lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1
InChIKey: ZNPSDGQOVMWWIJ-XDHOZWIPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.34, ALogP 1.58, HBA 5, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@@H](c2ccccc2)O1
InChIKey: WIBGNIZQIHHGDX-IJWZMBIRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 568.63, ALogP 4.31, HBA 7, HBD 3, PSA 137.4, QED 0.13
Compound (SMILES): O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@H](c2ccccc2)O1
InChIKey: WIBGNIZQIHHGDX-WELKDMSESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.63, ALogP 4.31, HBA 7, HBD 3, PSA 137.4, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: HKCAJOSBLPUPKD-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 644.82, ALogP 5.52, HBA 6, HBD 0, PSA 51.16, QED 0.19
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(C3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(C4CCCCC4)cc3)c2)c1
InChIKey: ZFSBWZMGISOEOY-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.75, ALogP 8.12, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): [Br-].[Br-].c1ccc(-c2cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(-c6ccccc6)cc5)c4)c3)cc2)cc1
InChIKey: KLDZZBDIKJDTON-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.65, ALogP 7.36, HBA 0, HBD 0, PSA 7.76, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)c4)c3)cc1)CC2.[Br-].[Br-]
InChIKey: NJSIHEGFDNQBJN-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 720.91, ALogP 7.19, HBA 6, HBD 0, PSA 51.16, QED 0.13
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCc7ccccc7C6)cc5)cc4)cc3)cc1)C2
InChIKey: KZEQNMHTQHCQSR-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 600.81, ALogP 7.15, HBA 2, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: YYBHVAGVGMJLKZ-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 720.91, ALogP 7.19, HBA 6, HBD 0, PSA 51.16, QED 0.13
Compound (SMILES): CN(c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5cc(Cl)cc(Cl)c5)cc4)cc3)cc2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: VBMYMLQHEQZZON-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 686.51, ALogP 10.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1Cc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: LTIRDMTYCMHEFP-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.7, ALogP 5.15, HBA 2, HBD 0, PSA 14.24, QED 0.32
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1Cc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIKey: TXDMETHUDXBBGH-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.75, ALogP 5.93, HBA 2, HBD 0, PSA 14.24, QED 0.27
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCOCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCOCC3)cc2)cc1
InChIKey: CVFVSJIJTYNUST-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 536.72, ALogP 3.82, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: XRTRTZVDVGIJJF-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.75, ALogP 5.73, HBA 2, HBD 0, PSA 14.24, QED 0.25
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIKey: KDWYYZWMDLUFFY-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 546.8, ALogP 6.51, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIKey: VTPUALFRZXHSNU-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 574.86, ALogP 7.29, HBA 2, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YLHINOUDZGYMNO-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 480.7, ALogP 5.06, HBA 2, HBD 0, PSA 14.24, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCCCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: PIIWXNWXSUZNFS-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.78, ALogP 6.12, HBA 2, HBD 0, PSA 14.24, QED 0.17
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(NC3CCCCC3)cc2)ccc1CCCCc1ccc(C[n+]2ccc(NC3CCCCC3)cc2)cc1
InChIKey: QWDJVRALAPXWAS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 588.88, ALogP 8.41, HBA 2, HBD 2, PSA 31.82, QED 0.12
Compound (SMILES): C(=C/c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1)\c1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1.[Br-].[Br-]
InChIKey: RQTRSNJNHQEUIH-MIIBGCIDSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 530.76, ALogP 6.51, HBA 2, HBD 0, PSA 14.24, QED 0.19
Compound (SMILES): [Br-].[Br-].c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1
InChIKey: BRACFVJODBYDLR-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.63, ALogP 5.61, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): OC1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2.[Br-].[Br-]
InChIKey: SLEPOKXRYKGFIV-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.68, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): OC1C[N+]2(Cc3ccc(/C=C/c4ccc(C[N+]56CCC(CC5)C(O)C6)cc4)cc3)CCC1CC2.[Br-].[Br-]
InChIKey: WYXMJYZRPUAPAI-SEPHDYHBSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 460.66, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CN(c1cc[n+](Cc2cc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)c2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-].[Br-]
InChIKey: MPRWCKXAVYVDIK-UHFFFAOYSA-K
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 876.57, ALogP 11.92, HBA 3, HBD 0, PSA 21.36, QED 0.11
Compound (SMILES): Cc1c2c(C)c3c(C)c1C[n+]1ccc(cc1)NCc1cc(cc(c1)CNc1cc[n+](cc1)C3)CNc1cc[n+](cc1)C2.[Br-].[Br-].[Br-]
InChIKey: VKIXLKPXXFMGFG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.75, ALogP 5.08, HBA 3, HBD 3, PSA 47.73, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 536.72, ALogP 4.93, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: GONPDXMFVDCRNT-UHFFFAOYSA-M
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 239.34, ALogP 2.62, HBA 1, HBD 0, PSA 7.12, QED 0.75
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2cccc(C(F)(F)F)c2)c1
InChIKey: LAPAHPFWGCGISY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 assessed as p-nitrophenol release after 1 hr
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 533.16, ALogP 7.9, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccccc2C(F)(F)F)c1
InChIKey: HEXSXNADVYOQGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 assessed as p-nitrophenol release after 1 hr
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.16, ALogP 7.9, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H](c2nc(-c3ccccn3)no2)C1
InChIKey: WLKJRCMNWNONOP-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.64, HBA 5, HBD 0, PSA 72.12, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: JDYKHTCWXLKMDP-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.38, ALogP 3.73, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)C3CC3)n2)c1
InChIKey: WWHUAHHBOXKYNY-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 311.38, ALogP 3.51, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12
InChIKey: YUYZFCWSIMWYED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.46, ALogP 3.69, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: NXKIEGSMAYENNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.46, ALogP 2.5, HBA 11, HBD 1, PSA 135.59, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: GSXIAHZRTUTOPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 433.43, ALogP 2.41, HBA 10, HBD 2, PSA 146.59, QED 0.38
Compound (SMILES): NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: OLHYFYRMZTYSBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 475.51, ALogP 1.4, HBA 11, HBD 3, PSA 164.41, QED 0.27
Compound (SMILES): NCCNCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: FVDKKXZJHQXIAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma scintillation counting
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.58, ALogP 0.99, HBA 12, HBD 4, PSA 176.44, QED 0.16
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: PWTOTAUVEIEQAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human A2A adenosine receptor expressed in HEK293 cells after 1 hr by fluorescence polarization assay
Measurement: Kd = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 991.98, ALogP 3.65, HBA 19, HBD 8, PSA 376.54, QED 0.03
Compound (SMILES): C#CCCCCC(=O)NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: JRZQBZNLNNVCDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 583.65, ALogP 2.75, HBA 11, HBD 3, PSA 167.49, QED 0.12
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNC(=O)CCCCc3cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c2nc(-c3ccco3)nn12
InChIKey: VBXNKQUDWVBLCP-PZAUNDBVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1184.44
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Non-competitive inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB assessed as production of p-nitrophenol from pNPP substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)c3cccc1c23
InChIKey: HTSUWUDWBPZBQC-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 418.47, ALogP 4.83, HBA 4, HBD 2, PSA 88.41, QED 0.5
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3cc(Cl)c(O)c4ccccc34)c3cccc1c23
InChIKey: PWVPVPJXCKMXDA-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.87, ALogP 4.72, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: KJUKTENZPXBOCV-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 520.61, ALogP 6.39, HBA 6, HBD 2, PSA 114.71, QED 0.18
Compound (SMILES): CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIKey: FSOJSJQQEWLMJY-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.55, ALogP 5.61, HBA 6, HBD 2, PSA 114.71, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CC(NC(=O)C(=O)NCCc1c[nH]c2ccccc12)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QVPQOJFJSHPFCK-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 533.67, ALogP 4.1, HBA 5, HBD 3, PSA 80.47, QED 0.3
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)NC(C)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AQVOLMMRADKDIA-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 510.64, ALogP 3.58, HBA 6, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CC(NC(=O)C(=O)NCc1ccc2c(c1)OCO2)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: GCRZWEPCVNKKLG-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 506.63, ALogP 3.16, HBA 7, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): Oc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: WORNGLHQKRZDIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CCN1c1cccc(O)c1
InChIKey: KTVXOUHJOOZWFP-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.54, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C
InChIKey: HBGQOZREDFTVBJ-CHGHPAACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 724, ALogP 7.17, HBA 7, HBD 6, PSA 125.29, QED 0.05
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C
InChIKey: DNVDKAWXAWHRBJ-HIJQYJRJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.276 nM (pChEMBL 9.5600004196167)
Descriptors: MW 787.08, ALogP 7.05, HBA 8, HBD 6, PSA 151.23, QED 0.04
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C
InChIKey: LKCQOFXWGIJPPL-KPNPWFHDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.397 nM (pChEMBL 9.399999618530273)
Descriptors: MW 695.95, ALogP 6.99, HBA 7, HBD 6, PSA 125.29, QED 0.06
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: VVMPRKZQODSJGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2Br)cc1
InChIKey: CXZKGBUZPTVWRP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Br)c2)cc1
InChIKey: PRPRITPGWICLOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): N#Cc1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: YKKZNRIWXKPTPW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.31, ALogP 3.15, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIKey: XCCATJLYGSTPJJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.31, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: CRICRAIMRZEPOA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.3, ALogP 4.3, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(-c3ccccc3)c2)cc1
InChIKey: QGGAXEHCBJKZTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2-c2ccccc2)cc1
InChIKey: YNVBEJVIOVQHTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIKey: NZHNIGYHUYTHPF-ZUKKLESISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 583.8, ALogP 4.98, HBA 7, HBD 5, PSA 122.13, QED 0.13
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)CCCCCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIKey: BVIPNQBYJXNDMC-HIJQYJRJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 781.12, ALogP 7.99, HBA 8, HBD 6, PSA 151.23, QED 0.03
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1O)C(C)C
InChIKey: AFTLTCTXIJHBOV-RZLWBAEQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.634 nM (pChEMBL 9.199999809265137)
Descriptors: MW 732, ALogP 7.38, HBA 8, HBD 5, PSA 131.36, QED 0.04
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)ccc1O)C(C)C
InChIKey: BBKNEJRUSCLTOC-GTZDIBSYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.765 nM (pChEMBL 9.119999885559082)
Descriptors: MW 668.92, ALogP 7.5, HBA 7, HBD 5, PSA 105.42, QED 0.06
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(O)c3)cc2)ccc1O)C(C)C
InChIKey: DORKQDJVMZQKPG-ABJZOGFOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 654.89, ALogP 7.71, HBA 7, HBD 5, PSA 105.42, QED 0.05
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
InChIKey: QFWQOMWVGRRQSE-VQOCUYOESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 712.01, ALogP 7.33, HBA 8, HBD 5, PSA 131.36, QED 0.05
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C
InChIKey: TZASHOBYSUICIA-WGYIJZORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.305 nM (pChEMBL 9.520000457763672)
Descriptors: MW 705.94, ALogP 7.85, HBA 7, HBD 5, PSA 118.05, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: OBHZOKPGFQXCPV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 3.03, HBA 9, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): CCN(CC1CCN(C(=O)OC(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F
InChIKey: UTVCYBZANZGTEJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.62, ALogP 3.44, HBA 9, HBD 0, PSA 110.52, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Sc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: TVVRUELYQUKMOC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 489.62, ALogP 3.71, HBA 9, HBD 0, PSA 107.28, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Sc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: KRCCTTRJUJRZKA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 507.61, ALogP 3.85, HBA 9, HBD 0, PSA 107.28, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([S+]([O-])c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: XGFMCNHAXDSQDV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.62, ALogP 2.73, HBA 9, HBD 0, PSA 130.34, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: NCSITIFSUWIJJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 2.39, HBA 10, HBD 0, PSA 141.42, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: LHOCQFBRTUAECJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.58, ALogP 3.41, HBA 8, HBD 0, PSA 107.28, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: DUQSZAYMEFJTSL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.57, ALogP 3.55, HBA 8, HBD 0, PSA 107.28, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIKey: AHNQYAZOPGIERI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.58, ALogP 3.31, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c2nnn3-c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: RNXQXVJILIUHTG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.54, ALogP 2.39, HBA 10, HBD 0, PSA 129.4, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)noc23)CC1
InChIKey: JYRWUSXRTGACLY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.54, ALogP 3.47, HBA 9, HBD 0, PSA 124.72, QED 0.56
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)noc23)CC1
InChIKey: HUDHXIUFUNEPFV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.51, ALogP 3.08, HBA 9, HBD 0, PSA 124.72, QED 0.56
Compound (SMILES): Oc1ccccc1CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1
InChIKey: JCWIMJQNQNXQKG-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): Oc1cccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIKey: BEKVGRWNHHPELI-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccs3)CO2)cc1
InChIKey: VWWCNBBOUNLRTM-UNMCSNQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 363.53, ALogP 5.22, HBA 3, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccco3)CO2)cc1
InChIKey: ZUUZPMCHOBITNT-UNMCSNQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 347.46, ALogP 4.75, HBA 3, HBD 1, PSA 34.4, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc[nH]3)CO2)cc1
InChIKey: AAUNKYISVHFCCQ-VXKWHMMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.47, ALogP 4.48, HBA 2, HBD 2, PSA 37.05, QED 0.69
Compound (SMILES): COc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IVJJWTNIJPGFIV-ZCYQVOJMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.52, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1
InChIKey: RESPJLCKLFXXCY-SDHOMARFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.52, ALogP 4.69, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1
InChIKey: RESPJLCKLFXXCY-GVAUOCQISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.52, ALogP 4.69, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccc(F)cc1
InChIKey: XZCVSAPFDLKDPA-SDHOMARFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.51, ALogP 4.83, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccc(F)cc1
InChIKey: XZCVSAPFDLKDPA-GVAUOCQISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.51, ALogP 4.83, HBA 3, HBD 2, PSA 41.49, QED 0.59
Compound (SMILES): COc1cccc([C@@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIKey: CYXMIZFRSKEIMP-RNXOBYDBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.55, ALogP 4.7, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): COc1cccc([C@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIKey: CYXMIZFRSKEIMP-DMDYGQEQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.55, ALogP 4.7, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccccn3)CO2)cc1
InChIKey: HBMSACOGKHEUHN-GOTSBHOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.49, ALogP 4.55, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccnc3)CO2)cc1
InChIKey: VXBABFFANNWQMK-GOTSBHOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.49, ALogP 4.55, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccncc3)CO2)cc1
InChIKey: KGHAHWPNNYYHEX-GOTSBHOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.49, ALogP 4.55, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccc4ccccc34)CO2)cc1
InChIKey: SKJSLEZNZRJKOD-XCZPVHLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.56, ALogP 6.31, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 20370 nM (pChEMBL 4.690000057220459)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CC(C)[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: ZLNJDCUVNHTGKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.56, ALogP 5.54, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) by beta-galactosidase enzyme complementation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S@@+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-AREMUKBSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HLSURCXVAOWAFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.4, ALogP 3.96, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: CHQVABOBZWQZHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.49, ALogP 4.34, HBA 4, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): C[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: CHQVABOBZWQZHI-JGCGQSQUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.49, ALogP 4.34, HBA 4, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): C[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: CHQVABOBZWQZHI-YTTGMZPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.49, ALogP 4.34, HBA 4, HBD 2, PSA 93.73, QED 0.43