lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)Cn1ccc2c(Oc3ccc(NC)cc3)ncnc21
InChIKey: VAFSSLYZJHPCRD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.36, ALogP 3.84, HBA 5, HBD 1, PSA 51.97, QED 0.73
Compound (SMILES): C=C(C)Cn1ccc2c(Oc3ccc(N(C)C)cc3)ncnc21
InChIKey: JJQIQENPPOSNPS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.39, ALogP 3.87, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CNc1ccc(Oc2ncnc3c2ccn3CC(C)(C)C)cc1
InChIKey: ZZJPGCQFDVIUSS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.4, ALogP 4.31, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): CN(C)c1ccc(Oc2ncnc3c2ccn3CC(C)(C)C)cc1
InChIKey: PIZJIOROPPBNMU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.43, ALogP 4.34, HBA 5, HBD 0, PSA 43.18, QED 0.72
Compound (SMILES): CC(C)n1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: LPLXDDYGOFQUNX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Uncompetitive inhibition of Photinus pyralis luciferase using 50 uM D-luciferin as substrate after 20 mins by nonlinear regression analysis in presence of 25 to 500 uM ATP
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 268.32, ALogP 3.39, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): CCn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: NOFMLIWSHMJJSL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 254.29, ALogP 2.83, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): CC(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: KNWZFVNYNUJGHE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 282.35, ALogP 3.46, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): C=C(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: BLDUMKPPHUDUMO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by bioluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.33, ALogP 3.38, HBA 5, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: FOCFHCJIDLTWDC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(C(C)(C)C)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: GMPYEOWYKXIMNB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 489.45, ALogP 3.85, HBA 4, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): Cc1ccc2c(c1Cl)C(NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2
InChIKey: GDOYTYFQBPWGIP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.37, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1
InChIKey: BTLACWYZZAXEDN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 447.37, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1cccc(Cl)c1
InChIKey: TWJDWMZRRQWJFK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 447.37, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1ccccc1Cl
InChIKey: JEJMGRCSHMSQSA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.37, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: URCLPMINPINWRM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 481.81, ALogP 3.51, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1Cl
InChIKey: GLEPWHYXHJDCBG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.81, ALogP 3.51, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: CDQNSIHAOJRPEP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.26, ALogP 4.25, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): C=CCN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: UMSJCPKFKUPKFJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.27, ALogP 4.42, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CN1CCCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: HDEAXFMMZUIBIG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.26, ALogP 4.25, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): CN(C)C1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: CNUUXHYIKFTOPT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.28, ALogP 4.64, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)C1
InChIKey: KVYFVPXNWDGTIS-HNNQXCQYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.26, ALogP 4.25, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): CN(C)[C@H]1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)C1
InChIKey: KVYFVPXNWDGTIS-XLEXHMCLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.26, ALogP 4.25, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): CCN1CCCC(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)C1
InChIKey: JAYGZFPMNNIDPY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.27, ALogP 5.73, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1=O
InChIKey: WKAQKRKIFVKKGE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 530.24, ALogP 3.78, HBA 4, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): CCN1CCC(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: RYVLJWQSUMPPDS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.27, ALogP 5.73, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(C)cc32)CC1
InChIKey: QSHXZIMPMPKDJM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHSR1 expressed in CHO-CREluc cells after 1 hr by scintillation counting
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.39, ALogP 3.25, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCNCC1)c1ccc(Cl)cc1
InChIKey: HXHXBHMRQOWTPG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.34, ALogP 2.52, HBA 4, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: ULBOTVBVADVBLN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.46, ALogP 4.43, HBA 4, HBD 2, PSA 64.68, QED 0.5
Compound (SMILES): C[C@@](CCc1cc(-c2ccccc2)on1)(C(=O)NO)S(C)(=O)=O
InChIKey: NKXXDRHXPHFZJV-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.511 nM (pChEMBL 9.289999961853027)
Descriptors: MW 338.39, ALogP 1.58, HBA 6, HBD 2, PSA 109.5, QED 0.61
Compound (SMILES): C[C@@](CCn1cc(-c2ccccc2)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: YIVYYAFOIOZMKJ-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 338.39, ALogP 0.64, HBA 7, HBD 2, PSA 114.18, QED 0.59
Compound (SMILES): C[C@@](CCn1cc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O
InChIKey: HADRFJLXOJPPBT-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 337.4, ALogP 1.25, HBA 6, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): C[C@@](CCc1cc(-c2ccccc2)no1)(C(=O)NO)S(C)(=O)=O
InChIKey: ROEVKJVBBBDZBY-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.39, ALogP 1.58, HBA 6, HBD 2, PSA 109.5, QED 0.61
Compound (SMILES): CC(CCc1cn(-c2ccccc2)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: GHXKGOQPNLERJG-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.39, ALogP 0.51, HBA 7, HBD 2, PSA 114.18, QED 0.59
Compound (SMILES): CC(CCc1cnn(-c2ccccc2)c1)(C(=O)NO)S(C)(=O)=O
InChIKey: KJIYXYMJPYCDNR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 337.4, ALogP 1.11, HBA 6, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): CC(CCc1nnc(-c2ccccc2)[nH]1)(C(=O)NO)S(C)(=O)=O
InChIKey: IHXXBLQXHJHYKZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 0.71, HBA 6, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): CC(CCc1nc(-c2ccccc2)no1)(C(=O)NO)S(C)(=O)=O
InChIKey: NPCYFOOTFLLTOD-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 339.37, ALogP 0.98, HBA 7, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): CC(CCc1cc(-c2ccccc2)n[nH]1)(C(=O)NO)S(C)(=O)=O
InChIKey: HIQCKZQCRKKTHS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 337.4, ALogP 1.32, HBA 5, HBD 3, PSA 112.15, QED 0.54
Compound (SMILES): CC(CCn1ncc(-c2ccccc2)n1)(C(=O)NO)S(C)(=O)=O
InChIKey: WTIQKPJDDGRLJD-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 0.64, HBA 7, HBD 2, PSA 114.18, QED 0.59
Compound (SMILES): C[C@@](CCn1cc(-c2ccc(Cl)cc2F)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: QBLLUACBDAWZPY-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.657 nM (pChEMBL 9.180000305175781)
Descriptors: MW 390.82, ALogP 1.44, HBA 7, HBD 2, PSA 114.18, QED 0.57
Compound (SMILES): C[C@@](CCn1cc(-c2ccc(Cl)c(F)c2)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: UFKDEORCGBOJEB-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 390.82, ALogP 1.44, HBA 7, HBD 2, PSA 114.18, QED 0.57
Compound (SMILES): COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(F)c1
InChIKey: YFZPUFYXZVVJGS-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.41, ALogP 0.79, HBA 8, HBD 2, PSA 123.41, QED 0.53
Compound (SMILES): Cc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)cc1
InChIKey: JSBHAUGRDWMDAL-OAHLLOKOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 352.42, ALogP 0.95, HBA 7, HBD 2, PSA 114.18, QED 0.59
Compound (SMILES): C[C@@](CCn1cc(-c2ccc(Cl)c(Cl)c2)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: AMWYDYWCVJXLKY-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 407.28, ALogP 1.95, HBA 7, HBD 2, PSA 114.18, QED 0.56
Compound (SMILES): C[C@@](CCn1cc(-c2ccc(F)c(F)c2)nn1)(C(=O)NO)S(C)(=O)=O
InChIKey: BNYSJQADUYPVAS-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 374.37, ALogP 0.92, HBA 7, HBD 2, PSA 114.18, QED 0.57
Compound (SMILES): Cc1nc(-c2cccnc2)cs1
InChIKey: PVUGYBMZXNBOPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]AZD9272 from mGluR5 in Sprague-Dawley rat striatum by autoradiographic analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): Fc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: KKOMUMXAHMIGQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 241.22, ALogP 2.94, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): NC(=O)c1ccccc1-c1nc(-c2ccccn2)no1
InChIKey: FVEMCIWDFQNRAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.26, ALogP 1.9, HBA 5, HBD 1, PSA 94.9, QED 0.78
Compound (SMILES): Fc1cc(F)cc(-c2nc(-c3ccccn3)no2)c1
InChIKey: MWFUWMAFXIIDOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 259.21, ALogP 3.08, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): FC(F)(F)c1cc(-c2nc(-c3ccccn3)no2)cc(C(F)(F)F)c1
InChIKey: OOTQJNYNAWRSNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.23, ALogP 4.84, HBA 4, HBD 0, PSA 51.81, QED 0.61
Compound (SMILES): N#Cc1cc(C#N)cc(-c2nc(-c3ccccn3)no2)c1
InChIKey: XQDIXUWHADHFDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 273.25, ALogP 2.54, HBA 6, HBD 0, PSA 99.39, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccccn3)no2)c1
InChIKey: GELAFISMURFRCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 266.24, ALogP 2.81, HBA 5, HBD 0, PSA 75.6, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccccn3)co2)c1
InChIKey: PURMTHHDJDASBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 265.25, ALogP 3.41, HBA 4, HBD 0, PSA 62.71, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(-c2noc(-c3ccccn3)n2)c1
InChIKey: WZPADMVXGDUSLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 266.24, ALogP 2.81, HBA 5, HBD 0, PSA 75.6, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc(-c3ccccn3)o2)c1
InChIKey: ISBNKTIGDJTIOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 264.26, ALogP 4.02, HBA 3, HBD 0, PSA 49.82, QED 0.7
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ncccn3)no2)c1
InChIKey: JWEFSMCSCPCKJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.22, ALogP 2.2, HBA 6, HBD 0, PSA 88.49, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3cnccn3)no2)c1
InChIKey: NBLCXLMMHPGZSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 267.22, ALogP 2.2, HBA 6, HBD 0, PSA 88.49, QED 0.71
Compound (SMILES): [3H]c1c(F)cc(-c2nc(-c3ccc(F)cn3)no2)cc1C#N
InChIKey: RBSPCALDSNXWEP-IBTRZKOZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to human mGluR5 expressed in HEK293 cell membranes expressing GLAST by scintillation counting
Measurement: Kd = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccc(F)cn3)no2)c1
InChIKey: RBSPCALDSNXWEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of glutamate-stimulated IP accumulation incubated for 10 mins prior to glutamate challenge measured 30 mins post glutamate challenge by scintillation counter in presence of [3H]myo-inositol
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2noc(-c3cc(F)cc(C#N)c3)n2)nc1
InChIKey: PBVKGEMPZBKZOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of glutamate-stimulated IP accumulation incubated for 10 mins prior to glutamate challenge measured 30 mins post glutamate challenge by scintillation counter in presence of [3H]myo-inositol
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 291.25, ALogP 2.68, HBA 6, HBD 0, PSA 99.39, QED 0.72
Compound (SMILES): Clc1cc(Cl)cc(-c2nc(-c3ccccn3)no2)c1
InChIKey: HSLAPYCDJGEODS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccccc1-c1nc(-c2ccccn2)no1
InChIKey: NGKWCJCCZGCLID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: FBQINNYVGPCZPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccn3)no2)c1Cl
InChIKey: IBIPNEKWIOPNFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)c(Cl)c1
InChIKey: WBMHQMQALJDGHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: NPHDXXRKYHPQLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: DKASLOPISBVXCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.23, ALogP 3.7, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): Brc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: YWSNJWSAQDJCBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccc(C)nn2c1-c1cccc(C(F)(F)F)c1
InChIKey: QNSFYQXFNWFWRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.39, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.72
Compound (SMILES): CCN(CCO)C(=O)c1cc2cc(C)cnn2c1-c1cccc(C(F)(F)F)c1
InChIKey: BPAUZFYIHBUEAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.39, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.72
Compound (SMILES): CCN(CCO)C(=O)c1cc2cc(OC)cnn2c1-c1cccc(C(F)(F)F)c1
InChIKey: KCACIGOHNKGOAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.39, ALogP 3.48, HBA 5, HBD 1, PSA 67.07, QED 0.68
Compound (SMILES): COc1ccc(-c2c(C(=O)N3CCC[C@H]3CO)cc3cccnn23)cc1
InChIKey: DGAOYSRDESZCLV-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 2.61, HBA 5, HBD 1, PSA 67.07, QED 0.78
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C(F)(F)F)c1
InChIKey: UCJMDMYGVGENKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 377.37, ALogP 3.47, HBA 4, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CCN(CCO)C(=O)c1oc2cccnc2c1-c1cccc(C(F)(F)F)c1
InChIKey: HOHQLIVIEGJJLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.35, ALogP 3.97, HBA 4, HBD 1, PSA 66.57, QED 0.73
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnc2n1-c1cccc(C(F)(F)F)c1
InChIKey: OIVMROXJJVTNKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.37, ALogP 3.5, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C)c1
InChIKey: UZTROBSZBAPWOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 2.76, HBA 4, HBD 1, PSA 57.84, QED 0.79
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(OC)c1
InChIKey: QCRAYMPYCLJONN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.4, ALogP 2.46, HBA 5, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1-c1ccc(C(F)(F)F)cc1
InChIKey: KWDPKDVJPUZDNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.37, ALogP 3.47, HBA 4, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1Cc1cccc(C(F)(F)F)c1
InChIKey: UVOYWFRWZSDKNQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.39, ALogP 3.4, HBA 4, HBD 1, PSA 57.84, QED 0.7
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: OAIVSBLLDFJYMS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4cccnc4)c32)cc1
InChIKey: KKNAGRBYEXJAHC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)cn1
InChIKey: RHQUWOJHFDJROP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 541.6, ALogP 6.25, HBA 6, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(C4CCNCC4)c32)cc1
InChIKey: AGKNSWMRWVOKSF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 544.64, ALogP 6.32, HBA 5, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(=O)[nH]4)c32)cc1
InChIKey: OWHAXINQHAYRCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 545.54, ALogP 5.19, HBA 7, HBD 2, PSA 121.19, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4ncon4)c32)cc1
InChIKey: HJHALJRMWAGDCO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.54, ALogP 5.9, HBA 7, HBD 1, PSA 101.22, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(CO)n4)c32)cc1
InChIKey: FWWAWJWEAANSPV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 559.57, ALogP 5.39, HBA 8, HBD 2, PSA 121.45, QED 0.34
Compound (SMILES): C[C@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-HNNXBMFYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC(Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: KJKJGWXPOPLNMZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 5.18, HBA 2, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: CEQJSZWFXBCTSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: WRTDIDPMQRGNNT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.18, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: IZJOFRQXAPRFNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.18, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): N#Cc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: QBHONBZQSRDGFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 2.91, HBA 3, HBD 1, PSA 59.37, QED 0.95
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: BBRXYKZFVXVMBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.4, ALogP 2.91, HBA 3, HBD 1, PSA 59.37, QED 0.95
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: LDLJOMMANLWFBU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.38, ALogP 4.06, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: PTYPZYQSJXQICS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.38, ALogP 4.06, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: WNMQFQPCKCKSLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.04, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: NBSXUTBBDLALSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.04, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XVWZNBHOIBWEOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.48, ALogP 4.83, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: JEMCOVCPPNTAST-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.83, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: FERHPCZABHYPHY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.93, ALogP 5.48, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: DPSKEDFYUIYHOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.93, ALogP 5.48, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIKey: OMBKKJNDLJGHQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.51, ALogP 5.14, HBA 3, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIKey: ZCBMBTNOASDXMI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIKey: CXZLQDSHLUWMFD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 443.59, ALogP 6.13, HBA 3, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: KFUQZYDJAYAMOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CTYVKSQPMCSUOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6GMR7
Assay: Inhibition of FAAH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JZTMJOFFJDVLAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(Nc1ccncn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: LZZNJYXLLFWCMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1O
InChIKey: OTTYIWVAUNQAOB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.31, ALogP 3.51, HBA 4, HBD 2, PSA 65.04, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccccc2Cl)CC1
InChIKey: QNGAUFMZPJCEOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCN
InChIKey: XPPKVTJXPOVBAM-URFQIUESSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 1496.8 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.42, ALogP 3.39, HBA 4, HBD 2, PSA 81.78, QED 0.68
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: MDRAJBLIYXCTEC-BTSHEXGNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 3183 nM (pChEMBL 5.5)
Descriptors: MW 478.55, ALogP 5.95, HBA 5, HBD 1, PSA 84.48, QED 0.28
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: VPTIIMVBILWEMO-IKSXBEDHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 9448 nM (pChEMBL 5.03000020980835)
Descriptors: MW 623.76, ALogP 6.44, HBA 8, HBD 1, PSA 110.42, QED 0.16
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UUOCHUHUTLBSEF-QXAPVUDZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 519.51, ALogP 5.36, HBA 8, HBD 2, PSA 154.07, QED 0.13
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/c2ccc(N(C)C)cc2)cc1C.F[B-](F)(F)F
InChIKey: HFBBALWRPYSGKC-GFBYSEAUSA-O
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 218.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 589.76, ALogP 7.27, HBA 4, HBD 1, PSA 62.88, QED 0.13