lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(C2CCN(c3cc(F)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MQOGPGGGVBLMMY-KKSFZXQISA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NCc3ccc(N(C)C)cc3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: KJGMBGXXQMKOLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 343.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 661.83, ALogP 6.05, HBA 9, HBD 2, PSA 114.15, QED 0.17
Compound (SMILES): COc1ccc2c(=O)c(/C=N/NC(=O)OCc3ccccc3)coc2c1
InChIKey: ZNJRBVAMCQZUKX-KEBDBYFISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGE2S1 using PGH2 as substrate measured after 5 mins by ELISA method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.35, ALogP 3.06, HBA 6, HBD 1, PSA 90.13, QED 0.56
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2ccccn2)c1
InChIKey: PSIBOGAVFUGWNZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Inhibition of KV3.1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.43, ALogP 2.67, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: DKYXZFLPCTUSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 490.56, ALogP 1.62, HBA 7, HBD 3, PSA 159.76, QED 0.39
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: ADRVUGPWBAQVJT-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged human CRBN by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 848.91, ALogP 3.79, HBA 12, HBD 1, PSA 166.29, QED 0.27
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: OBHQPSUABDLKKX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.45, ALogP 3.27, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): COc1cc(S(=O)(=O)C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: ZEKSHZPTKVTANE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 313.3, ALogP 1.5, HBA 5, HBD 1, PSA 78.62, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: ORIYXJMMWOOZBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 183.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.46, ALogP 1.86, HBA 7, HBD 1, PSA 112.07, QED 0.63
Compound (SMILES): CC(C)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-DUXKGJEZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human Vasopressin V2 receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: UOHYCDPYXMVDEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.62, ALogP 3.34, HBA 6, HBD 2, PSA 144.07, QED 0.31
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: HBXQTVPEEXIIMM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of recombinant wild type human GluN1/GluN2A receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -60 mV holding potential by electrophysiology assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: ZOPGCNRZFZPRGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.58, ALogP 3.45, HBA 8, HBD 2, PSA 79.61, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: QZVZYYPXIAWQHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 385.23, ALogP 2.24, HBA 6, HBD 2, PSA 124.79, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: GGILFLQLRYSOLS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Inhibition of KV3.1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.57, ALogP 5.29, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: OCKCVMKASHLWDW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.42, ALogP 4.42, HBA 6, HBD 2, PSA 75.47, QED 0.73
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: VRWGJEGSNQCDOR-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 507.57, ALogP 2.47, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cl.O=C(Cc1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NMZTYFMMLJHPKN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 10076 nM (pChEMBL 5)
Descriptors: MW 404.58, ALogP 5.03, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](O)c1ccco1
InChIKey: XSBCFLGDNDHVIP-ZDQJCKGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.57, ALogP 5.02, HBA 5, HBD 5, PSA 136.46, QED 0.21
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1nccs1
InChIKey: OEWYFSMFZVYMCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
InChIKey: NRKPJTBUHZKLGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): N#CCc1cn(-c2cccc(NC3CCCN(C(=O)C4CC4)C3)c2)c(-c2ccc3ccccc3c2)n1
InChIKey: MAACZSCHHJKDPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.6, ALogP 5.57, HBA 5, HBD 1, PSA 73.95, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)c1
InChIKey: OZIZRJFBDUUQNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(C#N)cnc4OC)c3F)ccc12
InChIKey: SSLJTNRXSFBMNK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.47, ALogP 2.72, HBA 8, HBD 2, PSA 138.48, QED 0.42
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)[C@@H](C)O
InChIKey: DWONOJIJAQHCPC-DYVFJYSZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 364.42, ALogP 2.43, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: RKDAMTQMGLWFJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.58, ALogP 4.1, HBA 4, HBD 5, PSA 119.56, QED 0.22
Compound (SMILES): COc1ccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: YUPKKHKTFPHGDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.44, ALogP 3.5, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-ZUENRTTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1219.42
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIKey: ULCIVHLQFMURQB-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.5, ALogP 3.14, HBA 8, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): Cl.O=C(c1ccc[nH]1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ATCXIBXBADTBGE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 13279 nM (pChEMBL 4.880000114440918)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NPQMLNFUSZPESN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.59, ALogP 2.23, HBA 6, HBD 2, PSA 144.07, QED 0.41
Compound (SMILES): O=c1cc(O)cc(CCc2ccc3c(c2)Cc2ccccc2-3)[nH]1
InChIKey: MRUQZCGVIQYKRA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 303.36, ALogP 3.44, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: CXIHYKTXPXCING-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 597.75, ALogP 4.1, HBA 9, HBD 2, PSA 114.15, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: CSICYBUDESSOGV-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.49, ALogP 4, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O
InChIKey: BQMSKLCEWBSPPY-UKRKRAMSSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at GPR183 (unknown origin) transfected in HEK293 cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment using nanoluciferase as substrate incubated for 30 mins by bioluminescence based NanoBiT assay
Measurement: EC50 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCCC1)c1cn(C2CCCCC2)nn1
InChIKey: RRXAWRLAUGXLHH-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 5196 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.2
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC)n1
InChIKey: DNYYSAMEGBUKGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.46, ALogP 3.57, HBA 5, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: ZAEZRHQAXNPZLN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of recombinant wild type human GluN1/GluN2A receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -60 mV holding potential by electrophysiology assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 4.5, HBA 4, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)c3ccccc3)nc3ccccc3n12
InChIKey: WPISLGBRKJFEFJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Evaluation of BRD4 binding inhibition ability: The following experiment was performed to evaluate the ability of [1,2,4]triazolo[4,3-a]quinoxaline derivative of the present invention to inhibit the interaction between BRD4 (BD1+BD2) bromodomain, one of BET protein family, and tetraacetylated histone H4 peptide.The compound was serially diluted at the ratio of 1:5 in assay buffer from 10 mM stock in DMSO (initial concentration: 100 μM) on white OptiPlate-384 (PerkinElmer). A mixture comprising 100 nM GST-BRD4 (BD1+BD2) and 100 nM biotinylated acetyl-histone H4 (Lys5,8,12,16) peptide was prepared in assay buffer (50 mM HEPES pH 7.4; 25 mM NaCl; 0.05% Tween 20; 0.1% bovine serum albumin (BSA); 10 mM dithiothreitol (DTT)). After adding 6 μl of the mixture to the diluent, 6 μl of the pre-mixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads (PerkinElmer, 10 μg/ml in assay buffer, respectively) was added thereto. The samples were incubated in the dark at room temperature for 30 minutes (shaking at 300 rpm). Then, the signals were measured with PerkinElmer Envision HTS Multilabel Reader using an alpha screen protocol of PerkinElmer. Each plate contained the negative control in which biotinylated acetyl-histone H4 peptide and GST-BRD4 (BD1+BD2) were replaced by assay buffer. In the case of using the software GraphPad Prism for calculation, the negative control point was input as a low standard value. The positive control (probe molecule l-BET762 containing protein/peptide mixture) proceeded to pipetting. IC50 value was determined by using GraphPad Prism 3.03 software (or an updated version thereof).
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.45, ALogP 3.21, HBA 6, HBD 2, PSA 84.21, QED 0.49
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C1
InChIKey: KMTYDGYYZOIXRG-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.96, ALogP 2.72, HBA 7, HBD 2, PSA 111.07, QED 0.43
Compound (SMILES): Cl.O=C(CCc1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CVETUNMYUBXSHO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.61, ALogP 5.42, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(C)nc21
InChIKey: BGGQMRVFAYRPSL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RUUWTDVRBGAQCD-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 475.55, ALogP 1.77, HBA 8, HBD 2, PSA 120.3, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(S(=O)(=O)CC)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WSIYLQSFWKMCOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 675.84, ALogP 3.82, HBA 10, HBD 2, PSA 148.29, QED 0.21
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: ABDZDGAYOUCIOR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 530.63, ALogP 4.97, HBA 9, HBD 4, PSA 137.3, QED 0.11
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5cc(C(F)(F)F)ccc5C)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: TVTKUQMRVFDNGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 593.05, ALogP 7.29, HBA 7, HBD 2, PSA 98.72, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: RDDXIDPAWAFIMB-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 519.58, ALogP 2.4, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-KBXCAEBGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HAP1 cells harboring wild type MTAP incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
InChIKey: DAJMAHYQLJFZEY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin) using [3H]-cAMP as substrate incubated for 1 hr by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.43, ALogP 2.62, HBA 5, HBD 0, PSA 52.19, QED 0.87
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCc5ccc(N)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: ZXUWYRWWPADNPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 568.13, ALogP 5.85, HBA 8, HBD 3, PSA 124.74, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: ZRKHYNZBHJKQOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.59, ALogP 2.5, HBA 6, HBD 2, PSA 144.07, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: NXXBDYHMHHINFC-YVEFUNNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Substrate competitive inhibition of human PRMT5/MEP50 complex preincubated for 30 mins with [3H]SAM followed by incubation with 10 uM histone H4 (1 to 21) peptide for 2.5 hrs by radioactive flash plate based scintillation counting analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.52, ALogP 3.52, HBA 6, HBD 2, PSA 101.21, QED 0.63
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PLRIVCSVQZDBGC-MPBGBICISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): CN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: XPTUUTSFMHAOPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 430.5, ALogP 3.93, HBA 6, HBD 1, PSA 75.8, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: HSLWYKOYZUIXSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 449.56, ALogP 3.15, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: UBFAJFSUYSRACR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.48, ALogP 3.54, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: JBGQCEANEMDCFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 451.96, ALogP 2.48, HBA 5, HBD 3, PSA 110.52, QED 0.47
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: KYWJKSPALVBQAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 259.3, ALogP 2.26, HBA 3, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2=O
InChIKey: WLYIDVRUQGGLFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 516.56, ALogP 2.1, HBA 9, HBD 3, PSA 133.84, QED 0.47
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: ZXXFGNYOXQAAKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 626.16, ALogP 5.81, HBA 10, HBD 2, PSA 120.42, QED 0.19
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of N-terminal GST-tagged human CSNK1E (1 to 348 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(NC)c1
InChIKey: SVTYEIYBHHWMJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch-clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.49, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): COc1cc([S+]([O-])C(F)F)c(OC)cc1CCN.Cl
InChIKey: RWURGGHAYKQBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 279.31, ALogP 1.54, HBA 4, HBD 1, PSA 67.54, QED 0.8
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-ZJUUUORDSA-N
Target: Xanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9M5
Assay: Binding affinity to Escherichia coli XGPRT by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccnc1
InChIKey: MOQOMPILSRDJQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 147.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 442.48, ALogP 1.49, HBA 9, HBD 3, PSA 171.95, QED 0.38
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QHXULIILOQCKTQ-NDWCYBODSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1162.41
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: TZVABTORJKXCKT-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1
InChIKey: DUVPEHGLMDEEMV-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 531.57, ALogP 2.91, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): O=C1NCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SYSIOUCDPFMVIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.77, ALogP 1.92, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIKey: KWTIGUCBWQWAAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.93, ALogP 3.68, HBA 8, HBD 2, PSA 116.54, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CCERCNNVCGSWLY-YBVCECKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C(F)(F)F)ccc1CN3
InChIKey: QYNVMKNYPFKRBL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372 residues)/His-tagged cyclinT1 (1 to 726 residues) expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: BUKOXPGUCJWGKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 491.55, ALogP 1.58, HBA 7, HBD 2, PSA 156.96, QED 0.43
Compound (SMILES): O=C(CO)N1CC[C@@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-OAQYLSRUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: SRHRLXJWAANTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.37, ALogP 0.52, HBA 5, HBD 3, PSA 127.59, QED 0.69
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1
InChIKey: CMIRYEYYRRGPKG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: VZYLJPXOWJKLPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.43, ALogP 1.8, HBA 5, HBD 3, PSA 127.59, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: KDAMPCISNLTWPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 558.47, ALogP 3.53, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): Cn1cc(-c2cnc3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)cc(NC2CCNCC2)c1=O
InChIKey: BMPWOCQJTUYDKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC(C)=O)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FHXPYIBOQQULGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 714.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 570.68, ALogP 4.33, HBA 8, HBD 2, PSA 127.98, QED 0.29
Compound (SMILES): O=C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: XXCXONRLKKHITM-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate assessed as inhibition constant for slowly reversible binding by fluorescence based assay
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 445.56, ALogP 2.27, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccccc1
InChIKey: RUVYPTGXKNMWNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 420.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: KSAICMSSAPGTMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 503.6, ALogP 2.53, HBA 6, HBD 3, PSA 146.87, QED 0.39
Compound (SMILES): CCCCCn1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c2ccccc21
InChIKey: RZGZFONKKPMOLH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXgamma using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2)c(Cl)cc1Cl
InChIKey: WTYIFSNJHUSAJN-QGMBQPNBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.22, ALogP 2.83, HBA 5, HBD 1, PSA 98.82, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LYYCGWDNOIGZCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 538.05, ALogP 2.92, HBA 6, HBD 3, PSA 146.87, QED 0.34