lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: CADWEAQZDPDICY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.62, HBA 7, HBD 2, PSA 89.64, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VXSJWKBAGWTAGD-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 500.6, ALogP 1.53, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): COc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: JKBDUTOVEZDURP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 473.56, ALogP 3.68, HBA 10, HBD 2, PSA 101.22, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: WGWOTDVEGTZTNI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 228.25, ALogP 2.24, HBA 3, HBD 1, PSA 47.14, QED 0.86
Compound (SMILES): CCn1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
InChIKey: QVEJJPRKGPRJKU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 572.67, ALogP 5.13, HBA 5, HBD 4, PSA 138.66, QED 0.2
Compound (SMILES): C[C@H]1C(=O)N(CC#N)c2cnc(Nc3cc(F)c(O)c(F)c3)nc2N1C
InChIKey: DISNHWOXECWJHV-QMMMGPOBSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.32, ALogP 1.9, HBA 7, HBD 2, PSA 105.38, QED 0.64
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(Br)c2oc3ccccc3c12
InChIKey: PUTLVLVMSVXIKL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.08, ALogP 4.58, HBA 2, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): C[C@H](c1ccc(F)c(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: IKJZVJSFYFMWTK-SECBINFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.39, ALogP 2.99, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCCC)ccc2SC)cc1
InChIKey: OZMWNRSILHTVFV-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.73, ALogP 7.71, HBA 4, HBD 2, PSA 67.43, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)cc2)CC1
InChIKey: YFOBKAFIOGWLEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.49, ALogP 2.06, HBA 9, HBD 2, PSA 118.34, QED 0.49
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCCC3)c2)C2(C)CN(C)C2)cc1
InChIKey: JOGLPHNKVFJKIK-DEOSSOPVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.55, ALogP 3.99, HBA 4, HBD 1, PSA 39.6, QED 0.85
Compound (SMILES): COCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5cnc6cccnn56)c4)ccc23)cc1
InChIKey: DAZDNBXTKMCCKK-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 541.61, ALogP 5.83, HBA 7, HBD 1, PSA 82.68, QED 0.21
Compound (SMILES): N#Cc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: SIMZMZNDNIVHSX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.79, ALogP 4.57, HBA 5, HBD 1, PSA 92.05, QED 0.56
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(Nc3nccc(Cc4ccc(F)cc4F)n3)ccc2c1=O
InChIKey: KILARYBDIIORPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by manual patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.43, ALogP 4.44, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): Nc1nccc2c(NCC34COC(COc5ccn6ccnc6c5)(C3)C4)cccc12
InChIKey: XHRJDUDXRVEJDI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human FXIIa (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.5, HBA 7, HBD 2, PSA 86.7, QED 0.51
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: YSZWGPUOIAODBJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.6, ALogP 4.8, HBA 8, HBD 2, PSA 99.41, QED 0.54
Compound (SMILES): Cc1cc(O)c(C(c2cc(C3CC(C(=O)O)C3)ccc2O)c2c[nH]nc2C(=O)O)cc1C
InChIKey: WAYNHFHBPARBJT-UHFFFAOYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Displacement of (S)-3-(5-chloro-2-hydroxyphenyl)-3-hydroxy-6-(trifluoromethyl)indolin-2-one from biotinylated His6-tagged human IL-1 beta (117 to 269 residues) expressed in Escherichia coli BL21(DE3) by 19F NMR displacement assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 436.46, ALogP 3.89, HBA 5, HBD 5, PSA 143.74, QED 0.39
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIKey: ZUZRRPADJRWWIE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) by FRET analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.35, ALogP 2.5, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-n4ncnn4)c3)nc12
InChIKey: KOKCUQLKPXZZCT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.37, ALogP 1.89, HBA 10, HBD 2, PSA 121.64, QED 0.55
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1
InChIKey: HXMYHCWQFBVNSN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 32430 nM (pChEMBL 4.489999771118164)
Descriptors: MW 384.48, ALogP 4.99, HBA 3, HBD 2, PSA 46.28, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIKey: FUKAPOFBRYTBEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.45, ALogP 4.29, HBA 6, HBD 2, PSA 84.23, QED 0.4
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(N)=O)cc1
InChIKey: NFAPMJUXUFRJMJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 2, PSA 99.82, QED 0.54
Compound (SMILES): COc1ccc2[se]n(-c3ccccc3)c(=O)c2c1
InChIKey: PVLZQQLCXKTQDL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.21
Compound (SMILES): O=C(NCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1C1CC1
InChIKey: OMEPWIUDEAIWSB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.48, ALogP 5.03, HBA 4, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(-c4ccncc4)nn23)c1
InChIKey: SFBZOJORTROAIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.31, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccccc4)cs3)c(=O)oc12
InChIKey: XNNBLXAAOUZTQU-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 5.15, HBA 7, HBD 1, PSA 76.72, QED 0.27
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: SITYBHHGTGRBFD-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 509.74, ALogP 5.58, HBA 3, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCN3CCOCC3)c(C)c1C2=O
InChIKey: JCZZHJORCPOVQW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 551.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.37, ALogP 0.72, HBA 8, HBD 1, PSA 114.88, QED 0.71
Compound (SMILES): Oc1ccc(Cl)cc1C1CC(c2ccco2)=NN1
InChIKey: DGEBIFXTKLZRPE-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 720000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 262.7, ALogP 3.08, HBA 4, HBD 2, PSA 57.76, QED 0.87
Compound (SMILES): CCCN(CCCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: OOGJNCVMSRKCSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.54, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: ASQQECGBHUBPPX-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.34, ALogP 3.25, HBA 2, HBD 3, PSA 73.99, QED 0.76
Compound (SMILES): O=C1N(c2ccc(C(F)(F)F)cc2)CCC12CCN(CC1CCOCC1)CC2
InChIKey: BGQSWKJJGRZFBF-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.45, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Clc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: ZUVCGIHLGPZJCR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.62, ALogP 3.98, HBA 5, HBD 1, PSA 42.32, QED 0.66
Compound (SMILES): CC(C)n1c(=O)ccc2nc(Nc3cnc(C#N)c(N[C@H]4CC[C@@H](N)CC4)c3)ncc21
InChIKey: NPKYXBHNZYFDOO-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins followed by ATP addition and measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.51, ALogP 3.06, HBA 9, HBD 3, PSA 134.54, QED 0.58
Compound (SMILES): COCCn1c(=O)n(C)c2cnc(Nc3ccc(OC)cc3C)cc21
InChIKey: XZLQPBVRSSDYDI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.4, ALogP 2.44, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): Cc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1C
InChIKey: SLYQAQYWJKAEHY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(CCOCc2ccccc2)c(=O)n3C2CCCC2)c(C)c1
InChIKey: ABSHJLDAUIAXFN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 472.59, ALogP 5.59, HBA 7, HBD 1, PSA 70.31, QED 0.32
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(N)cc3)no2)C1
InChIKey: WQVNASOIOUTXNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 380.47, ALogP 4.22, HBA 5, HBD 1, PSA 68.18, QED 0.67
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccco3)cc2/C1=C/c1ccc[nH]1
InChIKey: XAYAXZUNFWEZJF-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.32, ALogP 3.35, HBA 3, HBD 3, PSA 87.13, QED 0.65
Compound (SMILES): CNCCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TWMCQRQBDJOIKS-BTSRZBPPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.52, ALogP 2.24, HBA 5, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): CCCCCCCCNc1cc(O)cc(=O)[nH]1
InChIKey: WSPONUOITMKTBK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 238.33, ALogP 2.85, HBA 3, HBD 3, PSA 65.12, QED 0.61
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccccc1
InChIKey: IPUXYLQRBMLRTG-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) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 839.35, ALogP 6.08, HBA 10, HBD 4, PSA 195.19, QED 0.09
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)s1
InChIKey: ZYJSMVUBCQLWCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.84, ALogP 6.29, HBA 4, HBD 1, PSA 59.3, QED 0.37
Compound (SMILES): CC(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ZTSZUSXRDOMXDM-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 480.57, ALogP 0.74, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4cnccn4)c3)nc12
InChIKey: FAKNNQLKTIEJJO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 3.38, HBA 8, HBD 2, PSA 103.82, QED 0.56
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: SVLLKLFGGWAXTK-OKHPUOTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 477.57, ALogP 5.61, HBA 6, HBD 0, PSA 77.05, QED 0.32
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc(B(O)O)cc3F)ncc21
InChIKey: PVHFHHMQMUGEIM-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.19
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)c(F)c3)c2)n1
InChIKey: TXNCMSYWQCBOQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 477.35, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): C[C@H](c1c[nH]cn1)c1cccc2ccccc12
InChIKey: DZSQSLQSMKNVBV-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha2A-adrenoceptor
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 222.29, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(-n4ccc(C)n4)n3)n2C)c(F)c1
InChIKey: RIPLVXIMJZIYHZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.51, ALogP 4.87, HBA 9, HBD 1, PSA 105.2, QED 0.26
Compound (SMILES): c1ccc(CNCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: PITGQRKFJHYWAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.41, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1ncccc1-n1c(=O)c2nn(C)cc2c2ccc(Cl)cc21
InChIKey: YEWMXFJHGLBEAL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.77, ALogP 3.23, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Cc1[nH]nnc1C(=O)N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1
InChIKey: RMDOXENFDDCWNA-MWOZDUBJSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 891.92, ALogP 3.7, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCCC1C(=O)NCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: SOMNDHYVFUXZDO-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) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 704.79, ALogP 3.38, HBA 10, HBD 4, PSA 184.29, QED 0.13
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: SOTLPEAIILRIPV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 552.61, ALogP 2.55, HBA 12, HBD 2, PSA 146.44, QED 0.35
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)O)cc2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: LEOLGWDLTBUDQA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.51, ALogP 6.79, HBA 5, HBD 2, PSA 88.25, QED 0.3
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: CDRNFZNHLRPDET-VWLOTQADSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 629.19, ALogP 5.78, HBA 8, HBD 3, PSA 129.95, QED 0.17
Compound (SMILES): Cc1ccc(-c2noc([C@H](C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FIEZLQYDBKYFJU-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.59, ALogP 7.37, HBA 6, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NCCOC)OC2
InChIKey: HDKAHHDOHCTNGS-NRKFCHRDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 285.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.58, ALogP 1.36, HBA 7, HBD 3, PSA 114.32, QED 0.29
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2CCCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIKey: HDEFPSLBSGSNJP-IWPPFLRJSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.54, ALogP 3.49, HBA 6, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): c1cncc(Oc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: ZEQQGSFKDTZOKO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 238.25, ALogP 2.66, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: DLAQHOKESBNHEQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 655.76, ALogP 5.97, HBA 9, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3ccccc3)c2)cc1O
InChIKey: QCEGCKHNSSSETG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.31, ALogP 3.94, HBA 4, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3cccc(Cl)c3)c2)cc1O
InChIKey: KITCGABOPRSTRW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.77, ALogP 4.55, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cc(C2CC2)nn1
InChIKey: LJLJHQOZRQYPKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full length GST-tagged recombinant human ASK1 using MBP as substrate incubated for 20 mins by cell based assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 458.5, ALogP 3.83, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(NS(=O)(=O)c4ccc(CC)cc4)cc3)cc2)cc1
InChIKey: CFZJSVICEGWSCL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCH-L1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.68, ALogP 6.08, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4C(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: DUPYRLGVVZUJRR-RAHMEPJVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 436.64, ALogP 4.86, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc2c1NS(=O)(=O)CCC(F)(F)F
InChIKey: LWLOEOVWVIKPHG-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 600.67, ALogP 5.96, HBA 8, HBD 3, PSA 118.13, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: GHNOCGMJBOQUCP-SFHVURJKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.51, ALogP 3.68, HBA 6, HBD 2, PSA 87.16, QED 0.64
Compound (SMILES): CC(=O)Nc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: JMTUTFXWFYRLQT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): CCCCCCCNc1cc(O)cc(=O)[nH]1
InChIKey: ARRVUSKACJKIGK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 224.3, ALogP 2.46, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: AHRINDZHINOHFY-WQEZNJRFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 3982.53
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cnco1)OC2
InChIKey: TWHKLSRFZKOXHW-ZYRCWTSVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 427.5, ALogP 2.39, HBA 7, HBD 2, PSA 102.02, QED 0.56
Compound (SMILES): CC(C)Cc1ccc(C(C)CN2CCNC[C@@H]2CCCCN2CCN(CC(C)c3ccc(CC(C)C)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1
InChIKey: GEZKIFYALUURDI-MUNPNKEOSA-N
Target: Palmitoyltransferase ZDHHC9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y397
Assay: Binding affinity to ZDHHC9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 681.07, ALogP 8.37, HBA 5, HBD 2, PSA 41.98, QED 0.14
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: JPFOHPMLFUDPSL-ISXPZDICSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 656.26, ALogP 6.43, HBA 8, HBD 1, PSA 105.37, QED 0.17
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: LQAMNACDVZLTDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.58, ALogP 4.99, HBA 9, HBD 4, PSA 126.22, QED 0.12
Compound (SMILES): CCCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JNPBFKFVHWCUPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.61, ALogP 5.76, HBA 4, HBD 1, PSA 48.47, QED 0.38
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: OYRJNVBTXYPUNW-AWXZYBQUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 810.95, ALogP 5.7, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): C[C@H](NC(=O)c1cn(CC(=O)NCCc2ccc(Cl)cc2)c2cc(F)ccc2c1=O)c1ccccc1
InChIKey: PIOUFXJFYQKAHL-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.98, ALogP 4.64, HBA 4, HBD 2, PSA 80.2, QED 0.37
Compound (SMILES): C#CCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: RTTYWUFVOVNLOQ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 1.2, HBA 7, HBD 2, PSA 89.64, QED 0.51
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)(CO)CO
InChIKey: NEUKRMRRBGGIPY-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.52, ALogP 2.99, HBA 6, HBD 4, PSA 99.02, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: XFDWKMREXUNRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 655.65, ALogP 6.58, HBA 10, HBD 2, PSA 146.17, QED 0.19
Compound (SMILES): O=C(CC(F)(F)F)Nc1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: GRPWXARKZJIDLV-WDZFZDKYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.33, ALogP 3.95, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCC(=O)O)C2)c(OC(F)F)n1
InChIKey: OZBOSXMOBYAVAW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 447.48, ALogP 3.78, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2cccc(Br)c2)c(N)n1
InChIKey: NXXMMXUZMBDQPU-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 353.18, ALogP 1.39, HBA 7, HBD 3, PSA 146.98, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YDAYHYMXNMILPX-FDMMPWTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 14370 nM (pChEMBL 4.840000152587891)
Descriptors: MW 789.26, ALogP 7.85, HBA 7, HBD 0, PSA 92.58, QED 0.17
Compound (SMILES): Cl.N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: ICVFNZHTHCYWPU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from monoclonal DOR (unknown origin) expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(NC(=O)NC)c2ncn(C)c2n1
InChIKey: VERYIUBILUMSSE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 381.42, ALogP 3.06, HBA 6, HBD 2, PSA 98.87, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: HKNOWDFASFVKBD-CVWNIFJYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1096.26
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(C4(N(CC)C(C)C)COC4)c(F)c3)c3c(N)ncnc3n2C)cc1
InChIKey: HHILMGVBNVWONY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Peptide30 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 318.5 nM (pChEMBL 6.5)
Descriptors: MW 528.63, ALogP 5.1, HBA 7, HBD 2, PSA 98.3, QED 0.31
Compound (SMILES): CP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: WYWXVASZSLSEEG-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 553.88, ALogP 5.74, HBA 3, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)C(CN2CCCCC2)CC3)cc1
InChIKey: BDOVPRLMRCYJLC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.54, ALogP 4.04, HBA 5, HBD 2, PSA 74.57, QED 0.47
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Br)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: LURGOHUCQQEPPY-FJNJALAMSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.42, ALogP 3.38, HBA 7, HBD 0, PSA 116.05, QED 0.23
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NCC(C)C)OC2
InChIKey: NFKDUEJPTPFBSQ-SXWXHZGTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 137.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 473.61, ALogP 2.37, HBA 6, HBD 3, PSA 105.09, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)SCc2ccccc2)C1c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: RBFLFTNFLMYHSP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 532.57, ALogP 5.64, HBA 7, HBD 1, PSA 94.17, QED 0.42