lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1Cc1ccccc1)Nc1nccs1
InChIKey: GELVKGWQCBQDIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.48, ALogP 2.42, HBA 9, HBD 1, PSA 102.66, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(OC(F)F)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: MITPKQJEXXSKPY-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.86, ALogP 4.04, HBA 5, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(COc3ccc4[nH]ncc4c3)cc2)cc(OC)c1OC
InChIKey: HBEGHUQEWKHSTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 390.44, ALogP 4.83, HBA 5, HBD 1, PSA 65.6, QED 0.49
Compound (SMILES): Cc1ccc(NC2=C([N+](=O)[O-])C3(NN2)C(=O)Nc2ccccc23)cc1
InChIKey: LSOIXUKWVRGQPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 25080 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.34, ALogP 1.81, HBA 6, HBD 4, PSA 108.33, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UFKPGWMKQUSRPU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.7, ALogP 6.09, HBA 6, HBD 1, PSA 109.19, QED 0.27
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6scnc6c5)C4)ncnc3n2)cc1F
InChIKey: UVZZGKGSJXBEFL-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 501.59, ALogP 4.41, HBA 8, HBD 1, PSA 88.83, QED 0.38
Compound (SMILES): CC(=O)NCCNCc1cccc(CSc2nnc(COc3cccc(-c4ccccc4)c3C)o2)c1
InChIKey: UFOKSZJGZNTTKM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 502.64, ALogP 5.14, HBA 7, HBD 2, PSA 89.28, QED 0.2
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCOCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZVTPKAZPJAACIP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 536.68, ALogP 4.89, HBA 9, HBD 0, PSA 96.2, QED 0.31
Compound (SMILES): CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: FJTJLIWQEFENKJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.61, ALogP 3.57, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccsc4)c3c2)cc1
InChIKey: OZOZXPZUEFPDFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 276.36, ALogP 4.96, HBA 2, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4C[C@H]5C[C@@H]4CN5)nc4ccccc4c32)c1
InChIKey: NWECAOLUFXZCIG-JAXOOIEVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.9, ALogP 4.44, HBA 4, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: YUIQSHMOOUVCRD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 532.69, ALogP 5.82, HBA 8, HBD 0, PSA 86.97, QED 0.26
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: XULXOOYYDMYNTR-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 561.63, ALogP 1.34, HBA 8, HBD 5, PSA 180.36, QED 0.22
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4nn(C)c(C)c4c3)cc(C3CC3)nc21
InChIKey: ZJPJQITYCOINOO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.45, ALogP 3.78, HBA 6, HBD 1, PSA 77.63, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)cc1F
InChIKey: WDMZTHOEOUQZOQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 452.53, ALogP 5.38, HBA 3, HBD 2, PSA 85.91, QED 0.44
Compound (SMILES): Nc1ccc2cccc(OCCOCCOc3cccc4ccc(N)nc34)c2n1
InChIKey: WHNPLRVDCBVSSQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(C)(C)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: HIDXKGPBCQRICV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.46, HBA 6, HBD 1, PSA 63.41, QED 0.52
Compound (SMILES): Cc1ccc(N2CCCC2=O)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIKey: DGPMJAGIYXRQBN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.4, ALogP 3.28, HBA 6, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): O=c1n(CCCCc2cccc(F)c2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1
InChIKey: HKFWSOWZPUPCOX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.66, ALogP 6.76, HBA 4, HBD 0, PSA 30.17, QED 0.21
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIKey: LAUAPNJFWPNCAE-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.89, ALogP 3.48, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCO3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JPLACHSPJSICQI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.48, ALogP 1.54, HBA 8, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1Cl
InChIKey: YODCAONTLCAEFO-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.82, ALogP 4.26, HBA 4, HBD 3, PSA 95.69, QED 0.48
Compound (SMILES): Nc1ccc2cc(OCc3cn(CCOCCOc4cccc5nc(N)ccc45)nn3)ccc2n1
InChIKey: OMONRHUVLLHORH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3ccc4ccccc4c3)nc(NN)c2C#N)ccc1O
InChIKey: UGDOUBIPKVKILV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 1 hr by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 382.42, ALogP 4.44, HBA 6, HBD 3, PSA 104.19, QED 0.36
Compound (SMILES): Cc1ccc([C@H](CC(N)=O)NC(=O)c2c[nH]nc2-c2ccccc2)cc1
InChIKey: GCRJIIIMZZWAHB-KRWDZBQOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.41, ALogP 2.73, HBA 3, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): Cc1ncsc1CCn1ccnc1C(=O)O
InChIKey: HAUQXXXIRNVUMT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.28, ALogP 1.59, HBA 5, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIKey: MVSOCCKVJJXAJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.72, ALogP 5.93, HBA 10, HBD 1, PSA 99.61, QED 0.29
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2ccnc(-n3ccnc3)c2)CC1
InChIKey: QTNBSWRROIXEHS-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 1.95, HBA 5, HBD 1, PSA 69.04, QED 0.94
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): OC1(CNCc2ccc3nc(Cn4cc(-c5ccc(F)c6[nH]ncc56)nn4)cn3c2)CCCCC1
InChIKey: WKFPJVJFXARUFA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 474.54, ALogP 3.44, HBA 8, HBD 3, PSA 108.95, QED 0.33
Compound (SMILES): C=CCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: SVXMEHXVFJELMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.9, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): Fc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: WGGHIPHDWDVQSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 217.25, ALogP 2.08, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CCCCc1nc2c(N)nc3sccc3c2n1Cc1ccc(CN)cc1
InChIKey: LYQNEDDKFDWRKE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.51, ALogP 4.08, HBA 6, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PIWRDFLWHLHZRZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1C2[C@H]1O[C@H]1C3=O
InChIKey: UBVHBTLDPUYTDO-BTSWOQPFSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 60 mins by ADP-Glo reagent based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 350.33, ALogP 1.99, HBA 6, HBD 3, PSA 107.36, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(NCC(N)CF)nc3c2cnn3C)ccc1Cl
InChIKey: UZSSZIHNQQCOAV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.83, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: JHSWXVVKRDPJCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.1, ALogP 0.69, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CN1CCn2c(nc3ccc(-c4cc5cnc(C6CC6)nc5n(-c5ccc(OC(F)F)cc5)c4=O)cc32)C1
InChIKey: ZSPXNEJMDKEWGX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.54, ALogP 4.72, HBA 8, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3cn(C)nc3c2)s1
InChIKey: SOCQQHNGEWGQLF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.06, HBA 8, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc([N+](=O)[O-])c3)O2)nc(N2CCOCC2)n1
InChIKey: REHZEYOLYQPHLH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.48, ALogP 2.78, HBA 11, HBD 2, PSA 153.92, QED 0.42
Compound (SMILES): CNc1nc(=O)c(-c2cccc(Cl)c2)c2cc(C(F)(F)F)ccn12
InChIKey: UULMMYHCWQORSD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.73, ALogP 4.08, HBA 4, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(CNc3ccccc3)c(O)c2)cc1
InChIKey: APJBJZZDDRKAOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.49, ALogP 5.88, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PCTNLKHCECIXOZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n([C@@H]3CC[C@H]3c3ccccc3)c(C)nc12
InChIKey: HRZMJUBMTWPRQH-PGRDOPGGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 508.41, ALogP 6.4, HBA 5, HBD 2, PSA 84.22, QED 0.33
Compound (SMILES): COc1c(COc2ccc(OCc3cccc(C#N)c3)c(CNCCO)c2)cccc1-c1ccccc1
InChIKey: UELOVMWCVZKZDE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.59, ALogP 5.47, HBA 6, HBD 2, PSA 83.74, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC[C@@]4(C)[C@H](C)Cc4cc(C(=O)O)co4)C3=CC[C@H]2C1(C)C
InChIKey: BFVIRAAXLGPRMK-DYEWXVTBSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 508.7, ALogP 7.61, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: ODSHIRVEOVEADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 470.6, ALogP 1.53, HBA 5, HBD 1, PSA 104.02, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c(O)c1
InChIKey: BPRRBYGULULUKZ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.25, ALogP 5.75, HBA 4, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)cc(C)n1
InChIKey: XHNXNEGZACBWIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.54, ALogP 5.07, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Cc1ccc(CNc2nc(NC[C@@H](N)CF)nc3c2cnn3C)cc1Cl
InChIKey: NZFUJGZQDUTNLU-LBPRGKRZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5652 nM (pChEMBL 5.25)
Descriptors: MW 377.86, ALogP 2.65, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C1Cc2ccc(-c3cccc(OC(=O)[C@H]4[C@@H](c5ccccc5)[C@H](C(=O)O)[C@@H]4c4ccccc4)c3)cc2N1
InChIKey: WCHRAUNAFWDBJD-KRCBVYEFSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.55, ALogP 5.65, HBA 4, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIKey: OJSHXAYCWQBSIA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 570.13, ALogP 6.17, HBA 6, HBD 3, PSA 113.69, QED 0.25
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1cc(F)c(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: MRHDFJKDKIZQEB-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 713.74, ALogP 7.2, HBA 10, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): CN(CCN)Cc1cncc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIKey: IUAONCLHNDWXPD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.51, ALogP 2.85, HBA 7, HBD 2, PSA 131.46, QED 0.39
Compound (SMILES): O=C(CCc1cc(C2(C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: OCVYHEUHZXPGKN-KDOFPFPSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of wild type APOL1 containing G0 in human U2OS cells incubated for 80 mins by thallium flux based FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.42, ALogP 3.2, HBA 3, HBD 4, PSA 94.22, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](CSC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NIWUSTRVMSEHNV-ASDZUOGYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 536.51, ALogP 1.47, HBA 13, HBD 1, PSA 168.8, QED 0.39
Compound (SMILES): CNS(=O)(=O)Cc1cc(Cl)cc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2cccc(OC)c2Cl)CC3)c1
InChIKey: CDJVZDRSWJUSDD-AWEZNQCLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 537.47, ALogP 4.21, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): Cc1cccc(C)c1OCCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NPFJREDMSSEFJB-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in CHO cells by whole-cell patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.58, ALogP 5.77, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): C[n+]1cccnc1Cl
InChIKey: QZLUCAPHRNBQKI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.37
Compound (SMILES): Cc1nc(NC(C)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2scc(C)c2n1
InChIKey: IZUQRCIFDMGOBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 514.5, ALogP 4.42, HBA 7, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1OC
InChIKey: YTIXTMYOCJLXMB-GAJHUEQPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 570.65, ALogP 5.41, HBA 9, HBD 3, PSA 134.78, QED 0.28
Compound (SMILES): Oc1cc2c3c(c1Cl)-c1ccccc1C[C@@H]3NCC2
InChIKey: GBNNMKRWZDUAHL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C (unknown origin)
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 271.75, ALogP 3.46, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccn(CCN(C)C)c23)c2ccccc12
InChIKey: WTBTYGXICUROOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.66, ALogP 5.72, HBA 5, HBD 2, PSA 83.44, QED 0.27
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: ZPUSWRDJKBKBRX-WCSIJFPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 521.63, ALogP 3.5, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): N#Cc1ccc2c(c1)NC1=C(C(=O)CCC1)C(c1ccc(C(F)(F)F)cc1)N2C(=O)CCl
InChIKey: PXIKQECKJAAWLY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 459.86, ALogP 5.32, HBA 4, HBD 1, PSA 73.2, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(-c2ccccc2)cc1F
InChIKey: NQXQTTQXNDOJED-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.24, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
InChIKey: OYFTZDRWXGWCFB-NFBCFJMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.53, ALogP 2.17, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)cc2)CC1
InChIKey: JTJZEGJVMQRWOI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5F)cc4)c3c2)cc1
InChIKey: NASFWLFVXAMVKI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.59, ALogP 6.18, HBA 4, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4cc(Cl)c(O)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: SOFNUEJFXSIHAE-KRWDZBQOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.46, ALogP 7.99, HBA 5, HBD 2, PSA 84.58, QED 0.24
Compound (SMILES): CC(CO)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCC(=O)N3)n1
InChIKey: DLCATSWTSDEZRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.38, ALogP 1.62, HBA 8, HBD 3, PSA 131.26, QED 0.58
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3ccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)c2)CC1
InChIKey: WEIGHDLMKZGMAN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): Fc1ccc(COc2cccc(CNCc3cccnc3)c2)cc1
InChIKey: AJTLMMADSZFVTJ-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CCOC(=O)C(Cn1cccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XAZRGZQHQTYPFP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.45, ALogP 3.04, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(CC)cccc3CC)c2)c2cn[nH]c2n1
InChIKey: NCAJNMIQZYBCNB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 646.76, ALogP 5.06, HBA 9, HBD 4, PSA 153.17, QED 0.15
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1nc[nH]n1
InChIKey: QRRUXNVQGIXBIR-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 285.28, ALogP 2.32, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COc1ccccc1Sc1c[nH]c2c(=O)[nH]cnc12)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WNLLYYAVRNAOLU-KXDXSHKGSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 689.73, ALogP 5.37, HBA 8, HBD 5, PSA 175.5, QED 0.07
Compound (SMILES): COc1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IQMVFRJPAHOTSM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 558.06, ALogP 3.88, HBA 8, HBD 6, PSA 149.53, QED 0.13
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)CN(S(C)(=O)=O)CC5)c3n2)cn1
InChIKey: YALRFWAHJUJPAN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.63, ALogP 3.13, HBA 8, HBD 0, PSA 93.45, QED 0.34
Compound (SMILES): C#CCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: TZTXMZAJTSHRRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.63, ALogP 4.71, HBA 5, HBD 2, PSA 66.07, QED 0.31
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C(=O)OC)c1
InChIKey: VOGFVOSMULGXOF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.53, ALogP 2.35, HBA 10, HBD 1, PSA 116.28, QED 0.37
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)c2ccc3[nH]c(=O)n([C@H](C)C(C)(C)C)c3c2)nc1
InChIKey: PCJUZUZTHKAZFK-LSDHHAIUSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.49, ALogP 4.13, HBA 4, HBD 2, PSA 79.78, QED 0.71
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: IRWGAFXQIBUNOW-YJKLBIRBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 546.62, ALogP 2.74, HBA 10, HBD 4, PSA 131.12, QED 0.24
Compound (SMILES): CCCCOc1nnc(CNc2ncnc3sc4c(c23)CCCC4)o1
InChIKey: PCSDDBMUJVKQDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.46, ALogP 3.74, HBA 8, HBD 1, PSA 85.96, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4F)cc23)cc1
InChIKey: LMZAPPLNUHEMSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.46, ALogP 4.04, HBA 7, HBD 1, PSA 84.84, QED 0.52
Compound (SMILES): COc1ccc(Cc2cn[nH]c2)nc1-c1cccc(Cl)c1
InChIKey: MRQGJUIFWPGNDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.76, ALogP 3.72, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(-c2cnc3cc(Nc4cn(C)cn4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: XPSCTAWDRZNUCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.46, ALogP 3.98, HBA 8, HBD 2, PSA 94.71, QED 0.41
Compound (SMILES): COc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)nc23)c1
InChIKey: CGGZSMCAABSIGY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 375.43, ALogP 3.16, HBA 6, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(C)ccc34)C(=O)NC2=O)cc1
InChIKey: DNKMKNKLWSHSJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CC(C)(NC(=O)c1nnsc1NC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: HPWHNDFJZREUQH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.34, ALogP 4.76, HBA 5, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n(C)n1
InChIKey: XPMKFPCTFRLKNT-KSVNGYGVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 453.46, ALogP -0.29, HBA 12, HBD 4, PSA 171.16, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2)cc1
InChIKey: LYWITZYGHOARGJ-DSNGMDLFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 39790 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.67, ALogP 2.18, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(F)cc3n2C1c1ccsc1
InChIKey: ZJQZOFDYIGGNGE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.41, ALogP 4.09, HBA 6, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: KBOCSGMLIVENJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccn3)n[nH]2)cc1
InChIKey: RJDNQQFLZYNJGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.28, ALogP 2.62, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cn1
InChIKey: LDJVPQRBLXKIML-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 1.92, HBA 8, HBD 2, PSA 118.99, QED 0.69
Compound (SMILES): O=C(Nc1cccc([C@@H]2C[C@H]2NCC2CC2)c1)c1ccccc1
InChIKey: YZEKPASSERTJTD-RBUKOAKNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.41, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC3(N)CCC3)nc21
InChIKey: QUPLGQLELFDWJI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.41, ALogP 3, HBA 8, HBD 3, PSA 102.91, QED 0.57