lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1)C(=O)O
InChIKey: XILIMABFMQTKBZ-CQSZACIVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 388.33, ALogP 1.37, HBA 6, HBD 3, PSA 156.07, QED 0.35
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(N5CCN(C)CC5)c4o3)cc2)CC1
InChIKey: CKBARMWSFIJZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 521.59, ALogP 2.99, HBA 7, HBD 1, PSA 89.34, QED 0.55
Compound (SMILES): COc1cc2c(c(N3CCN(C)CC3)c1)O[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CC2
InChIKey: SKOWCFJEXPLGNE-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.58, ALogP 2.62, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
InChIKey: RVLKZQZKANYURC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 548.65, ALogP 3.79, HBA 9, HBD 2, PSA 126.74, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1
InChIKey: CEPZLSYRIXXARR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 562.68, ALogP 4.18, HBA 9, HBD 2, PSA 126.74, QED 0.48
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C)c3n2)cc1
InChIKey: APYPCVRCUBVUDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.71
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21
InChIKey: DPFONBIFXAOZIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 407.48, ALogP 2.63, HBA 7, HBD 2, PSA 97.2, QED 0.69
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: APKFSUQCCBBTOX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 515.65, ALogP 4.77, HBA 5, HBD 1, PSA 74.87, QED 0.48
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: YJWHMYDMXXRPCY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.64, ALogP 4.91, HBA 5, HBD 1, PSA 74.87, QED 0.46
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: CCNIWPQOOWKWHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 545.68, ALogP 5, HBA 6, HBD 1, PSA 84.1, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc(SCCC(N)=O)nc1N
InChIKey: OIYBXSPRDXXTCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 0.2, HBA 7, HBD 2, PSA 121.19, QED 0.43
Compound (SMILES): Cc1cc2oc(N)c(C=O)c(=O)c2cc1C
InChIKey: VHPOBVWIUYMENY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.22, ALogP 1.8, HBA 4, HBD 1, PSA 73.3, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(C)c1
InChIKey: QUSONZYQMLNVOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.52, ALogP 4.73, HBA 7, HBD 1, PSA 103.56, QED 0.49
Compound (SMILES): N#CC1=C(NC(=O)CSc2ncc(C#N)c(N)n2)SC2CCCCC12
InChIKey: UCRYJTLNUSLUAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 372.48, ALogP 2.18, HBA 8, HBD 2, PSA 128.48, QED 0.61
Compound (SMILES): Nc1nc(SCCCCC(=O)O)c2nc[nH]c2n1
InChIKey: LOXUTBOKPUIWMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.28, HBA 6, HBD 3, PSA 117.78, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CCCCC2)cc1
InChIKey: XRFNGTPQLMHMKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 553.69, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CCCCC2)cc1
InChIKey: LJEKTDPOLMVDTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.68, ALogP 4.62, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: LOLCALFUQXGZTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.73, ALogP 5.62, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DVKVDTQSWBEYCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 535.75, ALogP 5.63, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nc(C)no2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: MIKVCFHYARWRHD-UCFFOFKASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.34, ALogP 4.53, HBA 7, HBD 1, PSA 89.08, QED 0.62
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nnn[nH]2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: YUPMSPVJMXWUAW-MBIQTGHCSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.31, ALogP 3.36, HBA 7, HBD 2, PSA 104.62, QED 0.64
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: OWNVOXWEINTRSK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.32, ALogP 3.49, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): O=C(Cc1nnc(-c2cc(F)cc(F)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: ZIANXZMKTHQKOQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.41, ALogP 2.46, HBA 7, HBD 1, PSA 109.91, QED 0.52
Compound (SMILES): Cc1cc(C)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1
InChIKey: QTWAIWABHFQGQO-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.48, ALogP 2.8, HBA 7, HBD 1, PSA 109.91, QED 0.53
Compound (SMILES): O=C(Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HHKXNZZJLVBMFM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.42, ALogP 4.22, HBA 7, HBD 1, PSA 109.91, QED 0.39
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: KGPLYSLVOHVABX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.67, ALogP 5.89, HBA 3, HBD 0, PSA 46.34, QED 0.56
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: UQIKGPPHZWGRHJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.22, ALogP 5.37, HBA 3, HBD 0, PSA 46.34, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: LUMMVNQEASWIRN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.2, ALogP 5.21, HBA 3, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1ccc(Cl)cc1
InChIKey: BIUINJZWFBORCW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 375.26, ALogP 5.62, HBA 3, HBD 0, PSA 46.34, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(c1ccc(Cl)cc1)C(C)C
InChIKey: YOCAGTLYKJSATJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.28, ALogP 6.01, HBA 3, HBD 0, PSA 46.34, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1
InChIKey: HUQKUJNSVHEHIH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Cc1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: AHWLKLHCHKGPAS-BQYQJAHWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.44, ALogP 2.87, HBA 6, HBD 2, PSA 94.22, QED 0.51
Compound (SMILES): C=CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIKey: JHLYNYOFTITACS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.34, ALogP 1.35, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: SSRDUXSVIZJVGA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.49, ALogP 4.71, HBA 7, HBD 0, PSA 94.38, QED 0.37
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: NBDVCGACKSTXRD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.46, ALogP 5.72, HBA 6, HBD 0, PSA 85.15, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: SKBPJYZOLUWFRB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.35, ALogP 6.01, HBA 6, HBD 0, PSA 85.15, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1
InChIKey: YIHPFOJBRPDMES-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 586.53, ALogP 4.43, HBA 7, HBD 3, PSA 142.6, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c(F)c1
InChIKey: QRYMLCSUZBXJMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 589.57, ALogP 3.93, HBA 7, HBD 3, PSA 136.18, QED 0.27
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CC(Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIKey: JKCHAENVNKVZKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 530.48, ALogP 5.95, HBA 7, HBD 2, PSA 94.6, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)CC(Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIKey: QZFNZRUAGFFIGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.49, ALogP 6.56, HBA 6, HBD 2, PSA 81.71, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(CC(=O)Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIKey: VVCJSJLTDUKFKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.49, ALogP 6.56, HBA 6, HBD 2, PSA 81.71, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: GWEZFNZYNZYCHM-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 447.69, ALogP 6.92, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: BHGZOVXPACYZLI-SYHAXYEDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Dixon plot
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 261.23, ALogP -3.26, HBA 9, HBD 5, PSA 141.09, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(C)c2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c12
InChIKey: VUHQMJMGDDIHTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.53, ALogP 3.93, HBA 5, HBD 3, PSA 103.11, QED 0.43
Compound (SMILES): COC1(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(-c5c(C)nn(C)c5C)c4o3)cn2)CCOCC1
InChIKey: NWXMOGAAGJJIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 506.53, ALogP 4.25, HBA 8, HBD 1, PSA 108.48, QED 0.43
Compound (SMILES): COC1(c2ccc(NC(=O)C3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1
InChIKey: MKTSLYJQUBOCAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 494.57, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.57
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIKey: YXKHZYNSINIHQT-FZNWDQQTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 571.62, ALogP 6.42, HBA 7, HBD 1, PSA 81.93, QED 0.15
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C(C)C)c3n2)cc1
InChIKey: QAQUVBOSSUCOMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 421.51, ALogP 3.19, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCO)c3n2)cc1
InChIKey: JLRPIYJFNRMCDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.48, ALogP 1.6, HBA 8, HBD 3, PSA 117.43, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCN(C)C)c3n2)cc1
InChIKey: YXXWYUPQBRBNLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.55, ALogP 2.17, HBA 8, HBD 2, PSA 100.44, QED 0.59
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: OGQZOXPQWNPAQU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 529.68, ALogP 5.76, HBA 5, HBD 1, PSA 74.87, QED 0.39
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: BBBPFAWGCISJTD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 489.62, ALogP 4.83, HBA 5, HBD 1, PSA 74.87, QED 0.48
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: JRXCTWLCXFMYNA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.65, ALogP 5.37, HBA 5, HBD 1, PSA 74.87, QED 0.43
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)[nH]c1=O
InChIKey: JRMHQGRJULEQDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.35, ALogP 0.55, HBA 8, HBD 2, PSA 137.14, QED 0.51
Compound (SMILES): Nc1c(Nc2ccccc2C(=O)O)c2ccccc2oc1=O
InChIKey: FHRZHXVWEHCNLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 2.82, HBA 5, HBD 3, PSA 105.56, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CCCCC1
InChIKey: QZDVKRCKJBDEKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 573.73, ALogP 6.64, HBA 4, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIKey: LSGJWSJZDUYGNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.72, ALogP 5.76, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: POKYWZWHSFVCNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506.72, ALogP 5.02, HBA 5, HBD 0, PSA 56.75, QED 0.41
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: MQXWFRZMYXNNRF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.37, ALogP 5.84, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LADJRPDOKVCQCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.36, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CC1=C(C(=O)N2CCC(c3ccc(F)cc3)C2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: ORAALNHONWWEKB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.36, ALogP 5.63, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1
InChIKey: IJXGDVQIPBWIAL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.48, ALogP 2.2, HBA 9, HBD 1, PSA 128.37, QED 0.46
Compound (SMILES): O=C(Cc1nnc(-c2cc(F)cc(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: DXZHTYOMWAVULB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.87, ALogP 2.97, HBA 7, HBD 1, PSA 109.91, QED 0.51
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(Br)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: XXDBKTGROVJHHD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 517.77, ALogP 3.6, HBA 7, HBD 1, PSA 109.91, QED 0.44
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(C(F)(F)F)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FOVKBOIZMSFBTO-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.87, ALogP 3.85, HBA 7, HBD 1, PSA 109.91, QED 0.45
Compound (SMILES): CCCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1ccc(Cl)cc1
InChIKey: BCNRQVSNUFUWEF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.28, ALogP 6.01, HBA 3, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(c1ccc(Cl)cc1)C1CC1
InChIKey: LQZPUMYRRURNAJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.27, ALogP 5.77, HBA 3, HBD 0, PSA 46.34, QED 0.57
Compound (SMILES): CN(C(=O)c1conc1-c1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: BGKSZURFTXDSNL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.2, ALogP 4.93, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): CCc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: MRHVWTRKXAGDTN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.26, ALogP 5.49, HBA 3, HBD 0, PSA 46.34, QED 0.61
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: SSJMSQSUZSSLPS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.28, ALogP 6.05, HBA 3, HBD 0, PSA 46.34, QED 0.55
Compound (SMILES): Cc1c(N2CCN(C(=O)CCl)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: KYDUPNJDFRGPFD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.77, ALogP 1.4, HBA 6, HBD 2, PSA 94.22, QED 0.63
Compound (SMILES): Cc1c(N2CCN(C(=O)c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: DBBHQQBNEWROEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.4, ALogP 2.48, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): Cc1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: KGBWAZGRDVHLOV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.46, ALogP 2.02, HBA 7, HBD 2, PSA 111.29, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(C)c4c(O)cc(O)cc4oc3=O)CC2)cc1
InChIKey: QQSHQPIBVBEPGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 473.51, ALogP 1.98, HBA 8, HBD 3, PSA 140.39, QED 0.49
Compound (SMILES): Cc1c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: KKICCNGMCBHQEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 437.5, ALogP 3.99, HBA 6, HBD 3, PSA 106.25, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)s3)c2)c(F)c1
InChIKey: SOMOZKYUYBKOLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 602.59, ALogP 5.45, HBA 9, HBD 2, PSA 132.86, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)[nH]3)c2)c(F)c1
InChIKey: LTKOHQXJXXVPDR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 585.54, ALogP 4.72, HBA 8, HBD 3, PSA 148.65, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIKey: LOIQROHBNJYIKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 594.58, ALogP 4.24, HBA 7, HBD 2, PSA 133.81, QED 0.31
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIKey: IBHNCZUUOXCFBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.54, ALogP 3.42, HBA 8, HBD 2, PSA 120.73, QED 0.33
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIKey: XTWWNKNLOIVLSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 573.58, ALogP 4.9, HBA 6, HBD 2, PSA 102.91, QED 0.3
Compound (SMILES): O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2CN2CC[C@@H](O)C2)cc1
InChIKey: YBWAYLVOTDFQQI-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 615.62, ALogP 4.41, HBA 7, HBD 3, PSA 123.14, QED 0.26
Compound (SMILES): O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2CN2CCCC2)cc1
InChIKey: QNPOXJFBWDKXGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 599.62, ALogP 5.44, HBA 6, HBD 2, PSA 102.91, QED 0.27
Compound (SMILES): Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIKey: DBOPERRYUICVTA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 545.65, ALogP 4.72, HBA 6, HBD 2, PSA 102.91, QED 0.32
Compound (SMILES): NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIKey: BDKLFZCQLLSCKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 574.64, ALogP 3.52, HBA 7, HBD 3, PSA 146, QED 0.27
Compound (SMILES): O=C(CC(Nc1ccc(F)cc1)C(F)(F)F)Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1
InChIKey: VWIAQZUSHSKEEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 550.49, ALogP 5.55, HBA 6, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): O=C(CC(Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1)C(F)(F)F)Nc1ccccc1
InChIKey: YKCBBFUAFHUPJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.5, ALogP 5.41, HBA 6, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BQMXQDYTYFMQSE-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Dixon plot
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 357.37, ALogP 0.07, HBA 8, HBD 4, PSA 120.86, QED 0.52
Compound (SMILES): CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIKey: NEHUYZJMIALMLY-WNWQKLGWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 543.57, ALogP 5.64, HBA 7, HBD 1, PSA 81.93, QED 0.19
Compound (SMILES): CC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIKey: ATLHAHUALOPSKJ-GPZGZDFJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 529.54, ALogP 5.25, HBA 7, HBD 1, PSA 81.93, QED 0.22
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CC2)nn1
InChIKey: AEXBDBARJCAQDQ-FZNWDQQTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 569.6, ALogP 6.18, HBA 7, HBD 1, PSA 81.93, QED 0.15
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(CC(C)C)NCc2ccc3ncccc3c2)nn1
InChIKey: KGNPAFUIDAMTOY-KHTLXAHUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 585.65, ALogP 6.81, HBA 7, HBD 1, PSA 81.93, QED 0.13
Compound (SMILES): CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(CC(C)C)NCc2ccc3ncccc3c2)nn1
InChIKey: BJXIWHVMUJFWQV-IZCXSWDTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 557.59, ALogP 6.03, HBA 7, HBD 1, PSA 81.93, QED 0.17
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1
InChIKey: QNEYCAYMNPOGEH-KHTLXAHUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.63, ALogP 6.57, HBA 7, HBD 1, PSA 81.93, QED 0.14
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1
InChIKey: WRCVEGVPVQBJJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 475.55, ALogP 3.3, HBA 8, HBD 2, PSA 114.27, QED 0.6
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@H](O)CC4)c3n2)cc1
InChIKey: LQBQQAXIISEIGM-RTWGARKQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 477.57, ALogP 3.09, HBA 8, HBD 3, PSA 117.43, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@@H](O)CC4)c3n2)cc1
InChIKey: LQBQQAXIISEIGM-VCWRXUFXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 477.57, ALogP 3.09, HBA 8, HBD 3, PSA 117.43, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@H](OC)CC4)c3n2)cc1
InChIKey: ZDYYEIJLRMPBFE-GOHCJOFJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 491.6, ALogP 3.74, HBA 8, HBD 2, PSA 106.43, QED 0.56
Compound (SMILES): CCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCC
InChIKey: IMAKVWCOCNQBSI-UTINFBMNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins before substrate addition by Ellman's assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 288.3, ALogP 0.01, HBA 6, HBD 2, PSA 95.12, QED 0.76
Compound (SMILES): CCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCCC
InChIKey: FHZOSQQIPPAAMJ-WRWGMCAJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE preincubated for 30 mins before substrate addition by Ellman's assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 316.35, ALogP 0.79, HBA 6, HBD 2, PSA 95.12, QED 0.75
Compound (SMILES): CCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCCCC
InChIKey: KFJGIBINELGQIA-XJFOESAGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE preincubated for 30 mins before substrate addition by Ellman's assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.41, ALogP 1.57, HBA 6, HBD 2, PSA 95.12, QED 0.65
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: ZMUYJZWTONAUSI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.65, ALogP 4.61, HBA 6, HBD 1, PSA 84.1, QED 0.45
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCN(C)CC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: UFOOUSROGOQPAY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.7, ALogP 4.52, HBA 6, HBD 1, PSA 78.11, QED 0.44
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: OSZMMTSKRWQNFY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.64, ALogP 5.22, HBA 5, HBD 1, PSA 74.87, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AGDOTHDBWYNHAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.74, ALogP 5.03, HBA 6, HBD 0, PSA 65.98, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CCCCC1
InChIKey: JDDSTHHDIDUGFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 574.71, ALogP 6.04, HBA 5, HBD 0, PSA 56.75, QED 0.31
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIKey: ZKUHCHZEFSTLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 524.71, ALogP 5.16, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: ADLUNWXXEBRVEK-BUSXIPJBSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.31, ALogP 3.64, HBA 6, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccncc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: MXWZXJYXUPDICA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.36, ALogP 5.24, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2cccnc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: DGDQLDDRXYYINZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.36, ALogP 5.24, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccccn2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: ACEZCEGHKCIGHU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.36, ALogP 5.24, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): COc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1
InChIKey: IMJMPMMGGYIGGF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.9, ALogP 2.84, HBA 8, HBD 1, PSA 119.14, QED 0.48
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(-c3ccccc3)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SACYTCXBWMAVCS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.97, ALogP 4.5, HBA 7, HBD 1, PSA 109.91, QED 0.37
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(N3CCOCC3)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HSINQIBGMUZJGM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 523.98, ALogP 2.67, HBA 9, HBD 1, PSA 122.38, QED 0.42
Compound (SMILES): Cc1cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)cc(N2CCOCC2)c1
InChIKey: UXTZFBTUWGRQNC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.56, ALogP 2.33, HBA 9, HBD 1, PSA 122.38, QED 0.44
Compound (SMILES): O=C(Cc1nnc(-c2cc(-c3ccccc3)cc(N3CCOCC3)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: INHOEZWQAIZCJJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.63, ALogP 3.68, HBA 9, HBD 1, PSA 122.38, QED 0.33