lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)C)cc1O
InChIKey: FGQSEIIKUROJJS-JKSUJKDBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 286.42, ALogP 5.24, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N4Cc5ccncc5C4)c3)nc2c1
InChIKey: LCCWMVJBFUGUPD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.3
Compound (SMILES): O=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SYSIOUCDPFMVIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 321.77, ALogP 1.92, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): COc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)c1.Cl
InChIKey: OBIRHHLOYOHQCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1OC
InChIKey: QVATYEBFUYGBFC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 354.41, ALogP 4.09, HBA 6, HBD 2, PSA 76.74, QED 0.72
Compound (SMILES): CNC(=O)c1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIKey: KWTIGUCBWQWAAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 6255 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.93, ALogP 3.68, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2CC2)c(C(=O)NC)c1O
InChIKey: JWAGKYUPALWLME-GOEBONIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 341.45, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)=NNC(=O)COc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: USPOVWSTNSBZKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 570.61, ALogP 2.89, HBA 12, HBD 1, PSA 151.43, QED 0.14
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CCERCNNVCGSWLY-YBVCECKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cnc3ccccc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: GIACLQRORTWIRB-QHCPKHFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.35
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C)c1
InChIKey: HOJIAAAIWQKYSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.32, ALogP 1.73, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: BUKOXPGUCJWGKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 491.55, ALogP 1.58, HBA 7, HBD 2, PSA 156.96, QED 0.43
Compound (SMILES): C[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: ZGMKDXQXTMYRAS-JPVKTXQWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.5, ALogP 4.91, HBA 4, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cl.O=C1COc2c(C(O)CNC3CC3)ccc(O)c2N1
InChIKey: PEQIFURKWOQHHX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 264.28, ALogP 0.51, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](O)c1ccccc1
InChIKey: SHKGTKFOIZKKTQ-UMKNAPPCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 expressed in baculovirus infected insect cell using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 538.58, ALogP 4.87, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): O=C(CO)N1CC[C@@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-OAQYLSRUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CNCc1cccc(NCc2ccc(-c3ccc(C(=O)O)c(O)c3)o2)c1
InChIKey: OBNSUPWSKXFRJB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 1 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: IRLOWOFOTVYBRR-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-induced TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by acetate buffer at pH 4.7 addition and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 586.98, ALogP 6.45, HBA 3, HBD 1, PSA 50.44, QED 0.28
Compound (SMILES): Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1C1CCCCC1
InChIKey: NESJQAVIXSEFAI-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.22
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: SRHRLXJWAANTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.37, ALogP 0.52, HBA 5, HBD 3, PSA 127.59, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc(C)c(C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NJVVRZIAIPWNGX-RHDCXTLYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 604.79, ALogP 6.96, HBA 5, HBD 1, PSA 60.03, QED 0.32
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
InChIKey: CMIRYEYYRRGPKG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1-c1cccc2ccccc12
InChIKey: GWNHGXUAHVPJPQ-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.43, ALogP 2.83, HBA 4, HBD 2, PSA 100.54, QED 0.61
Compound (SMILES): C=CCc1cccc(-c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)c1OC(C)=O
InChIKey: LTAKRXMRANYHGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 measured after 5 mins by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 7.37, HBA 3, HBD 1, PSA 54.98, QED 0.18
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1
InChIKey: MKLLTKVTHPSLCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type human A3R expressed in Flp-In-CHO cells assessed as effect on 1-deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide inhibited forskolin-mediated cAMP production incubated for 30 mins by LANCE cAMP assay
Measurement: Kd = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.77, ALogP 3.18, HBA 6, HBD 1, PSA 103.6, QED 0.33
Compound (SMILES): CC1CCc2ccccc2N1c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: VSHRUVTVHBXYMH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.8, ALogP 3.46, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2)C(C)(C)C)cc1
InChIKey: VKNJKIKPYBUZLM-FTMWVPAESA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of 22-NBD-Chol from aster A (unknown origin) by fluorescence polarization method
Measurement: IC50 = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 961.18, ALogP 4.69, HBA 14, HBD 5, PSA 230.72, QED 0.09
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncnc3C2)c2nc(C)c(C)nc21
InChIKey: KVQPEAZXSIHKKO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 2.19, HBA 9, HBD 2, PSA 127.98, QED 0.5
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(C3=CCOCC3)cc12
InChIKey: VQKTXZYRUPHRCF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 326.44, ALogP 3.78, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc4ccccc4c3)nn2)cc1
InChIKey: GESFTHOQEORIQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.55, ALogP 3.68, HBA 6, HBD 2, PSA 115.04, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(=O)CCCC)cc1O
InChIKey: BQKGPRINCDCBDJ-DLBZAZTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 4686 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.45, ALogP 5.49, HBA 3, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(N5CCN(C)CC5)nc4)cc3c21
InChIKey: JDTOXULKPIRGSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 3.42, HBA 7, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(OC(C)C)ccc34)nn2)nc(N)n1
InChIKey: UDQHEQWDJYDLBR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.53, ALogP 4.48, HBA 8, HBD 2, PSA 131.32, QED 0.38
Compound (SMILES): Cc1cc(C)cc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)c1
InChIKey: GYQCNKSOZBDVDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.79, ALogP 3.37, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: VZYLJPXOWJKLPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 419.43, ALogP 1.8, HBA 5, HBD 3, PSA 127.59, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: WLBPIUJUCNFESZ-ZPAIUJLCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 4224.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(=O)O
InChIKey: HIXJJAIZTTUADN-SQYBQQIASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 4607.15
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
InChIKey: XKSIXVYJDJXBPQ-WBHYNMRESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to his-tagged BRG1 bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1052.32
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1cc(Cl)cc(Cl)c1O
InChIKey: UCCHQPAEZRYIGV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine IAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.32, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCN
InChIKey: BOWMGENZKFTFRT-VWLOTQADSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.72, ALogP 3.65, HBA 6, HBD 4, PSA 128.61, QED 0.28
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: AGGLVRRXRHFAJT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Negative allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as decrease in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.9, ALogP 2.38, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: WLWKNXUSLSOAGM-HSGLFRJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome preincubated with compound for 5 mins followed by NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 872.95, ALogP 6.8, HBA 12, HBD 4, PSA 198.18, QED 0.05
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: ZPMSZLAKCQZZNK-PKLSKMGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 965.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 706.8, ALogP -1.76, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): Nc1nc(C(=O)O)c(CCc2ccc(Cl)cc2Cl)s1
InChIKey: IBCKRAHHFOYQCX-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 41670 nM (pChEMBL 4.380000114440918)
Descriptors: MW 317.2, ALogP 3.52, HBA 4, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): c1ccc(-c2cc3c(NC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: GJLZSAYTHSGEED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 294.36, ALogP 3.22, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: DLKOYFICKLBEHK-DQEYMECFSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated HSIII from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells by competitive AlphaScreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: KDAMPCISNLTWPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558.47, ALogP 3.53, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): COc1ccc(OC)c(/C=C2\N=C(N)NC2=O)c1.Cl
InChIKey: KMHYFMRONYPBNG-BORNJIKYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as inhibition of 5-HT stimulated IP1 production incubated for 1 hr by HTRF method
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.25, ALogP 0.49, HBA 5, HBD 2, PSA 85.94, QED 0.76
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(C(=O)NCc3ccccc3)cc2)c(O)cc1O
InChIKey: BPVNCFMPQPJVDL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.5, ALogP 5, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): Cn1cc(-c2cnc3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)cc(NC2CCNCC2)c1=O
InChIKey: BMPWOCQJTUYDKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: GHCJQLASOULTSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: LEKVGLQSTIDODU-DTXPUJKBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 724.91, ALogP 3.77, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): NC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: QQCDWCOXUBUYDI-HTICZQJRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.92, ALogP 3.85, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: BLJNUCHZPSMXNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.33, ALogP 2.73, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): Cl.Cl.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCCO)ccc12
InChIKey: BVFONFUUWORSPO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.57, ALogP 3.77, HBA 5, HBD 4, PSA 86.28, QED 0.46
Compound (SMILES): FC1(F)CCC(NC2Cc3cc(Cl)ccc3-n3c(nnc3[C@H]3CC[C@H](Oc4ccccn4)CC3)C2)CC1
InChIKey: PNMGGLUAQOVSMJ-BCHSRONZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.05, ALogP 6.06, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC(C)=O)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FHXPYIBOQQULGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.68, ALogP 4.33, HBA 8, HBD 2, PSA 127.98, QED 0.29
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)NC1CCNCC1
InChIKey: RVIJINNHRKPUHQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 536.65, ALogP 4.11, HBA 7, HBD 4, PSA 104.62, QED 0.35
Compound (SMILES): O=C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: XXCXONRLKKHITM-YADHBBJMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.56, ALogP 2.27, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): Cc1nnc2c(NCCCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: LKCXFTCPJFXGSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 4.08, HBA 7, HBD 2, PSA 93.44, QED 0.56
Compound (SMILES): COc1cccc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2OC)C(=C(C)C)C(=O)N3)c1
InChIKey: GJSISHSALKNYIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.54, ALogP 4.92, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccccc1
InChIKey: RUVYPTGXKNMWNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 247.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(F)ccc24)CCCC3)c1)N(C)C
InChIKey: SIZPSOGNDAPIKG-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10.97 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.67, ALogP 6.64, HBA 5, HBD 2, PSA 66.49, QED 0.29
Compound (SMILES): CCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2C)cc1
InChIKey: QJYIQSSYSCXWLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 4.72, HBA 4, HBD 0, PSA 44.49, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(N)=O)C(=O)O
InChIKey: FELYREZKOXUIOQ-CPENTIRZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 4720.31
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)N4CCC[C@H](C(N)=O)C4)cc1F)(C3)C2
InChIKey: YHCPCROFMKBZOF-XNCTUZGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.64, ALogP 3.58, HBA 4, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): CCNC(=O)N1CCCCC(NC(=O)c2cc(O)cc(NC(=O)c3cc(C)cc(C)c3OC)c2)C1
InChIKey: ZGGGHNAIUHCVPC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 482.58, ALogP 3.58, HBA 5, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: YDYNYFRLVJMSDI-WNJJXGMVSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: KSAICMSSAPGTMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 503.6, ALogP 2.53, HBA 6, HBD 3, PSA 146.87, QED 0.39
Compound (SMILES): CCCCCn1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c2ccccc21
InChIKey: RZGZFONKKPMOLH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)n1)B(O)O
InChIKey: BRZKOFBELIJTBV-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.19
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: GEEIKNZPSOMCEF-HNZKXKKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual KI-hSTING-R232 cells assessed as IRF activation incubated for 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: EC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 674.49, ALogP -0.6, HBA 19, HBD 6, PSA 300.19, QED 0.14
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c3ccccc32)s1
InChIKey: BJUQDWILRGBORQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 381.84, ALogP 5.27, HBA 4, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1cc(Cl)c2ccc(OC)c(CC(=O)O)c2n1
InChIKey: WDYGWGFAOSXCGD-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 617.01, ALogP 3.61, HBA 10, HBD 1, PSA 170.87, QED 0.25
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@@H](C(N)=O)C(C)C)c3)nc2c1
InChIKey: VIIPKRRSTUVGDE-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.31
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cccnc3)c1)NC(=O)C2=C(C)C
InChIKey: ACJKVKCUGDHGGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.51, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@@H](C)C(=O)N(C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C
InChIKey: PGHDTEOXCASCRK-GTOJURISSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 707.69, ALogP 4.07, HBA 11, HBD 2, PSA 204.51, QED 0.2
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCC)c(C(=O)NC)c1O
InChIKey: CXPMTKHXFGCIMW-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 399.58, ALogP 5.94, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): O=C(Oc1ccccc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: WUPDUYZTCXMGML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 3.73, HBA 2, HBD 1, PSA 45.33, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2)c(Cl)cc1Cl
InChIKey: WTYIFSNJHUSAJN-QGMBQPNBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.22, ALogP 2.83, HBA 5, HBD 1, PSA 98.82, QED 0.51
Compound (SMILES): CCn1cc(-c2nc(C)c(C(=O)N3CCCCCC3)s2)c2cccnc21
InChIKey: XYYYLVUGGHLMPH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Mixed type of inhibition at human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.51, ALogP 4.5, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LYYCGWDNOIGZCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.05, ALogP 2.92, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3CC3)cnc21
InChIKey: DUSDTTAHLDPXMY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 3.06, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): Cc1cccc(F)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: IUTHEOCJFAFDRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.54, ALogP 6.76, HBA 2, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3=CCOCC3)c(C)nc21
InChIKey: FALZOWANVMDHFY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 3.29, HBA 9, HBD 2, PSA 124.32, QED 0.44
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cc4cc(-c5csc(C(=O)NCC(F)(F)F)c5)cnc4[nH]3)cc2)CC1
InChIKey: PPDSOZHOCMKIED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.62, ALogP 4.88, HBA 6, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): CN1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
InChIKey: OQYZOBBQAYXBJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 530.59, ALogP 2.44, HBA 9, HBD 2, PSA 125.05, QED 0.51
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIKey: XFPINXVUMYRJFL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.41, ALogP 3.4, HBA 6, HBD 1, PSA 97.18, QED 0.55
Compound (SMILES): CNC1CCc2nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n2-c2ccc(Cl)cc21
InChIKey: NNQZGZALFWHWGN-JTQDMSAYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 423.95, ALogP 4.63, HBA 6, HBD 1, PSA 64.86, QED 0.66
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)nc4ccsc34)c[nH]c12
InChIKey: DHZKWPMYADCRCR-KBPBESRZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of MAP2K5 (unknown origin) by discoverX kinomescan assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.5, ALogP 4.07, HBA 7, HBD 3, PSA 106.49, QED 0.39
Compound (SMILES): CC(C)c1cc(-c2cncn2Cc2ccccc2)c(O)cc1O
InChIKey: VCWCJQJNXDWRRC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.38, ALogP 4.13, HBA 4, HBD 2, PSA 58.28, QED 0.76
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: RXRVQUSZLXTZOB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 322.41, ALogP 3.49, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.Cl
InChIKey: DGWKCDJLDBTAPQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 358.39, ALogP 1.6, HBA 6, HBD 4, PSA 100.05, QED 0.44