lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N(CC(c2ccccc2)c2ccccc2)C(C)C2CCCO2)cn(C)c1=O
InChIKey: TYICLJMYRHBKOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.58, ALogP 4.54, HBA 4, HBD 0, PSA 51.54, QED 0.54
Compound (SMILES): CCCOc1ccc([N+](=O)[O-])c(/C=C/CCNC(=S)NCCC(=O)O)c1
InChIKey: QLRBRGYCXHLDNG-HWKANZROSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 39627.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.45, ALogP 2.73, HBA 5, HBD 3, PSA 113.73, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: MIUAQLGAIXHIPR-FQEVSTJZSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.85, ALogP 5.32, HBA 3, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1
InChIKey: GJZCZOCHLRGXLE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 314.32, ALogP 2.54, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1-n1c(CCC(F)(F)F)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: FHTCATLOZKLEEZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 629.15, ALogP 6.95, HBA 6, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CC(NC(=O)C3CO3)C2)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: JGTFCYYAVZGGFG-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.01, ALogP 3.77, HBA 8, HBD 1, PSA 105.54, QED 0.37
Compound (SMILES): COc1ncccc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: WLEICJLPZWEFTH-JTQLQIEISA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.34, ALogP 3.12, HBA 7, HBD 1, PSA 94.82, QED 0.72
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCC/C=C\c1cccc-2c1
InChIKey: COLQOIDCTMUDMA-AGDSBZHNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.78, ALogP 5.82, HBA 5, HBD 3, PSA 107.19, QED 0.29
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: GZGIUENZBHQVIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 392.54, ALogP 6.65, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc3c(c2)CC(=O)N3)nc1-c1cnn(C(C)C)c1
InChIKey: ZYMLGRRBROBOKM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 12.32 nM (pChEMBL 7.909999847412109)
Descriptors: MW 529.63, ALogP 4.22, HBA 8, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: YEKKFBQFUXNWHX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 466.46, ALogP 2.15, HBA 10, HBD 2, PSA 114.6, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)CCCCN)OCCCCCCCCCCCCCC.Cl
InChIKey: AEETVCQPBYXWCB-MHPRJFMDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 612.04, ALogP 9.36, HBA 5, HBD 3, PSA 99.6, QED 0.06
Compound (SMILES): CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
InChIKey: LRRDNGSYVNSAEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as increase in forskolin induced cAMP production incubated at 37 degreeC by HitHunter-cAMP assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 311.77, ALogP 2.23, HBA 5, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccc(F)cc3)cccc21
InChIKey: PMICITQTHHHUOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 467.57, ALogP 3.78, HBA 6, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc1
InChIKey: BESNKWPMIMICNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: UAHNPUPCUJUYBV-LBPRGKRZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 423.91, ALogP 4.89, HBA 7, HBD 3, PSA 100.64, QED 0.39
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: UHHXLQZEDJHJPR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 406.28, ALogP 3.95, HBA 6, HBD 3, PSA 96.76, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JXISYBVNHYWUJN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 630.7, ALogP 4.58, HBA 9, HBD 2, PSA 146.63, QED 0.24
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: KYVMXYAKTSAIGM-OQRWROFFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 713.55, ALogP 8.96, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: QRQQGHNFAYHHBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 596.78, ALogP 4.59, HBA 6, HBD 2, PSA 101.64, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: JGXUGSQGAKFAQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 603.54, ALogP 4.23, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): Cc1nc2c3cc(-c4ccncc4C)ccc3[nH]c(=O)n2n1
InChIKey: TURWMKIIRLXJSR-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to TIM-3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.31, ALogP 2.25, HBA 5, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2)CC1
InChIKey: AOYHXYUDHMKFQR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human liver CatK using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.39, ALogP 2.5, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1C(=O)Nc1cc(C(=O)NO)ccc1C
InChIKey: SZTVWYMPFHQEBP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.41, ALogP 3.36, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Oc1cc(N2CCC[C@@H]2Cc2ccccc2)nc(N2CCOCC2)n1
InChIKey: BZDFDZUZTQDDOL-MRXNPFEDSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.43, ALogP 2.23, HBA 6, HBD 1, PSA 61.72, QED 0.92
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: ANYFGHOATOBSFY-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(C(Cn2cccn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: CDHYHURXJQFALZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.49, ALogP 4.41, HBA 6, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): CCCCC1(c2cc(O)c3cc(C)c(=O)oc3c2)CCCC1
InChIKey: OPLASUFDKNSRCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 300.4, ALogP 4.81, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KPDRCFYNAWYSAS-KJODFAIPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 873.12, ALogP 1.88, HBA 11, HBD 9, PSA 260.21, QED 0.05
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1=Cc2ccccc2OC1
InChIKey: YOSBPMPVIVSNRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 285.73, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)CC1
InChIKey: APPNXGOPROLJQR-SAABIXHNSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.5, ALogP 3.41, HBA 4, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): CCN(CC)CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: OPKQDXUVHBOUIK-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 396.53, ALogP 4.47, HBA 5, HBD 1, PSA 53.01, QED 0.35
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: HLMIHCNZYCTFNP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 463.52, ALogP 2.75, HBA 9, HBD 3, PSA 109.89, QED 0.42
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC[C@H](C)c1ccccc1
InChIKey: IQHAIFKWYGPTRN-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 374.51, ALogP 2.38, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): C[C@](O)(Cn1cnc(Br)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GXJPFOCPCNPJHS-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.19, ALogP 2.93, HBA 5, HBD 2, PSA 90.94, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: YABIQYKRBIJZIP-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.54, ALogP 6.05, HBA 5, HBD 1, PSA 82.06, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: CPRKPQCWJTUWSM-INIZCTEOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.22, ALogP 3.34, HBA 2, HBD 3, PSA 82.19, QED 0.52
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCC(=O)NC1CCCCC1)(C3)C2
InChIKey: CEUGSHDHZNEORW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 179.7 nM (pChEMBL 6.75)
Descriptors: MW 360.54, ALogP 4.08, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCOc1ccc([N+](=O)[O-])c(NCCCNC(=S)NCCC(=O)O)c1
InChIKey: BXBZBFMUHVCKOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 29922.65 nM (pChEMBL 4.519999980926514)
Descriptors: MW 384.46, ALogP 2.12, HBA 6, HBD 4, PSA 125.76, QED 0.19
Compound (SMILES): Nc1ncc(C(=O)NO)cn1
InChIKey: OEXRLJIEPZXNQN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 154.13, ALogP -0.82, HBA 5, HBD 3, PSA 101.13, QED 0.36
Compound (SMILES): COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIKey: UNBVOQXPDWSDET-XVZWFMNBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 17.44 nM (pChEMBL 7.760000228881836)
Descriptors: MW 736.87, ALogP 6.12, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: DIDJYPFYHDBXHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.47, ALogP 3.31, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCCC1
InChIKey: HMOFOYJGYHPOON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 531.54, ALogP 3.88, HBA 5, HBD 1, PSA 89.33, QED 0.48
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4c3)cc2)C1
InChIKey: QSNAMJCLIIQNPP-RUZDIDTESA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 4.78, HBA 5, HBD 1, PSA 76.52, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: NCYNTHUGFJBOCF-FLCPTSODSA-N
Target: Frizzled-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q08464
Assay: Antagonist activity at Wnt3a-stimulated rat frizzled-2 expressed in human HEK293superTOP flash cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2567.91
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3oc2=O)c1
InChIKey: LQWQODSFANGQBN-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 556.64, ALogP 6.29, HBA 6, HBD 3, PSA 125.71, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)C[C@@H]21
InChIKey: SAVNUTZAHAFDQO-HZOYKTJASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 436.52, ALogP 0.7, HBA 7, HBD 1, PSA 92.07, QED 0.76
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: SNSHWVBULOTYEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N(C)CCN(C)C)n1
InChIKey: RSMFFJZPANDMJP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 508.59, ALogP 3.22, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QEUAUPZATYLEHM-BPXGVECKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 830.73, ALogP -0.47, HBA 7, HBD 12, PSA 299.08, QED 0.03
Compound (SMILES): O=C(O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: DDFHPFXSVBIAON-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 269.3, ALogP 2.54, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: UFNURRJEDMUSML-GMXZWJQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 999.2, ALogP 7.08, HBA 15, HBD 5, PSA 215.42, QED 0.05
Compound (SMILES): CC(C)C1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: OXMNTQYJUROELB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 392.89, ALogP 2, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCCC4)CC2)cc1
InChIKey: UZWZBMZTCGYLLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Displacement of [3H]NMS from human acetyl cholinesterase receptor expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.61, ALogP 5.74, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C#N)c1
InChIKey: YDNGCXVICLTJOO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.5, ALogP 3.29, HBA 8, HBD 0, PSA 107.1, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(Cl)c3)cccc21
InChIKey: VELMVRPOZLZKKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 11790 nM (pChEMBL 4.929999828338623)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: PBCOVJOHEGKJME-OWJIYDKWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 8617 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.63, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-VXXKDZQQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6C[C@H]7C[C@@H]6CN7)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: XUVVUMSWVNHLDH-UBBCZWIYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.55, ALogP 2.82, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cnn2c1C
InChIKey: XQQVQQFTYJPMFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.87, ALogP 1.77, HBA 8, HBD 2, PSA 145.75, QED 0.58
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
InChIKey: TWBUILDKPBEMOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.23, ALogP 2.2, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: MPZAHLIJIKNRPR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 530.11, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(F)c3)ccc2O1
InChIKey: BZNAAMVHPZKHIZ-IBGZPJMESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.48, ALogP 5.33, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cccc(Cl)c4F)ccc3O2)CCOCC1
InChIKey: LBJXFUCNFTZJLC-IBGZPJMESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.01, ALogP 6.39, HBA 5, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ODEYNERJHNRFHT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.67, ALogP 5.52, HBA 3, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CC)c(=O)oc3c2)CCCC1
InChIKey: BSDZEIVMUOTRCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.43, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: PXHNPUIIITVOQE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-HNRBIFIRSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: VNCYFMUTMBPAJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 4.69, HBA 6, HBD 0, PSA 59.46, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: RWNBLJVFRIOUKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.72, ALogP 5.78, HBA 7, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: BWTVRSYYDUQYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.58, ALogP 1.31, HBA 11, HBD 1, PSA 145.25, QED 0.39
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nnc4c3)c[nH]c2c1
InChIKey: RNHOBYCPLVAEIW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): O=C(CCCCCONC(=O)c1cc2ccccc2[nH]1)NO
InChIKey: ONBTZOITFPUQHO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.33, ALogP 1.9, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6CCC7(CNC7)C6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: AUVSRVSKQPMECA-OKHWZEKLSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.58, ALogP 3.07, HBA 7, HBD 1, PSA 71.32, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)CCN)OCCCCCCCCCCCCCC.Cl
InChIKey: XXLCCFYAMXSGQX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.95, ALogP 9.26, HBA 4, HBD 2, PSA 73.58, QED 0.08
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: BTYNBZGKZGRDNC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using Luciferin-ME as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(OC)n3)c1S2
InChIKey: OPTRIGBUFHQQNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.53, ALogP 4.66, HBA 6, HBD 0, PSA 43.82, QED 0.48
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cn[nH]c1
InChIKey: KFJQIZUFOJXQSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin O-deethylation by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.37, ALogP 3.54, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6CC[C@](C)(N)C6)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: PSXDZZXSZUZECH-JJCXTKOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 439.57, ALogP 3.19, HBA 7, HBD 1, PSA 85.31, QED 0.66
Compound (SMILES): COc1ccc(F)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1F
InChIKey: GYCXQPDCHIDSOF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.72, ALogP 2.09, HBA 5, HBD 1, PSA 81.34, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTDAHYOSPKCQEJ-BQPUMDETSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 660.87, ALogP 1.73, HBA 8, HBD 6, PSA 176.15, QED 0.1
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: KQDHRPJHKREUEB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 by CRA
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 380.42, ALogP 3, HBA 6, HBD 0, PSA 79.16, QED 0.59
Compound (SMILES): CCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIKey: KUIZXTKIHUHQND-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.51, ALogP 3.46, HBA 6, HBD 2, PSA 113.62, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CC[C@@]2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: DTBQGJWKGCHHGY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 487.04, ALogP 5.64, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): COc1ncc(-c2cc(OCC3CCC3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: OKFDKZYZRKXVQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.49, ALogP 2.55, HBA 6, HBD 2, PSA 106.62, QED 0.72
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: UQVNEUPKHBEUDA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.61, ALogP 4.09, HBA 8, HBD 2, PSA 127.69, QED 0.33
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2C1
InChIKey: IDCUKOHIELLPCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 440.48, ALogP 3.74, HBA 7, HBD 1, PSA 124.2, QED 0.48