lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N(C)c4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: WBUOCDGSBFEIOR-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 463.33, ALogP 1.93, HBA 8, HBD 3, PSA 116.4, QED 0.51
Compound (SMILES): O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)NCc1ccc2c(c1)CCCN2
InChIKey: ABTFDUSGCSGBMO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 367.45, ALogP 1.69, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIKey: DPLTYJVUIMKUMA-PXVQXMSQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): Cn1cc(C2(C)CCCCO2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: FHHDFBLOEQYULL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.48, ALogP 2.82, HBA 5, HBD 1, PSA 77.4, QED 0.89
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIKey: VUCCVUMORSZKOG-VGOFRKELSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 347.89, ALogP 4.83, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: SFRVCJZKRWLTRM-QQVIFTEYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1733.97
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XRWGWRHXWJHKMY-JOCHJYFZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 542.15, ALogP 6.5, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: RCYVGVSCUZLAMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.66, ALogP 2.8, HBA 8, HBD 2, PSA 103.45, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: GDSFNMKEQYSILH-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.19, ALogP 5.37, HBA 5, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2[S+]1[O-]
InChIKey: FVGUNTUWWCOKJG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.51, ALogP 2.26, HBA 7, HBD 1, PSA 94.82, QED 0.65
Compound (SMILES): N#CN1CCC(NC(=O)c2cn(-c3ccccc3)cn2)C1
InChIKey: MPKZLRHBQCYRIQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.32, ALogP 1.16, HBA 5, HBD 1, PSA 73.95, QED 0.86
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3)cnn2)C1
InChIKey: XTVTYNXGIGVUBK-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)cc2)cc1
InChIKey: SVOIKZFEFRTKGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.54
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZFUNMZVZUXHIRA-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.05, ALogP 5.04, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JOUMFIHFVFJARJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by spectrophotometric analysis
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 518.84, ALogP 6.3, HBA 7, HBD 4, PSA 142.31, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(Sc1cn[nH]c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: HGZOAMRHNAMJEH-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.46, ALogP -1.88, HBA 13, HBD 5, PSA 217.38, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: UQWVSJMUZHWGMW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.59, ALogP 5.42, HBA 6, HBD 0, PSA 61.14, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)N1CCOCC1c1ccccc1
InChIKey: JDDUFHVLPBBPIX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.63, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: KRZUZBMMRVVZET-FPTDNZKUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2R receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated cAMP level treated with compound for 30 mins followed by vasopressin stinulation for 30 mins by microplate reader assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 443.91, ALogP 3.78, HBA 7, HBD 0, PSA 65.3, QED 0.55
Compound (SMILES): O=C(O)c1cc(O)c(C(=O)O)cc1O
InChIKey: OYFRNYNHAZOYNF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.13, ALogP 0.49, HBA 4, HBD 4, PSA 115.06, QED 0.51
Compound (SMILES): CC(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JDMAQIORUXZAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 265.32, ALogP 2.91, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): CC1(NC(=O)NS(=O)(=O)c2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KGGMUXAFODMWHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 654.56, ALogP 5.98, HBA 8, HBD 2, PSA 122.11, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccc(F)cc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: MQWOXUBEHYMLGX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.46, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)CC2)CC1
InChIKey: OOQXFUAGTTVNNH-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.52, ALogP 4.92, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CCc1ccc2nc(N3CCC(NCC(C)C)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JTFHVEYAVQAEGK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.54, ALogP 4.37, HBA 6, HBD 1, PSA 67.08, QED 0.67
Compound (SMILES): N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCC1
InChIKey: RJHXVSJWHHQHNK-VCXFDYNHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as inhibition constant using kynuramine as substrate preincubated with substrate at varying concentrations for 10 mins followed by enzyme addition by Lineweaver-Burk plot analysis
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 310.35, ALogP 2.89, HBA 4, HBD 0, PSA 62.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1OCCF)CC2O
InChIKey: WWKADDBSBIUKOC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.5, ALogP 3.96, HBA 4, HBD 1, PSA 41.93, QED 0.66
Compound (SMILES): CCNC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12
InChIKey: FCPKOCUPLGSOCH-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.52, ALogP 3.56, HBA 6, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): [N-]=[N+]=N[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MCMLNAPQDOZTMY-HDJSIYSDSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 319.36, ALogP 5.28, HBA 3, HBD 0, PSA 78.97, QED 0.28
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCNS(C)(=O)=O)cc1
InChIKey: ZWRCRQVQVRFDOL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.65, ALogP 4.4, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): COc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: IALZIFIKWRPKFV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as blocking of inward/outward currents after 20 to 48 hrs in presence of LaCl3 by patch clamp assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 354.41, ALogP 1.68, HBA 6, HBD 1, PSA 73.46, QED 0.73
Compound (SMILES): C=C(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: VWGHDJKYTHUPAS-LJQANCHMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 463.99, ALogP 6.46, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): COCC1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: IJSVCZYHNLULOH-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.9, ALogP 0.49, HBA 6, HBD 2, PSA 125.12, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JLBKOTXUOFOXTK-VJSPYQHWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 850.03, ALogP -1.75, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1
InChIKey: IBVHEVAIGMKFLS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence based assay
Measurement: Kd < 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 4.39, HBA 5, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIKey: PJBUFTGEHWYEER-AWEZNQCLSA-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 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.91, ALogP 3.9, HBA 7, HBD 2, PSA 112.8, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: IYBQWTNWWLAKNU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 523.94, ALogP 6.22, HBA 5, HBD 2, PSA 83.47, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccccn3)n2)cc1
InChIKey: NBGVKIBWTSHSIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIKey: NYUYMWSJEWWYFW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 298.27, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: NUCKXYNLHCNDCE-HWAANXBSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.51, ALogP 0.68, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)C(=O)NCc1ccccc1
InChIKey: JUXLDCMGXSBUKS-SFTDATJTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.56, ALogP 1.57, HBA 6, HBD 4, PSA 156.69, QED 0.31
Compound (SMILES): CCCc1ccc(-c2ccc(N(CCN)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: XKMWQTFIVVBGDD-BNUOYOMZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.54, ALogP 4.8, HBA 3, HBD 1, PSA 59.22, QED 0.59
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIKey: JESBUJUEMLEHDQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF addition by luminescence based assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.08, ALogP 4.2, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC(F)(F)F
InChIKey: DJIFMSHISDEFEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.54, ALogP 4.64, HBA 6, HBD 1, PSA 84, QED 0.49
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCC1
InChIKey: LANHZHYBGIVDSD-RUDMXATFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by reaction kinetic model based assay relative to control
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 289.25, ALogP 1.15, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(SCc1cc3ccccc3s1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: DCWKYZWHMWNPBF-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.61, ALogP 1.78, HBA 12, HBD 3, PSA 168.47, QED 0.31
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XDFIRQCDUWNGSL-GBZMSPQKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 2829.43
Compound (SMILES): Cc1cn(C2C=CCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JHTBXYQIHWCGPI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.46, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.85
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)ccn1
InChIKey: KWEWTRANJHEQQI-YTTGMZPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RHKK(Ac)-MCA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.69, ALogP 5.06, HBA 7, HBD 1, PSA 72.28, QED 0.18
Compound (SMILES): COc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
InChIKey: LBGAKLSVSSXPEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 434.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 508.99, ALogP 5.09, HBA 6, HBD 1, PSA 93.53, QED 0.39
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccccc3)cc2)cc1
InChIKey: QKPABMYSOCFSNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 6.95, HBA 4, HBD 1, PSA 51.47, QED 0.28
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: AXMIQJUZUXLXAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 496.01, ALogP 1.97, HBA 5, HBD 4, PSA 133.63, QED 0.38
Compound (SMILES): Nc1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)C2(F)F)c(=O)n1
InChIKey: FZLKPSZNOLJECD-JBBNEOJLSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.23, ALogP -1.65, HBA 7, HBD 4, PSA 121.6, QED 0.51
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JEDORQMDIGPHLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 517.62, ALogP 5.75, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccccc12
InChIKey: QCRQCHPHFSGHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.27, ALogP 3.05, HBA 2, HBD 1, PSA 33.61, QED 0.69
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IPSOZVTWFFHVDS-QFJYNZAASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 337.4, ALogP 0.5, HBA 6, HBD 4, PSA 99.02, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)s1
InChIKey: DHFYFGKRFYRSEE-CAOOACKPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.27, ALogP 0.96, HBA 8, HBD 3, PSA 147.63, QED 0.28
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(C2CN(CCc3nc4cccc(C(F)(F)F)c4[nH]3)C2)n1
InChIKey: SCXRAUWLUXXWNI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.45, ALogP 3.68, HBA 6, HBD 2, PSA 99.94, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)c1
InChIKey: YWNSSPVFNHFVBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 533.59, ALogP 5.52, HBA 8, HBD 3, PSA 117.29, QED 0.22
Compound (SMILES): Cc1nn(Cc2nc(-c3cccc(C4=NCCN4)c3)no2)c(=O)c2ccccc12
InChIKey: LYAFNDDMSXZZDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 386.42, ALogP 2.15, HBA 8, HBD 1, PSA 98.2, QED 0.58
Compound (SMILES): CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: LISXISRRNAENFL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.49, ALogP 3.77, HBA 7, HBD 4, PSA 129.65, QED 0.26
Compound (SMILES): CCCc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: YBOZIGGANROIBK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.62, ALogP 5.1, HBA 6, HBD 1, PSA 65.77, QED 0.33
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: HSAQITXXQNWTND-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 780.16, ALogP 5.28, HBA 6, HBD 7, PSA 206.79, QED 0.07
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: IHEKUSLAEQDILG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.37, ALogP 7.13, HBA 4, HBD 2, PSA 63.25, QED 0.33
Compound (SMILES): Cc1c(N2CCN(Cc3cccc4ccsc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: MTJAGKHXSGRZSK-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 651.73, ALogP 5.76, HBA 8, HBD 1, PSA 76.5, QED 0.22
Compound (SMILES): O=C(NCc1ncccn1)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: SIQUYMKMQRYWDK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.92, ALogP 2.73, HBA 7, HBD 3, PSA 108.48, QED 0.37
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cnccc12
InChIKey: LSZZLIQJUDCSLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)c(C(F)(F)F)c5)cc4)c12)COC3
InChIKey: QDCYNRPXXWEZJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.87, ALogP 4.89, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(N)=O)cc2)[nH]n1
InChIKey: QOHSQTYLLPTMPP-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: FLAP Binding Assay (Test A): Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591. IC50 values were determined by plotting % inhibition versus log compound concentration and using a one site dose response model.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.5, ALogP 2.85, HBA 6, HBD 3, PSA 135.76, QED 0.51
Compound (SMILES): Fc1ccc2nc(-c3cnco3)n(C3CC3)c2c1
InChIKey: LOPOJLHCZCWPOY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.24, ALogP 3.17, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CC4)OCc4ccccc45)cn3)nccc12
InChIKey: WMPDPRRYFWPZOM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.5, ALogP 2.57, HBA 7, HBD 1, PSA 88.93, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCCC5)CC3)c2c1
InChIKey: DQBQKUKRWDAEGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT (unknown origin)
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.63, ALogP 5.61, HBA 4, HBD 1, PSA 58.95, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1
InChIKey: JJNDWKKKSHQIMC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: ONHACLFIIHPLGZ-HEXAKTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from rat KOR expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.65, ALogP 5.48, HBA 3, HBD 1, PSA 43.78, QED 0.54
Compound (SMILES): C#CCO[P@@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: QPPDZAQVRNMGGM-JOCHJYFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 351.32, ALogP 1.88, HBA 5, HBD 1, PSA 95.69, QED 0.63
Compound (SMILES): CC(C(=O)O)C1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: LUQBZEDMKFKMGI-WBVHZDCISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 453.31, ALogP 2.36, HBA 5, HBD 1, PSA 106.77, QED 0.72
Compound (SMILES): COc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: CZAPISOUPRDNGI-JIDHJSLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 418.54, ALogP 3.79, HBA 4, HBD 3, PSA 84.58, QED 0.52
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: RTGHTXKISWZXKJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isothermal titration calorimetry
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.61, ALogP 3.48, HBA 8, HBD 1, PSA 123.85, QED 0.38
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UOQUWTVSXPYAOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): C[C@H](CCC(=O)NCCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MFJKSCWIKMCTMG-RGOSNDNESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Kd = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 880.16, ALogP 9.04, HBA 9, HBD 7, PSA 169.61, QED 0.05
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(I)c1
InChIKey: WRILZXKUOHKYFI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 420.2, ALogP 2.05, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1
InChIKey: KKVBHCAUAJPHTB-CCNCKIRNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 793.87, ALogP 4.82, HBA 10, HBD 6, PSA 242.91, QED 0.03
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Br)c5)CC4)cc3)[nH]c2c1=O
InChIKey: PLUQLUVHIZUZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 587.5, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2s1
InChIKey: SVOXYTTZYOSESO-YDPTYEFTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluorescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 908.1, ALogP 0.77, HBA 12, HBD 13, PSA 362.58, QED 0.02
Compound (SMILES): S=C1Sc2cccc(Br)c2C2=NCCCN12
InChIKey: KUZCOHXDCNJHHJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.24, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CN(C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1ccc(C(=O)NO)cc1
InChIKey: ABLGDAJOSLVGPZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.41, ALogP 1.23, HBA 5, HBD 2, PSA 107.02, QED 0.57
Compound (SMILES): CCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: XFZGIMFFKJAOOH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP5 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 473.57, ALogP 6.22, HBA 4, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCCc3ccccc3)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: VCQVTDCOQNPPOQ-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 577.68, ALogP 4.97, HBA 7, HBD 3, PSA 138.18, QED 0.05
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccc(-c4ccccc4)cc3)cc2s1)C(=O)O
InChIKey: RRUJNTMVKIGGIB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.69, ALogP 8.09, HBA 5, HBD 2, PSA 62.22, QED 0.16
Compound (SMILES): N=C(CCl)NCCCC(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: LDFIAHIZNOGABR-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant human 6His-tagged PAD2 assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 343.86, ALogP 3.56, HBA 2, HBD 3, PSA 64.98, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(OCCN(c3ncc(C(=O)NO)cn3)C(C)C)c3ncnc(C)c3c2)cc1F
InChIKey: QLZIGDJCZXPNRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.53, ALogP 3.35, HBA 10, HBD 2, PSA 135.48, QED 0.26