lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1.[Na+]
InChIKey: WAKHFOPCGSSCQD-UHFFFAOYSA-M
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.98, ALogP 4.71, HBA 7, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): CC(O)c1nccn1CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: XMPAWNVELJQJNW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.4, ALogP 3.58, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XBZNEOXUXMGKFD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 637.73, ALogP 4.61, HBA 8, HBD 2, PSA 131.41, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)Nc2cccc3[nH]ncc23)cc1
InChIKey: AUHDHFWYGJAMHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.58, ALogP 5.67, HBA 4, HBD 3, PSA 87.63, QED 0.38
Compound (SMILES): Cc1nc2cc(F)cc(C(=O)NCCOc3ccc4ccccc4c3)c2nc1C
InChIKey: PZAXZOOYOZTSGS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.43, ALogP 4.35, HBA 4, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3c(F)cc(F)cc3c2)[nH]c1=O
InChIKey: TXOFSTYSXXLUFW-NDENLUEZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.43, ALogP 4.68, HBA 4, HBD 2, PSA 88.26, QED 0.57
Compound (SMILES): CCn1ncc2cc(F)c(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)cc21
InChIKey: PWLKXLVSDQZKJH-ODLFYWEKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.46, ALogP 3.76, HBA 6, HBD 2, PSA 106.08, QED 0.57
Compound (SMILES): CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C
InChIKey: VYFBXUFQUWTCPY-SVBPBHIXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(Ac)-AMC (oxo-10) as substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 594.78, ALogP 3.67, HBA 5, HBD 6, PSA 136.38, QED 0.12
Compound (SMILES): O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIKey: BLSNYSFLZAWBIV-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to USP7 catalytic domain human USP7 (208 to 560 residues) (unknown origin) extracted from Escherichia coli assessed as dissociation constant
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 533.49, ALogP 2.31, HBA 9, HBD 1, PSA 111.07, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: OKBBBPBSGJHZPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 77040 nM (pChEMBL 4.110000133514404)
Descriptors: MW 467.57, ALogP 4.68, HBA 6, HBD 1, PSA 86.27, QED 0.4
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2F)ccn1
InChIKey: UUQDDXDMQVZAIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.4, ALogP 4.19, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: NACJGIPXBWHPJD-CMDGGOBGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.53, ALogP 3.55, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NCC1CCCO1)C1CCCC1
InChIKey: JDGUPLBUZUNGHY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.34, ALogP 3.42, HBA 3, HBD 3, PSA 79.46, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc(F)c1
InChIKey: ZDNNKRRFVVRKFL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.26, ALogP 2.18, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): Cc1cc(C)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIKey: DQOUXUFHLWDUSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.2, ALogP 1.59, HBA 4, HBD 1, PSA 63.57, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)c(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: GIWMAACCICFCDQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.2, ALogP 5.15, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: AFURYYVFHTYKDL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 498.56, ALogP 5.45, HBA 7, HBD 1, PSA 86.75, QED 0.34
Compound (SMILES): COc1cc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)ccc1O
InChIKey: FUMLPQLWUARUQQ-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 4 mins at 37 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 4498 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.35, ALogP 2.38, HBA 6, HBD 2, PSA 96.3, QED 0.48
Compound (SMILES): COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCN1CCOCC1
InChIKey: VBABZDLFBGSOJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.58, ALogP 3.96, HBA 8, HBD 2, PSA 114.91, QED 0.34
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc2c(N3CCOCC3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: AYVKBIYMFUAQFL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.44, ALogP 2.03, HBA 7, HBD 2, PSA 134.64, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCN(C)CC5)cc4)ccn23)c2cc(F)ccc2n1
InChIKey: DFQZCTKEPHHJJW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 451.55, ALogP 5.42, HBA 5, HBD 0, PSA 36.67, QED 0.37
Compound (SMILES): CCn1cc(C(=O)N/N=C2\CCc3cc(Br)ccc32)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: SHSZOYVWKPFIJK-QCKNELIISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.54, ALogP 5.46, HBA 7, HBD 1, PSA 71.75, QED 0.31
Compound (SMILES): CN(c1nc2nnc(-c3ccc(-c4cn[nH]c4)cc3O)cc2s1)C1CCN(C2CC2)CC1
InChIKey: XTEMHHNMZSTESX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 447.57, ALogP 3.91, HBA 8, HBD 2, PSA 94.06, QED 0.48
Compound (SMILES): CN1CCC(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)CC1
InChIKey: IHRCFUDNMXTGNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.54
Compound (SMILES): CCN(Cc1ccccc1)Cc1nn(-c2ccccc2Cl)c2c1CCS(=O)(=O)O2
InChIKey: TYTYSVZBBUJYQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.95, ALogP 3.81, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cn2)n1
InChIKey: KFHSCFCKJWHGJY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.4, ALogP 3.19, HBA 6, HBD 1, PSA 107.94, QED 0.63
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(C)cc2)n3C)c1
InChIKey: AZLUCDJLRRAWHQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 483.98, ALogP 5.01, HBA 6, HBD 2, PSA 89.43, QED 0.4
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(NC(=O)c3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: VZZHPGGEJALSTB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.62, ALogP 5.21, HBA 5, HBD 3, PSA 87.63, QED 0.29
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2ccc3cccc(O)c3n2)cc1
InChIKey: QRGBMRPZQCAMCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Binding affinity to human MetAP1 expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.42, ALogP 4.03, HBA 4, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): Cc1c(CO)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: HBIJTIGLVRIEFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 439.42, ALogP 1.5, HBA 9, HBD 3, PSA 130.15, QED 0.56
Compound (SMILES): CCC(=O)NCC1CCN(c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)CC1
InChIKey: VOKMCZDUFHZDBC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 425.56, ALogP 3.69, HBA 7, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1
InChIKey: GDFMANXRJVPJAJ-YHYXMXQVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 48760 nM (pChEMBL 4.309999942779541)
Descriptors: MW 434.49, ALogP 5.28, HBA 6, HBD 0, PSA 63.22, QED 0.32
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1Cl)c1ccccc1F
InChIKey: YDORFYJRSSHGOC-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): C[C@@H](CN1CCOC2(CC2)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: KRMYTTARDLAPFX-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.69, ALogP 4.83, HBA 8, HBD 0, PSA 64.38, QED 0.34
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1
InChIKey: GESBEDAZDXKNGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in HEK293/T17 cells using pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 370.45, ALogP 3.1, HBA 4, HBD 4, PSA 107.69, QED 0.42
Compound (SMILES): CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1
InChIKey: RRZMDTAIYFPMKV-SUNYJGFJSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: OGA Enzyme Assay: The OGA enzyme catalyses the removal of O-GlcNAc from nucleocytoplasmic proteins. To measure this activity Fluorescein di-N-acetyl-β-N-acetyl-D-glucosaminide (FD-GlcNAc, Kim, Eun Ju; Kang, Dae Ook; Love, Dona C.; Hanover, John A. Carbohydrate Research (2006), 341(8), 971-982) is used as a substrate at a final concentration of 6.7 μM. This fluorogenic substrate becomes fluorescent upon cleavage by OGA, so that the enzyme activity can be measured by the increase in fluorescence detected at 535 nm (excitation at 485 nm).The assay buffer is prepared to give a final concentration of 50 mM H2NaPO3HNa2PO3, 0.01% bovine serum albumin and 0.01% Triton X-100 in water, at pH 7. Compounds to be tested are diluted in pure dimethyl sulfoxide (DMSO) using ten point concentration response curves. Maximal compound concentration in the reaction mixture is 30 or 1 μM. Compounds at the appropriate concentration are pre-incubated with OGA enzyme for 30 minutes before the reaction is started by the addition of substrate. The final enzyme concentration is 3.24 nM or 0.5 nM, for the 30 or 1 μM maximal compound concentration, respectively. Reactions are allowed to proceed for 60 min at room temperature. Then, without stopping the reaction, fluorescence is read. IC50 values are calculated by plotting the normalized data vs. log of the compound and fitting the data using a four parameter logistic equation.
Measurement: IC50 = 0.385 nM (pChEMBL 9.40999984741211)
Descriptors: MW 454.57, ALogP 4.6, HBA 6, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CN(C)CCN1CCN(Cc2cc(Nc3c4ccc(Cl)cc4nc4ccc(O)cc34)ccc2O)CC1
InChIKey: BQWNIOWWZCEWFX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of human His-tagged human ERCC1-XPF expressed in Escherichia coli BL21 (DE3) cells using 6-FAM-5'CAGCGCTCGG(20T)CCGAGCGCTG-3'-dabcyl measured for 12 mins by fluorescence incision assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 506.05, ALogP 4.88, HBA 7, HBD 3, PSA 75.1, QED 0.24
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: LPDXBASYHBERCR-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.52, ALogP 3.35, HBA 7, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: CMZPZHKQYHIDFV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.42, ALogP 1.6, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc2ccc(N)cc2oc1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: VPMHGFQOUYBJQF-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 592.72, ALogP 2.94, HBA 8, HBD 4, PSA 168.96, QED 0.14
Compound (SMILES): O=c1[nH]cc(C2CCCCC2)c2nc(I)cn12
InChIKey: UUXZUIGDOTYCBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.17, ALogP 2.67, HBA 3, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccccc1
InChIKey: VOXWZAQFSMLYCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 499.57, ALogP 2.86, HBA 8, HBD 1, PSA 118.72, QED 0.41
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: JUMJODAYGHYIAH-CPJLOUKISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.56, ALogP 4.93, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
InChIKey: OGAXWNSPHXJQNQ-HOROYWPZSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PDL1 assessed as inhibition of human PD1 interaction with human PDL1 by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1392.62
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: CFBJUOPGKREQBF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.33, ALogP 3.02, HBA 5, HBD 1, PSA 75.55, QED 0.88
Compound (SMILES): CC(C)(C)CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: WTVWNGXHLHTPRF-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 543.67, ALogP 4.08, HBA 4, HBD 3, PSA 113.67, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)ccc2OC)[nH]1
InChIKey: HOFXGVRUBPUUSI-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC1(F)CC1
InChIKey: PHBYNJGKPFJBPE-NSYGIPOTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.58, ALogP 4.25, HBA 5, HBD 2, PSA 60.08, QED 0.52
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(O)cccc2O1
InChIKey: HEOLZYAUVLBZIB-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Cc1cc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)ccc1Cl
InChIKey: CBSRCOWJIKIQHY-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: CMXYMOWDNOBGHN-ZXVVBBHZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.39, ALogP 3.82, HBA 6, HBD 5, PSA 137.04, QED 0.11
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(=O)NCCN1CCOCC1
InChIKey: RASUJTGTYKRJLR-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 2.33, HBA 5, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)NO
InChIKey: GAYOEHUUOCPGQU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.39, ALogP 5.27, HBA 3, HBD 2, PSA 62.22, QED 0.37
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(=O)O)c4c3)CC1)O2
InChIKey: LRGQDWBQCYMEKS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.48, ALogP 2.85, HBA 7, HBD 2, PSA 130.41, QED 0.61
Compound (SMILES): COc1ncc(-c2cc3c(N4CCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CWEKSXRNBMZIOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.56, ALogP 4.44, HBA 8, HBD 1, PSA 97.31, QED 0.42
Compound (SMILES): CCCCCCCCCCCC(=O)O/N=C1/C[C@H]2C(C)(C)CCC[C@]2(C)C(CCc2ccoc2)=C1C
InChIKey: QEKBCWHEVAXWCO-NDUJNGQBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and nigerecin-induced IL-1beta production pre-stimulated with LPS for 5 hrs followed by compound treatment for 30 mins and then nigericin addition for 45 mins by ELISA
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 497.76, ALogP 9.59, HBA 4, HBD 0, PSA 51.8, QED 0.15
Compound (SMILES): c1ccc(C2Nc3ccc4ccccc4c3C3C4CCC(C4)C23)cc1
InChIKey: SMZFFNHHKVSNRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells transfected with ARR2 PB-eGFP assessed as inhibition of DHT-induced transcriptional activity measured after 3 days by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 325.46, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): COc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(C)c1C(=O)Nc1ccnc(C(N)=O)c1
InChIKey: UVJHUPNZTWXCAY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.39, ALogP 5.46, HBA 6, HBD 2, PSA 112.77, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccccc1
InChIKey: KDSGALRBUUYBMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 523.62, ALogP 3.1, HBA 8, HBD 1, PSA 121.8, QED 0.47
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CS5)CO3)c2c1
InChIKey: RXPOVSSVBGRCOL-WVQHILGCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.56, ALogP 3.39, HBA 7, HBD 2, PSA 98.78, QED 0.56
Compound (SMILES): COc1ccccc1Oc1nc(NC(=O)C(=O)O)c(C(=O)Nc2ccc3ccccc3c2)s1
InChIKey: FTYCASXHFLOLBJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.47, ALogP 4.37, HBA 7, HBD 3, PSA 126.85, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccn2)CC1
InChIKey: CJIJWFWCMIPCCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 425.93, ALogP 4.2, HBA 4, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: HRLIDJUBFHSDTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 612.69, ALogP 5.55, HBA 7, HBD 4, PSA 158.41, QED 0.16
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc(N3CCN(CC(F)(F)F)CC3)ccc21
InChIKey: KAAYKLSYXIERPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 5252 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.46, ALogP 3.56, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c2ccccc21
InChIKey: MBXKJRPANUBCQC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.52, ALogP 4.54, HBA 7, HBD 0, PSA 83.19, QED 0.27
Compound (SMILES): Cc1nnc(-c2ncn3ccc(Nc4nccc(-c5cc(CN(C)C)n(C)n5)n4)cc23)o1
InChIKey: QOLOXSFXBYKHAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 430.48, ALogP 2.69, HBA 11, HBD 1, PSA 115.09, QED 0.43
Compound (SMILES): CC(C)Oc1cccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: WEBXONZQIONYBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.46, ALogP 4.36, HBA 5, HBD 0, PSA 52.39, QED 0.66
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIKey: GLQZDBMGKHLBTH-HJOGWXRNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 606.74, ALogP 1.94, HBA 8, HBD 4, PSA 172.91, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)C)c1
InChIKey: ATVNVSKNSMQOOJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 545.73, ALogP 6.03, HBA 8, HBD 1, PSA 107.36, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: KCLGAJOXUHOGGN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.21, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIKey: UDWJQYGRVSVZED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 310.79, ALogP 3.92, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)cccc1C(F)(F)F
InChIKey: CZFKRMGQEUSPRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.29, ALogP 4.3, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncn(C(C)C)c(=O)c23)c1
InChIKey: CDHCIFPMFKCLCH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 496.62, ALogP 4.52, HBA 6, HBD 2, PSA 86.26, QED 0.38
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)c1)N(O)C(N)=O
InChIKey: YBJPMSWWCYFIST-TUHVGIAZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.64, ALogP 3.52, HBA 5, HBD 4, PSA 141.83, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GDNVRHRNHFDFPC-YFEDRNALSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1284.55
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: XIUFJLWMEKEEGR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.63, ALogP 3.48, HBA 10, HBD 2, PSA 122.65, QED 0.25
Compound (SMILES): C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIKey: IIACQYHQRJCFAR-BUFVAJNJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1416.6
Compound (SMILES): Cl.Cn1cc(-c2cn(Cc3ccc(-c4noc(C[C@@H]5CCCN5C(=N)N)n4)cc3)nn2)cn1
InChIKey: UZFFPFSVXJRLCE-LMOVPXPDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 432.49, ALogP 1.68, HBA 9, HBD 2, PSA 140.56, QED 0.35
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
InChIKey: HWEQZXCORSHBDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.49, ALogP 3.44, HBA 7, HBD 2, PSA 71.54, QED 0.65
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(Cl)c2)CC1
InChIKey: OALXERINAPMGOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCS(=N)(=O)CC4)ccc3OCC)nn12
InChIKey: SULSFJQHLIQKLR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human platelets derived PDE5 using [3H]-cGMP as substrate incubated for 60 min by scintillation proximity assay
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 508.63, ALogP 1.8, HBA 9, HBD 2, PSA 150.58, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)cn(C)c1=O
InChIKey: ABZCGQSUBXIYHN-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.63, ALogP 3.55, HBA 9, HBD 1, PSA 98.3, QED 0.42
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: KPOVQOQPBLHVLM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.01, ALogP 4.89, HBA 3, HBD 0, PSA 47.1, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=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
InChIKey: DSHNTQKJXOYBSM-IULJXMRLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 4270.68
Compound (SMILES): Cc1cn([C@@H](C)[C@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-HOSYDEDBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): COc1cccc(C(C(=O)O)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: YCGPKRLXUWECSO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.62, ALogP 4.09, HBA 6, HBD 2, PSA 124.45, QED 0.42
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2ccc3[nH]ncc3c2C[C@H]1C
InChIKey: XOOAXKKPWJTKKV-CRYYWNKWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 486.58, ALogP 5.11, HBA 4, HBD 1, PSA 44.39, QED 0.48
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(NS(=O)(=O)C(F)(F)F)cccc21
InChIKey: BRRYKDIPDGFQNZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 464.82, ALogP 4.46, HBA 5, HBD 1, PSA 77.4, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4Cl)n2CCO3)ccn1
InChIKey: YFSKKHKIJDECPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.86, ALogP 5.15, HBA 6, HBD 0, PSA 62.06, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nc(C)ccc3c2)nc1C#N
InChIKey: UJNLAQJFBHIMQO-VPUSJEBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 9835 nM (pChEMBL 5.010000228881836)
Descriptors: MW 540.71, ALogP 5.62, HBA 6, HBD 2, PSA 114.77, QED 0.3
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: ZTSUHUFWNOULEA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.35, ALogP 3.6, HBA 2, HBD 2, PSA 64.78, QED 0.63