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccccc4C)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: VPWFNQLYFODXFQ-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.59, ALogP 5.83, HBA 4, HBD 0, PSA 40.8, QED 0.32
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccccc4C(F)(F)F)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: UOGCNFDJTBOIPU-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 524.56, ALogP 6.54, HBA 4, HBD 0, PSA 40.8, QED 0.26
Compound (SMILES): CCc1c2[n+](cc3c(OCc4cccc([N+](=O)[O-])c4C)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: RYZNSWWWYHGEGQ-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 515.59, ALogP 5.73, HBA 6, HBD 0, PSA 83.94, QED 0.17
Compound (SMILES): Cc1cc(NCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl
InChIKey: XVBXBIRGOPGSAC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.37, ALogP 5.78, HBA 6, HBD 3, PSA 117.39, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(NCC(=O)NC(c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: IZDHABHXDWWIPZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 519.95, ALogP 4.78, HBA 7, HBD 4, PSA 146.49, QED 0.19
Compound (SMILES): CN(CC(=O)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1
InChIKey: SERWBTCJOSXMQR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.95, ALogP 4.84, HBA 6, HBD 2, PSA 108.6, QED 0.27
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YTBXTOMFDAEXEA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.66, ALogP 4.13, HBA 5, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCNCC2)cc1)C(=O)Cc1ccccc1
InChIKey: WPGPHIGIXSOWEF-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.65, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCN(C)CC2)cc1)C(=O)Cc1ccccc1
InChIKey: OHQXAECFYLQFIR-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.67, ALogP 4.71, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): COCCCN(Cc1ccccc1-c1ccc(CN2CCN(C(C)=O)CC2)cc1)C(=O)Cc1ccccc1
InChIKey: XWWNTIGKCRVAOW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.68, ALogP 4.63, HBA 4, HBD 0, PSA 53.09, QED 0.35
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CC(CCc3ccccn3)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIKey: KUWSLGKTURXEPB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.71, ALogP 7.76, HBA 5, HBD 1, PSA 72.31, QED 0.16
Compound (SMILES): O=C(O)[C@H]1[C@@H]2Oc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc3[C@@H]21
InChIKey: LUOBBBRZVISPTB-RBSFLKMASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells by FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 370.71, ALogP 4.71, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC1=O
InChIKey: ZWHILRBVKJAMNY-FELOTHHLSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 488.63, ALogP 0.9, HBA 5, HBD 5, PSA 136.63, QED 0.39
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: CXMBFUMTPNXCMT-HDHGSYJOSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.6, ALogP 0.51, HBA 5, HBD 5, PSA 136.63, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ZRUGSOVQAHAWHC-GSLJADNHSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 486.66, ALogP 2.32, HBA 4, HBD 4, PSA 116.4, QED 0.45
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OCc2ccccc2)c(C)c1
InChIKey: DYEXJFHQBKUQNA-MNNSJKJDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence plate reader assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.63, ALogP 6.2, HBA 4, HBD 4, PSA 116.76, QED 0.2