lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: VGWOHIYZOWLCPY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 389.28, ALogP 5.88, HBA 3, HBD 0, PSA 46.34, QED 0.55
Compound (SMILES): CN(C(=O)c1c(-c2ccccc2Cl)noc1C1CC1)c1ccc(Cl)cc1
InChIKey: GTKLSYNDCZPIOK-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 387.27, ALogP 5.8, HBA 3, HBD 0, PSA 46.34, QED 0.57
Compound (SMILES): CCc1onc(-c2ccccc2Cl)c1C(=O)N(CC)c1ccc(Cl)cc1
InChIKey: CDFUXZCJVGNQRP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 389.28, ALogP 5.88, HBA 3, HBD 0, PSA 46.34, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1C(=O)N(c1ccc(Cl)cc1)C(C)C
InChIKey: OGWODQNZIOTTDZ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.34, ALogP 6.83, HBA 3, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2cc(Cl)ccc21
InChIKey: CZTXMHXBVNZMDI-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 373.24, ALogP 5.16, HBA 3, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CCCCCCCNC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIKey: RSUWUITYKDIQHQ-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 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.51, ALogP 3.31, HBA 6, HBD 3, PSA 106.25, QED 0.47
Compound (SMILES): Cc1c(N2CCN(C(=O)Nc3ccccc3Oc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: LMBVYTOLFGLOFG-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.51, ALogP 4.66, HBA 7, HBD 3, PSA 115.48, QED 0.36
Compound (SMILES): Cc1c(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: KSYPZUSWGPINBF-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.41, ALogP 3.77, HBA 7, HBD 3, PSA 115.48, QED 0.49
Compound (SMILES): Cc1c(N2CCN(C(=O)NCc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: QGVMZSKQBYJUMH-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.44, ALogP 2.54, HBA 6, HBD 3, PSA 106.25, QED 0.57
Compound (SMILES): CCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIKey: UEDDLDXXFKYYCG-DJPSUSIJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 480.6, ALogP 6.89, HBA 6, HBD 2, PSA 85.22, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIKey: WFJKRLNKTQSGOK-JRYGYSFXSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 592.82, ALogP 10.01, HBA 6, HBD 2, PSA 85.22, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIKey: AFSHUZFNMVJNKX-LLWMBOQKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 621, ALogP 11.51, HBA 5, HBD 1, PSA 72.83, QED 0.04
Compound (SMILES): CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1
InChIKey: CUHMRZBFKJMSFQ-IZCXSWDTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 555.58, ALogP 5.79, HBA 7, HBD 1, PSA 81.93, QED 0.19
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCC2)nn1
InChIKey: XBQOGPRXCCTYMI-AKWYTYQQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 597.66, ALogP 6.96, HBA 7, HBD 1, PSA 81.93, QED 0.13
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCCC2)nn1
InChIKey: ICQNEYDWZJCYMM-UWPPNVRMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 611.68, ALogP 7.35, HBA 7, HBD 1, PSA 81.93, QED 0.13
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: MOOACFAVSYOZPW-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 599.42, ALogP 7.35, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@@H](OC)CC4)c3n2)cc1
InChIKey: ZDYYEIJLRMPBFE-WHSGIHJSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 491.6, ALogP 3.74, HBA 8, HBD 2, PSA 106.43, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(OC)(OC)CC4)c3n2)cc1
InChIKey: RZERWDKPRCXFKM-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 521.62, ALogP 3.72, HBA 9, HBD 2, PSA 115.66, QED 0.47
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DHXOUOFGQLLAMG-XMTFNYHQSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 474.38, ALogP 2.84, HBA 10, HBD 2, PSA 181.4, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCc1ccccc1
InChIKey: PERBLOUPRPLYHU-IYWMVGAKSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.44, ALogP 2.37, HBA 6, HBD 2, PSA 95.12, QED 0.76
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: BXIRYBMZMOSQOI-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.68, ALogP 5.76, HBA 5, HBD 1, PSA 74.87, QED 0.3
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: AORJBFRKPXUYEX-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 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 543.71, ALogP 6.15, HBA 5, HBD 1, PSA 74.87, QED 0.27
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCN(C)CC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: IDTFOXWTCZBUNZ-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 558.72, ALogP 4.91, HBA 6, HBD 1, PSA 78.11, QED 0.31
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN(C)C)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: QIWSBARWQJTSAO-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 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 489.62, ALogP 4.83, HBA 5, HBD 1, PSA 74.87, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)CC1CCCCC1
InChIKey: RVRLBOIJZVWHOH-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 575.61, ALogP 6.32, HBA 5, HBD 0, PSA 56.75, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: AHYJMKNQHZIKJN-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.65, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: KCKBXDZTJJWHFS-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 481.58, ALogP 4.32, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: IKAPDKMVJPPGFU-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.58, ALogP 3.44, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nnn(C)n2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: MZECQBGMSSOLSW-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.34, ALogP 3.37, HBA 8, HBD 1, PSA 93.76, QED 0.65
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nc(C)c(C)s2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: RWCZQAFLTUJDRA-YMXDCFFPSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.44, ALogP 5.92, HBA 6, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nnc[nH]2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: NDTQGULUSYBIBF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.33, ALogP 3.96, HBA 6, HBD 2, PSA 91.73, QED 0.64
Compound (SMILES): CN1CCN(c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)CC1
InChIKey: ZFDWLELPGOPUJY-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.02, ALogP 2.59, HBA 9, HBD 1, PSA 116.39, QED 0.41
Compound (SMILES): CN1CCC(c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)CC1
InChIKey: HBKQZSNACMAULX-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 536.04, ALogP 3.64, HBA 8, HBD 1, PSA 113.15, QED 0.41
Compound (SMILES): CCN1CCC(c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)CC1
InChIKey: GVCFLEOXNKUSLH-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 550.06, ALogP 4.03, HBA 8, HBD 1, PSA 113.15, QED 0.39
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(C3CCN(CC(F)F)CC3)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: NDKDMCYHUVSCEC-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 586.04, ALogP 4.28, HBA 8, HBD 1, PSA 113.15, QED 0.34
Compound (SMILES): CCc1nnn(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: PAZOLTNDALKORT-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 340.81, ALogP 3.76, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CCc1onc(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: GXMINRJZNGLAOL-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.81, ALogP 4.83, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): O=C1Nc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c3c4c(cc1c23)OCO4
InChIKey: BMZVZDXTSLWMHR-MAEOEUOPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.39, ALogP 0.47, HBA 9, HBD 5, PSA 146.94, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: ZSVRWYQPXDWCBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.77, ALogP 2.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: WTGPVPWURYYDMO-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 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 290.32, ALogP 1.26, HBA 6, HBD 2, PSA 77.15, QED 0.77
Compound (SMILES): CCN1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIKey: JTARAHFTVCXABJ-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 304.35, ALogP 1.65, HBA 6, HBD 2, PSA 77.15, QED 0.82
Compound (SMILES): Cc1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: UTHRZSRZUWELDB-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.39, ALogP 3.86, HBA 6, HBD 2, PSA 77.15, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIKey: CUZYHCASSNUGNA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.85, HBA 7, HBD 2, PSA 86.38, QED 0.67
Compound (SMILES): Cc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIKey: OCJXIELEBZVHMT-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 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 370.38, ALogP 2.98, HBA 6, HBD 2, PSA 77.15, QED 0.68
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BRZWXKGDPAZBLF-ZLSCOBDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as reduction of cortisone to cortisol conversion by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 486.74, ALogP 6.15, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIKey: UYKGLIHNWJZRAE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 >= 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 519.71, ALogP 6.2, HBA 5, HBD 1, PSA 65.78, QED 0.42
Compound (SMILES): O=C(CO)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DIGPTJYOVRRBRM-RHROMQPHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 237.21, ALogP -4.11, HBA 7, HBD 6, PSA 139.48, QED 0.29
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: MOOACFAVSYOZPW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 599.42, ALogP 7.35, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCCO5)c3n2)cc1
InChIKey: QEZCXGHWXXLBFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.63, ALogP 3.86, HBA 9, HBD 2, PSA 115.66, QED 0.52
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: YCAGJYZYGLPLRL-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 533.63, ALogP 3.86, HBA 9, HBD 2, PSA 115.66, QED 0.51
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: LRLKPJBRGFJMKN-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 551.62, ALogP 3.81, HBA 9, HBD 2, PSA 115.66, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2C=CO[C@H]12
InChIKey: UTPHHPSKWGQKDT-AGIUHOORSA-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 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 261.28, ALogP 1.59, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: UJYACQJRWYJEAI-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 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 515.65, ALogP 5.37, HBA 5, HBD 1, PSA 74.87, QED 0.43
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: GFLFHROFABIEBB-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 = 894 nM (pChEMBL 6.050000190734863)
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)c2cccc(OCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: FSWCYNXTZCNFIO-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 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 531.65, ALogP 4.61, HBA 6, HBD 1, PSA 84.1, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZDUPYZMAPCZGJO-NSCGSSGESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: FERXJFSWPAYIGO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.64
Compound (SMILES): Cc1ccccc1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: IPPHWQIXUDIHFZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIKey: TYVAAESJXOVBND-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.58, ALogP 3.21, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIKey: KCQYIQQSKRODHM-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.61, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3OC)CC2)CC2CC2)cc1
InChIKey: MSKOJOSBKMRZIN-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.64, ALogP 3.32, HBA 6, HBD 0, PSA 62.32, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CC2)cc1
InChIKey: WUCMKNBEIOKYLN-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 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511.61, ALogP 4.33, HBA 5, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2n[nH]c(=O)n2C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: TUANSRPAGGBPAR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.35, ALogP 3.26, HBA 7, HBD 2, PSA 100.84, QED 0.61
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nnc(N)s2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: BDYBLGGUAVCWTC-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 476.39, ALogP 4.28, HBA 8, HBD 2, PSA 101.96, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: CEXPFQIYMPKBBS-PBVYKCSPSA-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 458.35, ALogP 5.14, HBA 6, HBD 1, PSA 76.19, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)cn1
InChIKey: OCFXCPWOAGYDSC-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 529.99, ALogP 4.2, HBA 8, HBD 1, PSA 122.8, QED 0.36
Compound (SMILES): Cc1ncc(-c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)n1C
InChIKey: CFQOXXLFJBIIEK-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 532.99, ALogP 3.54, HBA 9, HBD 1, PSA 127.73, QED 0.37
Compound (SMILES): CN(C)CCOc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1
InChIKey: JDRWNKJMHVFDLV-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526, ALogP 2.77, HBA 9, HBD 1, PSA 122.38, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIKey: FVDUVCFSJXSAFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 322.77, ALogP 2.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c(C)c1
InChIKey: LTSAXSNKUAUXFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: LMBYMAOAEYOVJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: ZWVXEDURRJDRFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: BNUDIQUUXSEHCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 376.74, ALogP 3.24, HBA 4, HBD 1, PSA 71.93, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: VNSSLTNDTXIGPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase using poly(rA)/pligo(dT) template
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.74, ALogP 3.12, HBA 5, HBD 1, PSA 81.16, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(c3c(C)c4c(O)cc(O)cc4oc3=O)CC2)c1C
InChIKey: VSBCZFRLXMMGIS-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 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 380.44, ALogP 3.46, HBA 6, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CCC(CC)CN1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIKey: TZJVPFPBBNHJGP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 3.07, HBA 6, HBD 2, PSA 77.15, QED 0.8
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)ccc12
InChIKey: IFTYXVDLCZLOKG-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 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 274.32, ALogP 1.56, HBA 5, HBD 1, PSA 56.92, QED 0.8
Compound (SMILES): Cc1cc(O)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIKey: YOTKRYVSTWYVEX-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.35, ALogP 1.87, HBA 5, HBD 1, PSA 56.92, QED 0.81
Compound (SMILES): Cc1c(N2CCN(C)CC2)c(=O)oc2cc3c(cc12)OCO3
InChIKey: SDUYJBMJRWIZBE-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.33, ALogP 1.58, HBA 6, HBD 0, PSA 55.15, QED 0.75
Compound (SMILES): COc1cc(O)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
InChIKey: FODVAROVBASKGZ-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 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.35, ALogP 1.57, HBA 6, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RQWXHGLRDYGNGZ-BPKREVGBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as reduction of cortisone to cortisol conversion by scintillation counting
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 502.74, ALogP 5.26, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): OC(CN1c2cccc(-c3cccc(F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: IGJUBSQVEFLKIU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.42, ALogP 6.59, HBA 4, HBD 1, PSA 41.93, QED 0.35
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cc(F)cc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: HFLMLMQGYJQWFT-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.41, ALogP 6.73, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: WGVKEMILFKDYRY-UXHICEINSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.4, ALogP 6.87, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: QRLRYADUYDBIBX-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 651.42, ALogP 8.49, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1)NC1CC1
InChIKey: PPTXHISAVZQIPE-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 545.64, ALogP 4, HBA 9, HBD 2, PSA 115.66, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: VBYNNESGSHUXND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 581.68, ALogP 5.36, HBA 9, HBD 2, PSA 115.66, QED 0.32
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: HGTXRLXWYACZEB-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 582.67, ALogP 4.76, HBA 10, HBD 2, PSA 128.55, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1)Nc1cccnc1
InChIKey: QYCBARGBDSITAT-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 582.67, ALogP 4.76, HBA 10, HBD 2, PSA 128.55, QED 0.34
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1F
InChIKey: AIKOOBLSJSJYFJ-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1Cl
InChIKey: OLXYPHMHFCWKSZ-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1Br
InChIKey: WDXKHUWTITUSOU-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1ccccc1/C(=N\NC(N)=S)c1cccc(Br)c1
InChIKey: FKULPCHIWFOJGU-JXAWBTAJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1cccc(F)c1)c1cccc(Br)c1
InChIKey: YAQIEHVEDVVNKL-AQTBWJFISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): CCOC(=O)/C=C1\CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@H]12
InChIKey: LJURXGOLXIHGOS-IXGKHMISSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.37, ALogP 1.57, HBA 6, HBD 1, PSA 83.09, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: ROBGGBFLUNTBTH-IYWMVGAKSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.42, ALogP 2.66, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](CCCc3ccccc3)CO[C@@H]21
InChIKey: SWRJTOICAPMHOL-CIAFKFPVSA-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.47, ALogP 3.72, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: NAYHXMGKHBSSPS-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 = 2870 nM (pChEMBL 5.539999961853027)
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)c2cccc(OCCCN(C)C)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: LBDCZIYLMXUQQK-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 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 503.64, ALogP 5.22, HBA 5, HBD 1, PSA 74.87, QED 0.34
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: TZTZOKQTFAKCOX-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 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 529.68, ALogP 5.76, HBA 5, HBD 1, PSA 74.87, QED 0.3
Compound (SMILES): Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)c1
InChIKey: BGYAOSLJUWGONG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.63
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: LLQJQYIOQUUNMV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): CC(C)c1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: SEVCOLOSQHILBC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.5, ALogP 3.49, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(C)(Cc1ccc(C(C)(C)C)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: IAFVIBPEINGNAY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 5167 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.53, ALogP 3.66, HBA 5, HBD 4, PSA 90.82, QED 0.58
Compound (SMILES): CC(C)(Cc1ccc(-c2ccccc2)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: WXZVWAJZFAHQGG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CC2)cc1
InChIKey: XNQGQGPTDOGIFO-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 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.6, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: MLMHNPCGKOQQQO-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 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 463.65, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RKSWEYYIIAAEAF-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 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 493.67, ALogP 4.46, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CC1
InChIKey: KTNLSECYGZNUNR-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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.64, ALogP 5.47, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)on2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: PPKDRWZVJRZLRU-YMXDCFFPSA-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 458.35, ALogP 5.14, HBA 6, HBD 1, PSA 76.19, QED 0.59
Compound (SMILES): CN(C)CCOc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)o2)c1
InChIKey: NMZFBHXQCNOZOX-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 553.06, ALogP 3.95, HBA 7, HBD 1, PSA 104.04, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CCN(CCCCO[N+](=O)[O-])CC2)cc1
InChIKey: JKFKIPYHBONANC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.5, ALogP 3.46, HBA 8, HBD 0, PSA 107.57, QED 0.3