lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: RTTGRSJIYOWQBV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.67, ALogP 4.71, HBA 4, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): CC(C)(C)N1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: ZTPGDOWKOZDDDN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 506.67, ALogP 4.86, HBA 4, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: KNMVJFJLEOXSBS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 532.59, ALogP 4.62, HBA 4, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): COCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: RMJXQSPCCIEOGP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 508.64, ALogP 3.7, HBA 5, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CCN(CC)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: NIDPZTCZMVRANJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 549.74, ALogP 4.4, HBA 5, HBD 1, PSA 76.2, QED 0.5
Compound (SMILES): CC(c1ccccc1)N1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: NCLYJGNKSYQUPZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 554.72, ALogP 5.82, HBA 4, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(C2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: JNNBEMMIPWPORE-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 532.71, ALogP 5.39, HBA 4, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CC2CCCO2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: SPSOQAZOOCNLQY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.68, ALogP 4.24, HBA 5, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): CC(C)(C)CN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: LELBMSDNPIHKPU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.7, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(c2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: DXTREVISFPUFNU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 526.66, ALogP 5.26, HBA 4, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(Cc2ccc(F)cc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UTHVZNJMQCOYRT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 558.68, ALogP 5.4, HBA 4, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(Cc2cccnc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: AEDPQOMRRIKEBB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.68, ALogP 4.65, HBA 5, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CCc2ccccn2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ORUBJGQMGRVXLS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 555.7, ALogP 4.7, HBA 5, HBD 1, PSA 85.85, QED 0.46
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1F
InChIKey: OABJCMQAAHAZQG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.72, ALogP 5.63, HBA 4, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1F
InChIKey: YSBINGQKOYLDOL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 570.71, ALogP 5.77, HBA 4, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccc(F)cc1F
InChIKey: OLTQPDBZPLWZTG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.71, ALogP 5.77, HBA 4, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1c(F)cccc1F
InChIKey: NMHPDDYLBYLANZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 570.71, ALogP 5.77, HBA 4, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1
InChIKey: AJSPOSFNOAHUJQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 618.85, ALogP 4.9, HBA 6, HBD 2, PSA 88.23, QED 0.46
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCOCC1
InChIKey: GISRISIQFGWRGA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 619.83, ALogP 5.33, HBA 6, HBD 1, PSA 85.43, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 632.88, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCC(O)CC1
InChIKey: QVBIUCPLNYFOFP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 633.86, ALogP 5.46, HBA 6, HBD 2, PSA 96.43, QED 0.42
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-n1ccnc1
InChIKey: PHNSNDFSSDONGG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 600.79, ALogP 5.68, HBA 6, HBD 1, PSA 90.78, QED 0.38
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-n1cccn1
InChIKey: IJVMYLQZKRDFKU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 600.79, ALogP 5.68, HBA 6, HBD 1, PSA 90.78, QED 0.38
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-c1cccnc1
InChIKey: OBBHPTYGTVMRLK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 611.81, ALogP 6.56, HBA 5, HBD 1, PSA 85.85, QED 0.33
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-c1ccncc1
InChIKey: HCROMZSLVLUSFJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 611.81, ALogP 6.56, HBA 5, HBD 1, PSA 85.85, QED 0.33
Compound (SMILES): CCCCN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: WOBWACBYJMRKDB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 674.96, ALogP 6.42, HBA 6, HBD 1, PSA 79.44, QED 0.31
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCN(CCO)CC1
InChIKey: JGNOPXGYDFBQQX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 662.9, ALogP 4.61, HBA 7, HBD 2, PSA 99.67, QED 0.4
Compound (SMILES): CN1CCN(c2ccccc2[C@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-BZKUTMRRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2[C@H]2S[C@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-LXANVCGNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2[C@@H]2S[C@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-NDKRRWIDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2[C@@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-DITALETJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: BVBKKSBNHAKHEX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 646.9, ALogP 5.29, HBA 6, HBD 1, PSA 79.44, QED 0.44
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1
InChIKey: PNVDQUIIGWMJEX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 632.88, ALogP 4.95, HBA 6, HBD 2, PSA 88.23, QED 0.45
Compound (SMILES): CN1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: JCRAXGYBNYHQTK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CN1CCN(c2cc(F)ccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: JQVJIZRMTCKEHP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(F)cc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: URWOBHXKJKTXDM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CN1CCN(c2cccc(F)c2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: HRPFCELYJVARIK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CCN1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: SKOJQVCTPDDCCR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 678.92, ALogP 5.82, HBA 6, HBD 1, PSA 79.44, QED 0.38
Compound (SMILES): CC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: AVNPYHOCFYSARF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 692.95, ALogP 6.21, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
InChIKey: CWVIRPPISINNPT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 706.97, ALogP 6.6, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: MOSIJYALUGKDKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.83, ALogP 4.81, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1F)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: ADRLYNCWOAOXPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 345.38, ALogP 4.3, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: OSGCZBSBEOQWOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 395.38, ALogP 5.18, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: CEWVABUVRQMIND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.83, ALogP 4.81, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: AIFHFYUGIKYJLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 991 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1F)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: KHDOVXNOBASBKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 346.37, ALogP 3.69, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2Cl)nc2c(-c3ccccc3)cccc21
InChIKey: VUYGWOYLRBYPBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CCn1c(C(=O)NCc2cccc(Cl)c2)nc2c(-c3ccccc3)cccc21
InChIKey: XZXZGCFBSYLNCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2F)nc2c(-c3ccccc3)cccc21
InChIKey: VAPZIQDPWFCPGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.43, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CCn1c(C(=O)NCc2ccc(C#N)cc2)nc2c(-c3ccccc3)cccc21
InChIKey: BQKOUFSWNAVYGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.45, ALogP 4.52, HBA 4, HBD 1, PSA 70.71, QED 0.55
Compound (SMILES): CCn1c(C(=O)NCc2cncnc2)nc2c(-c3ccccc3)cccc21
InChIKey: BYCRVQPVYCMIPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.42, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: NEUITGIOLHCFLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.48, ALogP 4.93, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): O=C(NCC(O)CO)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: UPRVSARQEYFBEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 311.34, ALogP 1.31, HBA 4, HBD 4, PSA 98.24, QED 0.57
Compound (SMILES): CC(C)(C)CNC(=O)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: HXLLYBHKLYVSHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 307.4, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: SQCINBHTKQDVOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 349.43, ALogP 3.51, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: PNFMPRQJWUBQQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.46, ALogP 3.9, HBA 3, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): O=C(NC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: SKJFRPOEZSVSCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.43, ALogP 3.65, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCn1c(C(=O)NCC(C)(C)C)nc2c(-c3ccccc3)cccc21
InChIKey: XWPZSGIMVXVXID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 335.45, ALogP 4.5, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCn1c(C(=O)NCC2(CO)CCCC2)nc2c(-c3ccccc3)cccc21
InChIKey: NLCGCOGDJHLNFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.49, ALogP 4.01, HBA 4, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F
InChIKey: WSLLFUZFPYVTFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 445.49, ALogP 4.94, HBA 4, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): CC(C)(C)CNC(=O)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F
InChIKey: HLOVGDMRKWKAMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.42, ALogP 5.04, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F
InChIKey: JXFLIWOJWBXXDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 431.46, ALogP 4.55, HBA 4, HBD 2, PSA 67.15, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(C(O)c2cccnc2)c2ccccn12
InChIKey: INBYZTBXXIUGMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.5, ALogP 3.51, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: VESIZEHRTSYJCR-MOGJOVFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 445.97, ALogP 0.45, HBA 6, HBD 3, PSA 129.8, QED 0.6
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: QXKRAIWKLDYDPG-MOGJOVFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.97, ALogP 1.77, HBA 5, HBD 3, PSA 95.66, QED 0.68
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: ORGCLDPWGSBROP-MOGJOVFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.9, ALogP 1.05, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
InChIKey: DBDZCBIKQYMAAM-QJHJCNPRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.95, ALogP 0.96, HBA 5, HBD 3, PSA 98.9, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PDBOBCQOPOZLQD-MOGJOVFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.92, ALogP 0.62, HBA 5, HBD 4, PSA 107.69, QED 0.58
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PKTDEQPNXIJLLT-QJHJCNPRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.93, ALogP 2.2, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: KAIIRVGDODTOSQ-MOGJOVFKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.9, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: IIOKXFGXIAREAT-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: HZWXXLBIQQTMLD-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): Cc1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: SFDFAGAZXPXDDZ-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 350.46, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: WNMPCTBMTFHJNC-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.46, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: VWNSXALPPPGQJH-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.46, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: RHKQMEJHVDMXBB-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 404.43, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIKey: MBKVBMZIKBANGV-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.43, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: QEGWVLIYGKYYLC-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 404.43, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: QFZSYODICSAJRA-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 366.46, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: SZZZSEFVEXYPNO-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 366.46, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: OAXPMVRHIGWDJP-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 366.46, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2-c2ccccc2)CC1
InChIKey: JXZJRPROLYXOJQ-RPBOFIJWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 412.53, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(-c3ccccc3)c2)CC1
InChIKey: PMKHFAXZSOGNAS-FTJBHMTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 412.53, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3ccccc3)cc2)CC1
InChIKey: UOYCWQZNXUQGJP-FTJBHMTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.53, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1OC1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: LWJLLNWIYPFNKJ-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)c1cccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: HMAXYDGCESYYAY-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: RMDLWEQKSRAHQE-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.44, ALogP 3.49, HBA 3, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: WUGMQEQDVAWHIG-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.47, ALogP 3.42, HBA 3, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1
InChIKey: YPXHRVREWGTCMZ-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 404.47, ALogP 2.98, HBA 5, HBD 2, PSA 96.03, QED 0.68
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: VYIHTZCGBYAQRV-MJGOQNOKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.89, ALogP 4.15, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: ZLXWJSDMTQSYFT-QUCCMNQESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.92, ALogP 4.08, HBA 3, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2)CC1
InChIKey: SAKQSHLUPVUJDT-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.44, ALogP 3.8, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccn2)CC1
InChIKey: DLKMRKXWNNOOQN-MSOLQXFVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 337.42, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccnc2)CC1
InChIKey: FZJHINRTURDHLS-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.42, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccncc2)CC1
InChIKey: SMTNPXAWRZTFQE-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 337.42, ALogP 3.19, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ncccn2)CC1
InChIKey: NYYOUJRVKSVQEF-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.41, ALogP 2.59, HBA 4, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cnccn2)CC1
InChIKey: ZXWMERXCJLAWGS-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.41, ALogP 2.59, HBA 4, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: WOVTZPLNPZVRAZ-FTJBHMTQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.56, ALogP 5.52, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: WBQQANWTXAHQPL-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.86